data_1pa4_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 1pa4 _Structure_validation_residue.Date_analyzed 2016-10-06 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 7.5 mt-10 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.321 -0.252 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 49.09 -168.79 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 110.271 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.506 ' O ' ' CB ' ' A' ' 12' ' ' ASP . 0.4 OUTLIER -42.75 -42.8 3.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.562 1.163 . . . . 0.0 109.347 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 15.3 tt0 -40.79 -67.92 0.21 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 110.311 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 9.3 t30 -47.86 -34.14 8.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.298 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' ASP . . . . . 0.506 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 1.0 OUTLIER -61.02 -47.73 85.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.293 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 3.2 mt -60.97 -41.46 89.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.547 1.154 . . . . 0.0 109.295 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.47 ' CG1' HG12 ' A' ' 38' ' ' VAL . 1.5 mp -60.62 -46.09 96.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.316 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 12.2 ttt180 -67.11 -24.69 65.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.327 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.473 HD21 ' CG1' ' A' ' 76' ' ' VAL . 0.2 OUTLIER -63.18 -62.08 1.94 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 109.301 179.963 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.529 HD11 ' CD1' ' A' ' 73' ' ' PHE . 1.4 mm -51.98 -34.36 17.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 46.7 t30 -63.91 -51.84 62.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.33 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -49.0 -30.36 5.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 0.0 110.283 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.474 ' CG2' ' N ' ' A' ' 21' ' ' VAL . 0.3 OUTLIER -74.28 -62.77 1.4 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.443 1.09 . . . . 0.0 110.4 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . 0.474 ' N ' ' CG2' ' A' ' 20' ' ' THR . 77.6 t -38.57 -30.22 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 109.345 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.535 ' O ' ' CB ' ' A' ' 23' ' ' HIS . 46.6 mm -71.59 100.17 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 0.0 109.289 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.535 ' CB ' ' O ' ' A' ' 22' ' ' ILE . 0.8 OUTLIER 90.99 -7.59 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.591 180.0 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.405 ' HB2' ' O ' ' A' ' 20' ' ' THR . 58.6 mm-40 -116.74 179.63 3.96 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 110.279 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.464 ' CG1' ' HA ' ' A' ' 21' ' ' VAL . 4.7 mm 70.29 88.89 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 109.331 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 3.2 m-85 -37.8 122.05 0.95 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 111.008 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.427 ' O ' ' C ' ' A' ' 28' ' ' GLU . 15.2 t30 59.44 94.35 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.427 ' C ' ' O ' ' A' ' 27' ' ' ASN . 1.5 tm-20 -35.96 121.53 0.66 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 110.318 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.505 ' O ' ' CG2' ' A' ' 32' ' ' THR . 0.9 OUTLIER -146.51 -67.8 0.27 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 110.398 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' VAL . . . . . 0.616 ' HB ' ' CE1' ' A' ' 66' ' ' PHE . 16.4 m -54.33 -18.9 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.77 -15.98 14.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' THR . . . . . 0.505 ' CG2' ' O ' ' A' ' 29' ' ' THR . 10.1 t -93.93 -28.7 15.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.1 . . . . 0.0 110.388 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . 0.431 ' O ' ' CB ' ' A' ' 34' ' ' HIS . . . -37.15 -92.0 0.01 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.499 1.124 . . . . 0.0 111.009 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.431 ' CB ' ' O ' ' A' ' 33' ' ' GLY . 0.9 OUTLIER 82.32 85.98 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 0.775 . . . . 0.0 109.595 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.483 ' CG1' ' HB ' ' A' ' 38' ' ' VAL . 3.2 t -64.23 156.76 5.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.272 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' THR . . . . . 0.422 ' O ' ' OG1' ' A' ' 36' ' ' THR . 0.0 OUTLIER -132.4 8.02 4.25 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 110.393 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' HIS . . . . . 0.419 ' O ' ' O ' ' A' ' 38' ' ' VAL . 1.6 t-160 -145.53 -64.39 0.33 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.615 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.483 ' HB ' ' CG1' ' A' ' 35' ' ' VAL . 2.8 p 40.19 90.66 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.98 128.73 33.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.518 1.136 . . . . 0.0 109.287 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.447 ' CD1' ' O ' ' A' ' 43' ' ' ASP . 2.2 mm? -90.64 114.11 26.32 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' SER . . . . . 0.508 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 0.2 OUTLIER -87.44 109.01 19.27 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.543 1.152 . . . . 0.0 109.977 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . 0.508 ' CB ' ' O ' ' A' ' 41' ' ' SER . 0.8 OUTLIER 82.12 -69.32 0.07 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 109.349 -179.962 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . 0.513 ' O ' ' CD2' ' A' ' 44' ' ' LEU . 3.4 t0 -169.84 -53.25 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.333 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.513 ' CD2' ' O ' ' A' ' 43' ' ' ASP . 1.8 mt -149.89 18.87 0.89 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 109.316 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.443 HD21 ' CA ' ' A' ' 86' ' ' ALA . 1.2 mt -75.57 -60.54 2.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.363 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . 0.505 ' HB2' ' CB ' ' A' ' 41' ' ' SER . 9.4 m-70 -126.46 145.93 50.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 109.61 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' VAL . . . . . 0.43 ' O ' ' O ' ' A' ' 90' ' ' HIS . 3.8 t -132.29 97.43 2.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.102 . . . . 0.0 109.303 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.494 ' CG2' ' CG2' ' A' ' 92' ' ' VAL . 22.4 m -79.28 83.9 5.27 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 1.112 . . . . 0.0 110.379 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 34.5 m -78.99 111.22 15.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 0.0 109.265 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' TYR . . . . . . . . . . . . . 3.5 m-85 -67.09 -28.44 68.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 111.021 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.623 HD13 ' CE1' ' A' ' 66' ' ' PHE . 6.0 mt 63.22 137.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.445 1.091 . . . . 0.0 109.257 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 7.8 t0 -152.99 73.5 1.0 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.301 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 20.1 p -71.06 -148.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 108.326 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 1.5 m-85 -43.67 -64.65 0.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 111.003 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . 0.425 ' O ' ' CB ' ' A' ' 56' ' ' ARG . 4.4 t30 -167.51 35.02 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 0.0 109.338 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . 0.425 ' CB ' ' O ' ' A' ' 55' ' ' ASN . 0.4 OUTLIER 78.44 -0.51 2.53 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.51 1.131 . . . . 0.0 110.305 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -81.77 -12.62 58.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.461 1.1 . . . . 0.0 110.314 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -120.72 -5.91 9.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.314 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 59' ' ' ILE . . . . . 0.482 ' CG2' ' N ' ' A' ' 60' ' ' ASP . 0.6 OUTLIER -46.76 -52.69 3.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 60' ' ' ASP . . . . . 0.482 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 1.0 OUTLIER -40.69 -36.99 0.67 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.433 1.083 . . . . 0.0 109.328 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -80.95 -45.08 17.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 110.294 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.483 ' CG1' ' HA ' ' A' ' 30' ' ' VAL . 25.1 t -64.75 -64.88 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.493 1.121 . . . . 0.0 109.273 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 63' ' ' VAL . . . . . 0.474 ' N ' ' O ' ' A' ' 59' ' ' ILE . 56.0 t -48.57 -45.79 14.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -60.0 -30.08 69.34 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.467 1.104 . . . . 0.0 111.0 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 65' ' ' ALA . . . . . 0.491 ' HB1' ' CG1' ' A' ' 30' ' ' VAL . . . -77.13 -43.26 34.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 0.764 . . . . 0.0 109.314 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 66' ' ' PHE . . . . . 0.623 ' CE1' HD13 ' A' ' 51' ' ' LEU . 7.4 m-85 -56.04 -25.93 46.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.154 . . . . 0.0 111.04 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -60.53 -57.56 12.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.284 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 14.0 pt20 -76.65 -25.32 53.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.143 . . . . 0.0 110.296 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . 0.567 ' HB2' ' CZ ' ' A' ' 73' ' ' PHE . . . -80.15 -1.5 40.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.565 1.165 . . . . 0.0 109.316 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 29.4 tttt -63.18 -12.64 29.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.278 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -80.02 -60.39 2.43 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.515 1.134 . . . . 0.0 111.048 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . 0.456 HG23 ' O ' ' A' ' 69' ' ' ALA . 18.2 m -56.63 -48.07 81.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.49 0.759 . . . . 0.0 109.286 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 73' ' ' PHE . . . . . 0.567 ' CZ ' ' HB2' ' A' ' 69' ' ' ALA . 20.0 m-30 -52.56 -57.39 10.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 110.993 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 5.6 m -54.86 -30.25 57.37 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.997 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 75' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -66.73 -33.88 76.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.141 . . . . 0.0 110.305 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 76' ' ' VAL . . . . . 0.473 ' CG1' HD21 ' A' ' 16' ' ' LEU . 97.6 t -52.35 -63.83 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.15 . . . . 0.0 109.314 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . 0.48 ' HB2' ' CG2' ' A' ' 87' ' ' VAL . 0.2 OUTLIER -60.04 -24.35 64.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.285 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . 0.451 ' O ' ' O ' ' A' ' 81' ' ' LEU . . . -66.36 -36.44 82.89 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 30.7 t60 -49.64 -21.98 1.19 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.446 1.091 . . . . 0.0 109.569 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 62.0 m-80 -102.32 -79.1 0.53 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 109.297 -179.934 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.451 ' O ' ' O ' ' A' ' 78' ' ' ALA . 0.0 OUTLIER -76.9 -163.52 0.35 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 179.946 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 82' ' ' TYR . . . . . 0.488 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 11.0 p90 -173.74 71.17 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 111.005 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . 0.475 ' CD2' ' N ' ' A' ' 84' ' ' ALA . 5.5 tt -163.79 143.53 8.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.135 . . . . 0.0 109.29 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . 0.475 ' N ' ' CD2' ' A' ' 83' ' ' LEU . . . -53.48 -70.08 0.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . 0.403 ' N ' HD23 ' A' ' 83' ' ' LEU . 13.4 mmtt -80.95 72.0 7.93 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.545 1.153 . . . . 0.0 109.327 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 86' ' ' ALA . . . . . 0.443 ' CA ' HD21 ' A' ' 45' ' ' LEU . . . -159.53 -43.96 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.537 ' O ' ' CB ' ' A' ' 88' ' ' GLN . 1.0 OUTLIER -141.31 155.38 20.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.086 . . . . 0.0 109.301 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . 0.537 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 3.7 mt-30 158.25 142.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 110.286 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.475 ' CD1' ' HB3' ' A' ' 73' ' ' PHE . 54.9 mt -98.96 147.76 6.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.148 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . 0.43 ' O ' ' O ' ' A' ' 47' ' ' VAL . 3.3 t-160 -126.25 128.8 47.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.601 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 91' ' ' PHE . . . . . 0.567 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.0 OUTLIER -79.8 135.38 36.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 110.959 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 92' ' ' VAL . . . . . 0.494 ' CG2' ' CG2' ' A' ' 48' ' ' THR . 6.0 t -139.77 152.87 22.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 109.34 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' GLU . . . . . 0.403 ' O ' ' ND2' ' A' ' 11' ' ' ASN . 9.6 mt-10 . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.266 -0.272 . . . . 0.0 110.266 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.473 ' CG ' ' H ' ' A' ' 9' ' ' LEU . 0.0 OUTLIER -61.86 -104.54 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 110.317 179.979 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.497 ' O ' ' CB ' ' A' ' 12' ' ' ASP . 0.4 OUTLIER -45.71 -47.11 15.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.42 ' N ' ' HG ' ' A' ' 9' ' ' LEU . 1.1 mp0 -37.71 -68.41 0.15 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 110.326 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . 0.403 ' ND2' ' O ' ' A' ' 7' ' ' GLU . 53.8 m-20 -46.47 -37.99 8.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 109.338 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' ASP . . . . . 0.497 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 1.2 t70 -57.51 -50.58 72.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.1 . . . . 0.0 109.327 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.409 HD12 ' O ' ' A' ' 9' ' ' LEU . 2.9 mt -60.41 -35.14 60.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.321 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.433 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.1 mp -63.44 -45.71 97.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.495 1.122 . . . . 0.0 109.299 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 3.5 ttt180 -69.01 -22.67 64.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 110.276 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.418 HD13 ' CG1' ' A' ' 76' ' ' VAL . 3.5 mm? -65.67 -57.38 8.21 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.098 . . . . 0.0 109.318 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.474 HD13 ' CG ' ' A' ' 73' ' ' PHE . 1.9 mm -56.61 -33.68 40.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 4.1 t-20 -67.07 -43.34 82.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.268 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.02 -36.7 63.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 1.088 . . . . 0.0 110.309 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -77.39 -38.88 48.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.145 . . . . 0.0 110.355 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . 0.498 ' HA ' ' CG1' ' A' ' 25' ' ' ILE . 92.3 t -68.56 -7.9 8.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 18.1 mm -47.23 -60.66 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 109.323 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 18.8 t-160 -150.35 27.51 0.75 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 109.6 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.515 ' CA ' ' OE1' ' A' ' 24' ' ' GLU . 0.1 OUTLIER -122.25 33.1 5.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.451 1.094 . . . . 0.0 110.266 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.514 ' CD1' ' HB1' ' A' ' 69' ' ' ALA . 25.2 mm -144.7 95.87 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.105 . . . . 0.0 109.279 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' TYR . . . . . 0.501 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 4.0 t80 -35.04 95.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.995 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.501 ' CB ' ' O ' ' A' ' 26' ' ' TYR . 5.4 t30 81.99 131.02 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.431 1.082 . . . . 0.0 109.317 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 20.4 mt-10 -67.88 61.61 0.07 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.31 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.516 ' O ' ' CG2' ' A' ' 32' ' ' THR . 1.1 m -87.76 -76.0 0.39 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 110.402 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' VAL . . . . . 0.642 ' HB ' ' CE1' ' A' ' 66' ' ' PHE . 3.9 m -51.38 -21.49 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 0.0 109.345 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . 0.408 ' HB2' ' CG1' ' A' ' 21' ' ' VAL . 4.0 tttt -59.34 -15.73 18.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' THR . . . . . 0.516 ' CG2' ' O ' ' A' ' 29' ' ' THR . 9.0 t -93.42 -33.7 13.74 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.445 1.091 . . . . 0.0 110.444 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . 0.436 ' HA2' ' SG ' ' A' ' 53' ' ' CYS . . . -59.89 157.43 26.54 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.477 1.11 . . . . 0.0 111.031 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.543 ' O ' ' CB ' ' A' ' 52' ' ' ASP . 0.0 OUTLIER -156.5 114.62 3.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 0.78 . . . . 0.0 109.566 179.975 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.525 ' C ' ' CG2' ' A' ' 36' ' ' THR . 40.4 t -63.44 -62.74 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' THR . . . . . 0.525 ' CG2' ' C ' ' A' ' 35' ' ' VAL . 0.6 OUTLIER 64.97 9.49 5.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.097 . . . . 0.0 110.409 -179.984 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' HIS . . . . . . . . . . . . . 1.5 t-80 -161.02 43.42 0.17 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.639 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.501 ' N ' HG11 ' A' ' 35' ' ' VAL . 9.4 p -73.37 122.81 27.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.092 . . . . 0.0 109.375 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . 0.498 ' CE ' ' O ' ' A' ' 40' ' ' LEU . 0.0 OUTLIER -86.41 98.43 11.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.271 -179.949 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.505 ' CD2' ' CG2' ' A' ' 47' ' ' VAL . 0.3 OUTLIER -90.4 129.25 36.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 179.98 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' SER . . . . . 0.515 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 1.2 t -152.97 148.68 27.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.96 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . 0.59 ' O ' ' CB ' ' A' ' 43' ' ' ASP . 9.3 t0 82.92 15.22 0.37 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 109.296 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . 0.59 ' CB ' ' O ' ' A' ' 42' ' ' ASP . 16.7 t0 89.45 -32.57 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.268 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.465 ' O ' ' C ' ' A' ' 45' ' ' LEU . 0.9 OUTLIER 168.67 -30.82 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 179.981 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.478 ' CD2' ' O ' ' A' ' 86' ' ' ALA . 0.1 OUTLIER -35.22 -38.17 0.09 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.299 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . 0.416 ' N ' ' O ' ' A' ' 44' ' ' LEU . 31.7 m-70 -119.38 125.64 49.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 109.574 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' VAL . . . . . 0.505 ' CG2' ' CD2' ' A' ' 40' ' ' LEU . 76.2 t -137.06 98.73 1.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 109.319 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.618 ' CG2' ' CE1' ' A' ' 50' ' ' TYR . 1.1 m -85.15 112.07 20.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 110.435 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.433 ' O ' ' CG2' ' A' ' 49' ' ' VAL . 16.3 m -107.71 97.82 6.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.527 1.142 . . . . 0.0 109.318 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' TYR . . . . . 0.618 ' CE1' ' CG2' ' A' ' 48' ' ' THR . 43.8 m-85 -67.72 -28.44 67.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.992 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.574 HD22 ' CE1' ' A' ' 66' ' ' PHE . 5.5 mt 68.75 140.32 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' ASP . . . . . 0.543 ' CB ' ' O ' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -147.25 60.98 1.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.276 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.515 ' SG ' ' CG2' ' A' ' 62' ' ' VAL . 5.9 m -60.7 -160.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.469 1.106 . . . . 0.0 108.282 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . 0.606 ' CD1' ' OE1' ' A' ' 58' ' ' GLN . 1.3 m-85 -36.46 -68.66 0.13 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 110.954 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 63.2 t-20 -167.58 -43.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.444 1.09 . . . . 0.0 109.26 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -177.54 -36.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 110.327 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -62.8 -14.97 51.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 110.304 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.606 ' OE1' ' CD1' ' A' ' 54' ' ' TYR . 0.1 OUTLIER -110.53 -37.15 5.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 110.305 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 59' ' ' ILE . . . . . 0.505 ' CG2' ' N ' ' A' ' 60' ' ' ASP . 0.2 OUTLIER -42.19 -53.97 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 109.34 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 60' ' ' ASP . . . . . 0.505 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 30.4 m-20 -41.34 -38.96 1.3 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 61' ' ' ARG . . . . . 0.426 ' N ' ' O ' ' A' ' 58' ' ' GLN . 5.7 mmp_? -78.78 -47.01 17.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 110.333 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.515 ' CG2' ' SG ' ' A' ' 53' ' ' CYS . 13.1 t -64.59 -67.59 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.452 1.095 . . . . 0.0 109.31 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 63' ' ' VAL . . . . . 0.497 ' N ' ' O ' ' A' ' 59' ' ' ILE . 87.3 t -48.38 -41.25 10.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.232 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -59.89 -36.96 91.8 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.536 1.148 . . . . 0.0 111.032 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 65' ' ' ALA . . . . . 0.468 ' O ' ' CG ' ' A' ' 68' ' ' GLN . . . -77.07 -41.71 41.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 0.753 . . . . 0.0 109.315 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 66' ' ' PHE . . . . . 0.642 ' CE1' ' HB ' ' A' ' 30' ' ' VAL . 5.0 m-85 -56.1 -25.11 44.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 111.031 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . 0.417 ' O ' ' HB3' ' A' ' 68' ' ' GLN . 52.5 m-20 -77.75 43.81 0.43 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.156 . . . . 0.0 109.289 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 68' ' ' GLN . . . . . 0.468 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 10.9 pt20 176.04 -27.67 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 110.287 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . 0.59 ' HB1' ' CZ ' ' A' ' 73' ' ' PHE . . . -75.99 -24.06 55.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . 0.479 ' HA ' ' CD2' ' A' ' 73' ' ' PHE . 9.8 ttpt -44.68 -24.86 0.23 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.143 . . . . 0.0 109.349 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.442 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -59.83 -49.41 78.83 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.502 1.126 . . . . 0.0 110.989 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . 0.421 HG22 ' CD1' ' A' ' 73' ' ' PHE . 16.9 m -74.52 -39.56 47.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.492 0.76 . . . . 0.0 109.313 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 73' ' ' PHE . . . . . 0.59 ' CZ ' ' HB1' ' A' ' 69' ' ' ALA . 16.6 m-30 -55.35 -58.43 7.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 110.967 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 74' ' ' SER . . . . . 0.468 ' HA ' ' CD1' ' A' ' 77' ' ' LEU . 95.6 p -62.78 -29.51 70.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 109.989 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 75' ' ' ARG . . . . . 0.41 ' HA ' ' HB2' ' A' ' 78' ' ' ALA . 0.0 OUTLIER -69.02 -20.85 64.15 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.544 1.152 . . . . 0.0 110.335 179.99 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 76' ' ' VAL . . . . . 0.418 ' CG1' HD13 ' A' ' 16' ' ' LEU . 95.8 t -68.32 -61.92 1.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . 0.494 ' HB2' ' CG2' ' A' ' 87' ' ' VAL . 0.0 OUTLIER -62.24 -22.79 66.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.327 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . 0.429 ' C ' ' N ' ' A' ' 80' ' ' ASN . . . -66.71 -53.95 28.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.309 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -42.24 -28.35 0.19 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.139 . . . . 0.0 109.558 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . 0.429 ' N ' ' C ' ' A' ' 78' ' ' ALA . 0.5 OUTLIER -77.47 -54.36 6.52 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -118.65 -61.24 1.68 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.566 1.166 . . . . 0.0 109.275 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 82' ' ' TYR . . . . . . . . . . . . . 2.3 t80 56.88 112.36 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.458 1.099 . . . . 0.0 110.989 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . 0.518 ' HB3' ' CB ' ' A' ' 86' ' ' ALA . 6.8 tt -163.97 167.95 19.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.114 . . . . 0.0 109.334 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . 0.449 ' C ' ' O ' ' A' ' 83' ' ' LEU . . . -37.19 -39.33 0.25 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.145 . . . . 0.0 109.323 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -157.74 57.81 0.49 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 86' ' ' ALA . . . . . 0.518 ' CB ' ' HB3' ' A' ' 83' ' ' LEU . . . -90.82 -33.32 15.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.154 . . . . 0.0 109.307 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.494 ' CG2' ' HB2' ' A' ' 77' ' ' LEU . 33.1 m -155.8 171.38 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.293 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . 0.442 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 1.6 mt-30 164.51 112.08 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 110.301 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.482 ' CD1' ' HB3' ' A' ' 73' ' ' PHE . 90.4 mt -74.57 122.21 27.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 3.1 t-160 -99.13 128.8 45.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.596 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 91' ' ' PHE . . . . . 0.531 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.6 p90 -80.32 138.0 36.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.12 . . . . 0.0 110.991 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 92' ' ' VAL . . . . . 0.562 ' CG1' ' CD2' ' A' ' 50' ' ' TYR . 7.7 t -139.02 164.39 25.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.574 1.171 . . . . 0.0 109.285 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . 0.504 ' N ' ' CG1' ' A' ' 92' ' ' VAL . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 109.328 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' GLU . . . . . 0.461 ' CB ' ' HB2' ' A' ' 11' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.259 -0.274 . . . . 0.0 110.259 . . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.402 ' C ' ' O ' ' A' ' 7' ' ' GLU . 22.4 mtt-85 38.63 -148.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 110.312 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.418 ' O ' ' C ' ' A' ' 10' ' ' GLU . 0.5 OUTLIER -51.96 -41.96 62.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.418 ' C ' ' O ' ' A' ' 9' ' ' LEU . 0.3 OUTLIER -37.84 -62.09 0.58 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.105 . . . . 0.0 110.27 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . 0.461 ' HB2' ' CB ' ' A' ' 7' ' ' GLU . 3.1 t-20 -56.32 -55.46 33.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.413 1.071 . . . . 0.0 109.322 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' ASP . . . . . 0.446 ' C ' ' O ' ' A' ' 11' ' ' ASN . 0.8 OUTLIER -36.97 -48.8 0.79 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.303 179.964 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.495 ' O ' ' CB ' ' A' ' 16' ' ' LEU . 3.5 mt -62.68 -51.49 71.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 109.304 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.436 HD11 ' N ' ' A' ' 14' ' ' ILE . 1.7 mp -49.97 -59.7 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.477 1.11 . . . . 0.0 109.288 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 5.9 ttp85 -60.68 -15.23 26.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 110.282 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.495 ' CB ' ' O ' ' A' ' 13' ' ' ILE . 6.4 tp -65.93 -66.88 0.49 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.316 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.567 HD12 ' CD1' ' A' ' 73' ' ' PHE . 2.1 mm -52.38 -31.55 15.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.261 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 5.1 m-20 -65.32 -52.62 52.73 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 0.0 109.247 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -47.35 -35.3 7.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 110.301 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.679 ' O ' ' HB2' ' A' ' 24' ' ' GLU . 0.4 OUTLIER -77.11 -57.55 3.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 110.391 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . 0.483 ' HA ' ' CG1' ' A' ' 25' ' ' ILE . 77.4 t -35.98 -26.78 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 109.326 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.608 ' N ' ' O ' ' A' ' 20' ' ' THR . 33.0 mm -45.52 -94.55 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.173 . . . . 0.0 109.317 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.43 ' C ' ' OE1' ' A' ' 24' ' ' GLU . 1.2 t-80 -96.55 45.8 1.06 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.598 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.679 ' HB2' ' O ' ' A' ' 20' ' ' THR . 2.3 mp0 -131.53 -64.42 0.8 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.282 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.483 ' CG1' ' HA ' ' A' ' 21' ' ' VAL . 2.2 mm -74.65 63.12 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 109.28 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' TYR . . . . . 0.528 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 2.3 t80 -45.55 99.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 111.017 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.533 ' O ' ' CG ' ' A' ' 28' ' ' GLU . 3.7 m-20 153.79 -16.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.566 1.166 . . . . 0.0 109.307 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.533 ' CG ' ' O ' ' A' ' 27' ' ' ASN . 5.1 pt-20 50.24 32.69 6.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.133 . . . . 0.0 110.279 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.468 ' O ' HG22 ' A' ' 32' ' ' THR . 1.0 OUTLIER -81.27 -71.48 0.47 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 110.365 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' VAL . . . . . 0.625 ' HB ' ' CE1' ' A' ' 66' ' ' PHE . 2.5 m -57.2 -12.55 1.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.259 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . 0.613 ' O ' ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -65.16 -5.9 7.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' THR . . . . . 0.468 HG22 ' O ' ' A' ' 29' ' ' THR . 12.1 t -98.28 -34.26 10.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 110.431 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . 0.548 ' O ' ' HB2' ' A' ' 34' ' ' HIS . . . -53.57 -108.47 0.01 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.487 1.117 . . . . 0.0 110.965 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.613 ' CE1' ' O ' ' A' ' 31' ' ' LYS . 24.5 m170 87.0 108.91 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 0.775 . . . . 0.0 109.57 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.481 ' CG2' ' HB ' ' A' ' 49' ' ' VAL . 42.5 t -60.29 152.66 5.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.09 . . . . 0.0 109.29 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' THR . . . . . 0.471 HG22 ' CB ' ' A' ' 52' ' ' ASP . 30.1 p -116.69 -2.7 11.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.116 . . . . 0.0 110.401 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -145.49 -64.07 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.604 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.437 ' N ' HG13 ' A' ' 35' ' ' VAL . 0.5 OUTLIER 72.03 121.01 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.25 99.38 9.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.285 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.7 mm? -70.34 160.21 32.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 109.329 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' SER . . . . . 0.477 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 1.1 m -153.47 125.27 7.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.996 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . 0.477 ' CB ' ' O ' ' A' ' 41' ' ' SER . 0.6 OUTLIER 80.02 -72.05 0.07 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.347 -179.975 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 19.8 p-10 -169.97 -56.89 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 1.2 pp -156.06 19.5 0.37 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 4.6 mt -87.95 -60.12 2.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.331 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . 0.415 ' HB2' ' CB ' ' A' ' 41' ' ' SER . 16.5 m-70 -103.22 115.27 30.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.58 1.175 . . . . 0.0 109.619 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 41.6 t -123.47 102.05 10.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.319 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.464 HG21 ' CG2' ' A' ' 92' ' ' VAL . 23.9 m -79.1 91.84 4.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.411 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.481 ' HB ' ' CG2' ' A' ' 35' ' ' VAL . 24.0 m -90.6 119.7 38.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.115 . . . . 0.0 109.274 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' TYR . . . . . 0.431 ' O ' ' CB ' ' A' ' 51' ' ' LEU . 4.4 m-85 -77.38 -34.2 55.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.53 1.144 . . . . 0.0 110.982 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.57 HD11 ' CE1' ' A' ' 66' ' ' PHE . 2.4 mt 82.8 -48.52 0.16 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.295 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' ASP . . . . . 0.471 ' CB ' HG22 ' A' ' 36' ' ' THR . 7.7 t70 45.59 61.23 2.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 109.289 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.5 ' SG ' ' CG1' ' A' ' 62' ' ' VAL . 1.8 m -84.94 79.93 9.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.46 1.1 . . . . 0.0 108.306 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . 0.459 ' O ' ' HB2' ' A' ' 55' ' ' ASN . 8.6 m-85 38.95 72.15 0.14 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.477 1.111 . . . . 0.0 111.015 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . 0.459 ' HB2' ' O ' ' A' ' 54' ' ' TYR . 0.7 OUTLIER 70.11 -84.27 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.309 -179.97 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . 0.516 ' CD ' ' O ' ' A' ' 56' ' ' ARG . 0.0 OUTLIER 178.58 35.64 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 0.0 110.27 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 12.3 mt-10 -81.94 -20.9 37.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 110.31 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -129.69 4.32 5.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.1 . . . . 0.0 110.303 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 59' ' ' ILE . . . . . 0.503 ' CG2' ' N ' ' A' ' 60' ' ' ASP . 0.3 OUTLIER -47.13 -53.13 3.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.131 . . . . 0.0 109.358 179.958 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 60' ' ' ASP . . . . . 0.503 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 12.8 t0 -43.18 -37.09 1.95 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 109.256 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 7.9 mmm180 -79.94 -48.14 13.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 110.328 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.5 ' CG1' ' SG ' ' A' ' 53' ' ' CYS . 4.8 t -63.51 -67.22 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.259 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 63' ' ' VAL . . . . . 0.483 ' N ' ' O ' ' A' ' 59' ' ' ILE . 91.0 t -47.96 -46.04 12.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.12 . . . . 0.0 109.341 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -59.2 -38.02 92.6 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.513 1.133 . . . . 0.0 110.961 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -76.97 -39.91 48.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 0.754 . . . . 0.0 109.331 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 66' ' ' PHE . . . . . 0.625 ' CE1' ' HB ' ' A' ' 30' ' ' VAL . 2.2 m-85 -56.02 -23.81 35.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.104 . . . . 0.0 110.987 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.1 t30 -61.61 -63.07 1.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 -72.79 -3.45 25.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.271 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . 0.624 ' HB1' ' CZ ' ' A' ' 73' ' ' PHE . . . -80.71 -29.92 36.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.14 . . . . 0.0 109.309 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . 0.497 ' O ' ' CB ' ' A' ' 74' ' ' SER . 6.8 mtpt -40.2 -27.75 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.468 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -67.45 -60.79 5.56 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.488 1.118 . . . . 0.0 110.996 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . 0.5 HG21 ' CD1' ' A' ' 73' ' ' PHE . 29.2 m -62.85 -48.09 89.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.507 0.769 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 73' ' ' PHE . . . . . 0.624 ' CZ ' ' HB1' ' A' ' 69' ' ' ALA . 19.2 m-30 -56.79 -59.25 5.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 0.0 111.005 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 74' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 70' ' ' LYS . 16.5 t -57.81 -24.47 57.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 110.027 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 75' ' ' ARG . . . . . . . . . . . . . 5.1 ttm180 -77.1 -30.0 55.12 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.471 1.107 . . . . 0.0 110.285 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 76' ' ' VAL . . . . . . . . . . . . . 72.0 t -57.06 -54.18 33.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.264 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . 0.451 ' HB2' ' CG2' ' A' ' 87' ' ' VAL . 0.4 OUTLIER -70.91 -31.02 67.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.311 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 80' ' ' ASN . . . -57.6 -40.29 78.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.545 1.153 . . . . 0.0 109.327 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . 0.409 ' C ' ' O ' ' A' ' 78' ' ' ALA . 3.3 t-80 -38.79 -30.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.117 . . . . 0.0 109.572 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . 0.449 ' N ' ' O ' ' A' ' 78' ' ' ALA . 25.3 m120 -104.25 -76.88 0.59 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 0.0 109.31 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.442 ' CD1' ' HB1' ' A' ' 86' ' ' ALA . 2.4 mm? -64.07 148.4 49.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.151 . . . . 0.0 109.336 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 82' ' ' TYR . . . . . 0.486 ' CD2' ' O ' ' A' ' 82' ' ' TYR . 8.6 p90 -139.15 34.16 2.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 110.982 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . 0.457 ' C ' HD21 ' A' ' 83' ' ' LEU . 1.2 tt -112.52 159.73 18.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.286 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -45.26 -85.94 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . 0.446 ' N ' HD21 ' A' ' 83' ' ' LEU . 0.1 OUTLIER -83.08 52.18 2.12 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.463 1.102 . . . . 0.0 109.286 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 86' ' ' ALA . . . . . 0.442 ' HB1' ' CD1' ' A' ' 81' ' ' LEU . . . -90.79 -30.77 16.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 109.251 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.46 ' O ' ' CB ' ' A' ' 88' ' ' GLN . 2.0 m -150.3 169.47 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.148 . . . . 0.0 109.293 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . 0.46 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 0.0 OUTLIER 162.54 100.07 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.544 1.152 . . . . 0.0 110.336 179.989 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.445 ' CD1' ' HB3' ' A' ' 73' ' ' PHE . 58.4 mt -74.44 127.61 36.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.315 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 2.5 t-160 -93.34 137.03 33.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.61 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 91' ' ' PHE . . . . . 0.551 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 0.8 OUTLIER -99.26 133.91 42.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 111.041 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 92' ' ' VAL . . . . . 0.464 ' CG2' HG21 ' A' ' 48' ' ' THR . 63.3 t -146.48 166.23 7.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.12 . . . . 0.0 109.262 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . 0.463 ' N ' ' CG1' ' A' ' 92' ' ' VAL . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.108 . . . . 0.0 109.315 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' GLU . . . . . 0.436 ' HB3' ' CB ' ' A' ' 10' ' ' GLU . 3.0 tt0 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.333 -0.247 . . . . 0.0 110.333 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 14.3 ttt85 -77.03 -67.1 0.74 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 110.332 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.468 ' O ' ' N ' ' A' ' 12' ' ' ASP . 0.5 OUTLIER -51.72 -59.76 3.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.138 . . . . 0.0 109.305 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.486 ' HA ' ' CD1' ' A' ' 13' ' ' ILE . 0.1 OUTLIER -43.92 -55.51 4.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 110.294 -179.997 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 23.0 t-20 -57.95 -28.77 64.61 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.471 1.107 . . . . 0.0 109.327 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' ASP . . . . . 0.468 ' N ' ' O ' ' A' ' 9' ' ' LEU . 0.3 OUTLIER -69.4 -36.38 76.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.101 . . . . 0.0 109.319 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.486 ' CD1' ' HA ' ' A' ' 10' ' ' GLU . 4.7 mt -71.09 -52.12 29.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.278 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.469 HD12 ' CG1' ' A' ' 38' ' ' VAL . 1.8 mp -57.01 -48.09 82.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 109.316 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 3.9 ttm180 -68.28 -20.86 64.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 110.334 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.414 HD23 ' CG1' ' A' ' 76' ' ' VAL . 1.1 tp -62.77 -56.05 21.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 109.277 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.475 HD13 ' CB ' ' A' ' 73' ' ' PHE . 0.8 OUTLIER -57.8 -41.66 80.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 109.286 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . 0.423 ' O ' ' N ' ' A' ' 20' ' ' THR . 1.1 t30 -57.2 -67.74 0.29 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 109.324 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.41 -27.21 0.08 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 110.28 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.52 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 0.6 OUTLIER -76.42 -63.84 1.24 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 110.364 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . 0.487 ' CG1' ' HB ' ' A' ' 25' ' ' ILE . 96.0 t -43.77 -26.2 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.546 1.153 . . . . 0.0 109.298 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.568 HG21 ' CD2' ' A' ' 23' ' ' HIS . 59.2 mt -60.4 -77.81 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.309 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.568 ' CD2' HG21 ' A' ' 22' ' ' ILE . 43.1 m-70 -94.64 37.14 1.14 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 109.584 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.627 ' CG ' ' CG1' ' A' ' 72' ' ' VAL . 13.2 tp10 -141.7 -61.27 0.47 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 110.305 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.487 ' HB ' ' CG1' ' A' ' 21' ' ' VAL . 0.9 OUTLIER -103.33 34.06 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 109.267 -179.957 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' TYR . . . . . 0.564 ' O ' ' C ' ' A' ' 27' ' ' ASN . 0.1 OUTLIER -48.7 138.43 10.91 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.5 1.125 . . . . 0.0 111.006 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.564 ' C ' ' O ' ' A' ' 26' ' ' TYR . 24.9 t30 27.62 66.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.331 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.471 ' CB ' HG21 ' A' ' 25' ' ' ILE . 1.8 mm-40 -121.15 -74.57 0.61 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 110.287 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.523 ' CG2' ' HA ' ' A' ' 62' ' ' VAL . 0.7 OUTLIER -176.79 -66.1 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.148 . . . . 0.0 110.404 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' VAL . . . . . 0.651 ' HB ' ' CE1' ' A' ' 66' ' ' PHE . 6.9 m -44.76 -24.56 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . 0.623 ' O ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -61.76 -0.78 0.5 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 109.315 179.984 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' THR . . . . . 0.528 ' H ' ' C ' ' A' ' 30' ' ' VAL . 8.9 t -107.83 -28.01 9.9 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.521 1.138 . . . . 0.0 110.387 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . 0.569 ' O ' ' CD2' ' A' ' 34' ' ' HIS . . . -73.68 -95.18 0.1 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.5 1.125 . . . . 0.0 110.983 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.623 ' CE1' ' O ' ' A' ' 31' ' ' LYS . 30.1 m-70 90.28 135.54 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 0.788 . . . . 0.0 109.58 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.581 ' C ' ' H ' ' A' ' 37' ' ' HIS . 99.6 t -59.26 -55.67 22.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' THR . . . . . 0.557 ' CG2' ' C ' ' A' ' 35' ' ' VAL . 1.0 OUTLIER 70.83 -21.28 0.2 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.402 -179.978 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' HIS . . . . . 0.581 ' H ' ' C ' ' A' ' 35' ' ' VAL . 6.2 t-80 -175.97 87.16 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.529 1.143 . . . . 0.0 109.577 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.485 ' N ' HG12 ' A' ' 35' ' ' VAL . 0.4 OUTLIER -74.52 143.44 13.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.449 1.093 . . . . 0.0 109.302 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.75 92.98 4.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 0.0 109.292 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.3 mm? -51.39 144.44 10.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.328 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' SER . . . . . 0.447 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 2.3 t -154.12 125.06 7.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.009 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . 0.585 ' O ' ' CB ' ' A' ' 43' ' ' ASP . 11.8 t0 77.82 19.41 1.13 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 109.251 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . 0.585 ' CB ' ' O ' ' A' ' 42' ' ' ASP . 13.2 t0 89.55 -33.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.306 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' A' ' 46' ' ' HIS . 0.8 OUTLIER 171.01 -33.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.538 1.149 . . . . 0.0 109.253 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.407 ' C ' ' O ' ' A' ' 44' ' ' LEU . 1.4 mt -39.27 -30.68 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 109.285 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . 0.44 ' N ' ' O ' ' A' ' 44' ' ' LEU . 13.2 m-70 -130.5 97.49 4.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.611 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 2.1 t -97.07 106.73 18.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.108 . . . . 0.0 109.295 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.478 ' CG2' ' CG2' ' A' ' 92' ' ' VAL . 18.5 m -79.52 98.11 6.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.364 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.442 HG22 ' CD2' ' A' ' 51' ' ' LEU . 16.2 m -87.93 129.18 39.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.316 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' TYR . . . . . 0.442 ' O ' ' C ' ' A' ' 51' ' ' LEU . 3.7 m-85 -100.24 65.0 1.21 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 111.038 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.591 HD13 ' CE1' ' A' ' 66' ' ' PHE . 0.8 OUTLIER -37.48 -34.88 0.11 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.315 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' ASP . . . . . 0.416 ' N ' ' C ' ' A' ' 50' ' ' TYR . 3.4 t0 40.64 60.9 1.78 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.331 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.483 ' HA ' ' HA2' ' A' ' 33' ' ' GLY . 4.0 p -54.52 -178.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.521 1.138 . . . . 0.0 108.347 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . 0.402 ' C ' ' O ' ' A' ' 53' ' ' CYS . 0.3 OUTLIER -37.42 -52.65 1.14 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 110.986 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 55.1 t-20 -154.95 -56.74 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 109.316 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.46 -37.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 110.316 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 3.6 pt-20 -66.23 -9.19 29.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 110.331 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 -102.21 -21.1 14.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 110.318 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 59' ' ' ILE . . . . . 0.503 ' CG2' ' N ' ' A' ' 60' ' ' ASP . 0.2 OUTLIER -47.34 -52.71 4.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.113 . . . . 0.0 109.299 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 60' ' ' ASP . . . . . 0.503 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 1.0 OUTLIER -40.73 -36.1 0.57 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 109.312 179.992 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 61' ' ' ARG . . . . . 0.41 ' C ' HG21 ' A' ' 29' ' ' THR . 3.8 mtt-85 -79.47 -52.9 7.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 110.325 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.523 ' HA ' ' CG2' ' A' ' 29' ' ' THR . 3.5 t -61.35 -65.86 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 109.278 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 63' ' ' VAL . . . . . 0.477 HG21 ' CG1' ' A' ' 59' ' ' ILE . 84.1 t -50.19 -44.15 22.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -62.6 -32.85 84.77 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.504 1.127 . . . . 0.0 110.992 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 65' ' ' ALA . . . . . 0.458 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.16 -42.49 37.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 0.787 . . . . 0.0 109.279 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 66' ' ' PHE . . . . . 0.651 ' CE1' ' HB ' ' A' ' 30' ' ' VAL . 4.5 m-85 -56.15 -26.08 48.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.13 . . . . 0.0 111.0 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 48.6 t-20 -61.73 -55.24 32.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 109.309 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -76.73 -12.07 59.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.553 1.158 . . . . 0.0 110.339 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . 0.498 ' HB1' ' CZ ' ' A' ' 73' ' ' PHE . . . -104.84 10.39 34.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . 0.42 ' O ' ' OG ' ' A' ' 74' ' ' SER . 0.1 OUTLIER -69.73 -7.45 39.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.436 1.085 . . . . 0.0 109.264 -179.976 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -78.33 -60.58 2.65 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.509 1.13 . . . . 0.0 111.007 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . 0.627 ' CG1' ' CG ' ' A' ' 24' ' ' GLU . 2.3 m -56.42 -59.68 2.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.496 0.762 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 73' ' ' PHE . . . . . 0.527 ' CE2' ' CD2' ' A' ' 66' ' ' PHE . 7.5 m-30 -47.69 -52.8 17.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 111.02 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 74' ' ' SER . . . . . 0.42 ' OG ' ' O ' ' A' ' 70' ' ' LYS . 89.9 p -58.44 -33.55 69.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.105 . . . . 0.0 109.995 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 75' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -61.49 -34.1 74.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.315 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 76' ' ' VAL . . . . . 0.414 ' CG1' HD23 ' A' ' 16' ' ' LEU . 66.7 t -49.11 -55.37 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 109.338 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . 0.433 ' CB ' HG23 ' A' ' 87' ' ' VAL . 0.2 OUTLIER -71.22 -35.74 71.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 0.0 109.245 -179.972 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -47.62 -45.91 28.1 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.565 1.165 . . . . 0.0 109.329 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 20.1 t-80 -47.38 -27.61 1.72 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.58 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -90.12 -62.6 1.43 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 0.0 109.332 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.442 ' HB2' ' CG1' ' A' ' 87' ' ' VAL . 2.3 mm? -89.82 -104.74 0.09 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 82' ' ' TYR . . . . . 0.421 ' CD2' ' O ' ' A' ' 81' ' ' LEU . 0.2 OUTLIER 169.18 -59.97 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 111.029 -179.958 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -71.16 152.96 42.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.544 1.152 . . . . 0.0 109.301 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -80.21 -46.06 16.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.261 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . 0.479 ' C ' ' CD ' ' A' ' 85' ' ' LYS . 0.0 OUTLIER -60.63 -23.12 64.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.258 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 86' ' ' ALA . . . . . . . . . . . . . . . -83.5 -19.55 35.55 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.566 1.166 . . . . 0.0 109.281 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.442 ' CG1' ' HB2' ' A' ' 81' ' ' LEU . 6.2 p -177.14 142.02 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 44.7 tt0 -176.37 151.88 1.03 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 110.29 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.424 ' CG2' HG13 ' A' ' 49' ' ' VAL . 23.6 mt -79.43 118.25 26.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 109.289 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . 0.437 ' O ' ' CG2' ' A' ' 49' ' ' VAL . 3.1 t-160 -94.16 131.66 39.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 109.62 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 91' ' ' PHE . . . . . 0.574 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.1 p90 -83.04 134.68 35.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 110.954 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 92' ' ' VAL . . . . . 0.478 ' CG2' ' CG2' ' A' ' 48' ' ' THR . 32.0 t -135.04 157.4 40.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.442 1.088 . . . . 0.0 109.307 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 1.5 pttt . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 -179.979 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.299 -0.26 . . . . 0.0 110.299 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.0 ttm180 39.14 -148.77 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 110.345 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.518 ' O ' ' CB ' ' A' ' 12' ' ' ASP . 0.7 OUTLIER -43.06 -45.38 5.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.123 . . . . 0.0 109.332 179.973 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.445 ' HA ' ' CD1' ' A' ' 13' ' ' ILE . 0.2 OUTLIER -41.06 -67.09 0.27 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 110.278 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 17.0 t-20 -48.17 -31.86 6.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' ASP . . . . . 0.518 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 1.1 t70 -63.96 -49.14 73.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.123 . . . . 0.0 109.305 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.445 ' CD1' ' HA ' ' A' ' 10' ' ' GLU . 3.1 mt -58.11 -40.42 77.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 109.299 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.439 ' CD1' HG12 ' A' ' 38' ' ' VAL . 1.7 mp -64.44 -42.58 95.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 109.285 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 53.0 ttt-85 -68.84 -20.99 64.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 110.324 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 2.9 mp -66.56 -65.51 0.67 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.557 ' CD1' ' CD1' ' A' ' 73' ' ' PHE . 2.7 mm -56.07 -25.53 19.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 109.262 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 38.9 t30 -73.79 -37.19 65.04 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.521 1.138 . . . . 0.0 109.28 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.49 ' O ' ' CG1' ' A' ' 22' ' ' ILE . 0.0 OUTLIER -67.2 -23.03 65.7 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 0.0 110.272 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.4 ' CG2' ' N ' ' A' ' 21' ' ' VAL . 0.3 OUTLIER -74.73 -56.76 4.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 110.438 179.939 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . 0.72 ' O ' ' C ' ' A' ' 22' ' ' ILE . 58.5 t -51.13 -34.3 14.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.72 ' C ' ' O ' ' A' ' 21' ' ' VAL . 2.7 mm 2.73 -73.64 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.281 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.682 ' N ' ' O ' ' A' ' 21' ' ' VAL . 63.9 t60 -140.15 13.8 2.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.585 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -95.03 -160.77 0.81 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 110.306 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.538 ' CD1' ' CB ' ' A' ' 69' ' ' ALA . 1.5 mm 60.54 89.04 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' TYR . . . . . 0.477 ' C ' ' O ' ' A' ' 25' ' ' ILE . 13.2 m-85 -30.83 123.64 0.2 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.439 1.087 . . . . 0.0 110.988 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.68 ' O ' ' C ' ' A' ' 28' ' ' GLU . 5.3 t30 63.85 35.88 10.73 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.68 ' C ' ' O ' ' A' ' 27' ' ' ASN . 30.9 mt-10 6.42 73.06 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 110.288 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.514 ' O ' ' CG2' ' A' ' 32' ' ' THR . 0.8 OUTLIER -87.97 -65.12 1.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.154 . . . . 0.0 110.426 179.963 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' VAL . . . . . 0.674 ' HB ' ' CE1' ' A' ' 66' ' ' PHE . 10.8 m -43.87 -25.6 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 109.311 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . 0.471 ' HB2' ' CG1' ' A' ' 21' ' ' VAL . 6.1 tptt -45.84 -24.24 0.37 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' THR . . . . . 0.514 ' CG2' ' O ' ' A' ' 29' ' ' THR . 1.7 t -87.24 -38.08 16.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 110.437 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . 0.494 ' O ' ' N ' ' A' ' 53' ' ' CYS . . . -32.37 -90.15 0.01 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.495 1.122 . . . . 0.0 110.966 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.448 ' HB2' ' O ' ' A' ' 33' ' ' GLY . 8.3 m170 70.13 101.27 0.06 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 0.777 . . . . 0.0 109.628 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.42 ' CG1' ' HB ' ' A' ' 38' ' ' VAL . 76.7 t -73.57 152.79 7.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' THR . . . . . 0.47 ' CG2' ' HB2' ' A' ' 52' ' ' ASP . 0.1 OUTLIER -127.76 8.29 6.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 110.344 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' HIS . . . . . 0.414 ' O ' ' O ' ' A' ' 38' ' ' VAL . 2.4 m-70 -145.0 -81.61 0.16 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.626 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.471 ' HA ' ' O ' ' A' ' 48' ' ' THR . 0.4 OUTLIER 61.23 138.56 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.312 179.991 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . 0.478 ' CG ' ' HB ' ' A' ' 48' ' ' THR . 1.9 ptmt -130.0 143.57 50.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.551 1.157 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.454 ' CD1' ' HA ' ' A' ' 44' ' ' LEU . 0.4 OUTLIER -109.29 155.94 20.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.297 -179.987 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' SER . . . . . 0.417 ' CB ' ' HB2' ' A' ' 46' ' ' HIS . 0.3 OUTLIER -155.76 162.39 40.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 110.059 -179.989 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . 0.572 ' OD2' ' CD2' ' A' ' 46' ' ' HIS . 3.7 m-20 63.63 -89.98 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.478 1.111 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 4.1 m-20 -169.57 59.72 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 109.336 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.454 ' HA ' ' CD1' ' A' ' 40' ' ' LEU . 0.4 OUTLIER 79.84 -1.84 2.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 0.0 109.326 -179.94 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.443 ' CD2' HG12 ' A' ' 87' ' ' VAL . 7.7 mt -79.39 -32.58 43.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 0.0 109.337 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . 0.572 ' CD2' ' OD2' ' A' ' 42' ' ' ASP . 12.0 m170 -110.49 114.71 28.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.421 1.075 . . . . 0.0 109.658 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' VAL . . . . . 0.447 ' CG2' HD12 ' A' ' 40' ' ' LEU . 40.6 t -132.98 108.32 12.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.327 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.561 HG21 ' CG2' ' A' ' 92' ' ' VAL . 1.0 OUTLIER -97.84 106.32 18.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.424 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.456 HG11 ' CG2' ' A' ' 38' ' ' VAL . 36.0 m -93.07 116.05 33.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.335 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' TYR . . . . . 0.451 ' CE1' HG23 ' A' ' 48' ' ' THR . 3.9 m-85 -77.59 -33.81 53.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.089 . . . . 0.0 110.969 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.605 HD11 ' CE1' ' A' ' 66' ' ' PHE . 22.2 mt 62.1 134.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.326 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' ASP . . . . . 0.484 ' O ' ' C ' ' A' ' 53' ' ' CYS . 1.0 OUTLIER -117.23 -19.33 9.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.132 . . . . 0.0 109.329 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.494 ' N ' ' O ' ' A' ' 33' ' ' GLY . 42.4 t 36.01 -114.71 0.1 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.152 . . . . 0.0 108.317 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . 0.526 ' O ' ' HB2' ' A' ' 55' ' ' ASN . 2.4 m-85 -121.74 66.81 0.9 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.452 1.095 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . 0.526 ' HB2' ' O ' ' A' ' 54' ' ' TYR . 1.2 t-20 81.04 -78.67 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 109.296 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . 0.528 ' CG ' ' O ' ' A' ' 56' ' ' ARG . 0.0 OUTLIER 178.09 57.63 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.125 . . . . 0.0 110.336 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -152.92 13.35 0.52 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 110.299 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.489 ' HB3' ' SG ' ' A' ' 53' ' ' CYS . 1.7 mt-30 -142.08 -27.66 0.63 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 110.298 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 59' ' ' ILE . . . . . 0.501 ' O ' ' N ' ' A' ' 62' ' ' VAL . 0.2 OUTLIER -40.11 -47.66 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 109.269 179.976 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 60' ' ' ASP . . . . . 0.424 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.9 OUTLIER -37.97 -40.15 0.44 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 109.338 -179.989 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 5.0 mmm180 -81.15 -40.43 23.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.557 1.161 . . . . 0.0 110.272 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.511 ' CG1' ' HA ' ' A' ' 30' ' ' VAL . 49.3 t -64.32 -63.68 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.162 . . . . 0.0 109.286 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 63' ' ' VAL . . . . . 0.445 ' N ' ' O ' ' A' ' 59' ' ' ILE . 69.9 t -49.56 -45.19 19.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 109.242 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -56.87 -34.57 65.51 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.512 1.133 . . . . 0.0 110.944 -179.938 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -77.17 -40.06 46.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 0.779 . . . . 0.0 109.322 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 66' ' ' PHE . . . . . 0.674 ' CE1' ' HB ' ' A' ' 30' ' ' VAL . 4.0 m-85 -55.8 -24.28 35.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 111.014 179.958 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.8 t30 -64.5 -56.71 12.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.339 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 3.9 mt-30 -76.59 -26.01 54.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 110.248 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . 0.538 ' CB ' ' CD1' ' A' ' 25' ' ' ILE . . . -77.54 -9.42 58.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 109.313 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.99 -19.75 2.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -68.41 -60.0 5.81 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.469 1.105 . . . . 0.0 110.972 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . 0.414 HG23 ' CD1' ' A' ' 73' ' ' PHE . 14.3 m -56.68 -42.91 77.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.493 0.761 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 73' ' ' PHE . . . . . 0.557 ' CD1' ' CD1' ' A' ' 17' ' ' ILE . 17.7 m-30 -56.32 -58.49 7.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 0.0 110.98 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 12.8 t -53.63 -34.06 57.26 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 0.0 109.959 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 75' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -61.8 -34.79 76.54 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.145 . . . . 0.0 110.297 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 76' ' ' VAL . . . . . . . . . . . . . 85.1 t -56.56 -65.53 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 0.0 109.329 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . 0.469 ' HB2' ' CG2' ' A' ' 87' ' ' VAL . 1.0 OUTLIER -56.73 -27.53 59.44 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.344 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -57.83 -44.1 86.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.327 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -53.63 -20.73 5.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 0.0 109.605 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 10.3 m120 -101.58 -85.51 0.43 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.087 . . . . 0.0 109.316 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -77.11 -179.16 5.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.355 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 82' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -170.42 101.62 0.26 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.498 1.124 . . . . 0.0 111.01 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . 0.466 ' HB3' ' CB ' ' A' ' 86' ' ' ALA . 6.7 tt -147.88 165.63 30.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 0.0 109.295 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . 0.417 ' N ' HD23 ' A' ' 83' ' ' LEU . . . -40.65 -46.66 2.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.279 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -171.76 60.61 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.448 1.093 . . . . 0.0 109.297 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 86' ' ' ALA . . . . . 0.466 ' CB ' ' HB3' ' A' ' 83' ' ' LEU . . . -90.34 -51.01 5.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.323 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.469 ' CG2' ' HB2' ' A' ' 77' ' ' LEU . 3.2 m -93.61 134.5 31.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 109.291 -179.942 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 -175.17 121.82 0.21 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.487 1.117 . . . . 0.0 110.33 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.465 ' CD1' ' HB3' ' A' ' 73' ' ' PHE . 26.9 mt -74.94 135.53 27.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.308 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 2.6 t-160 -106.13 140.5 39.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.613 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 91' ' ' PHE . . . . . 0.599 ' O ' ' CD1' ' A' ' 91' ' ' PHE . 0.8 OUTLIER -90.22 133.72 34.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.557 1.16 . . . . 0.0 111.014 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 92' ' ' VAL . . . . . 0.561 ' CG2' HG21 ' A' ' 48' ' ' THR . 46.3 t -140.63 156.44 23.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.554 1.158 . . . . 0.0 109.309 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 109.297 -179.947 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.297 -0.26 . . . . 0.0 110.297 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 22.6 mtp180 59.29 -173.92 0.1 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.155 . . . . 0.0 110.295 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.508 ' O ' ' CD1' ' A' ' 13' ' ' ILE . 0.3 OUTLIER -48.86 -29.95 5.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.15 . . . . 0.0 109.298 179.959 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.431 ' OE2' ' CG1' ' A' ' 38' ' ' VAL . 0.0 OUTLIER -48.88 -62.49 1.49 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 110.306 -179.948 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 21.0 t-20 -57.64 -32.38 67.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.312 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -58.92 -52.72 64.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.256 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.508 ' CD1' ' O ' ' A' ' 9' ' ' LEU . 2.9 mp -56.63 -52.84 48.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.295 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.423 HD11 ' N ' ' A' ' 14' ' ' ILE . 1.7 mp -49.91 -46.68 23.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.326 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 5.2 ttm-85 -65.87 -22.81 66.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.452 1.095 . . . . 0.0 110.254 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 4.1 tp -63.22 -63.57 1.16 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.313 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.524 HD12 ' CG ' ' A' ' 73' ' ' PHE . 2.5 mm -51.67 -33.74 15.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.318 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 19.2 t-20 -65.85 -43.46 88.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 0.0 109.287 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.68 -40.21 62.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.43 1.081 . . . . 0.0 110.291 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -77.37 -35.17 54.76 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 110.393 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . 0.459 ' HA ' ' CG1' ' A' ' 25' ' ' ILE . 90.1 t -71.76 -4.87 5.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 109.267 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.417 ' O ' ' CG ' ' A' ' 23' ' ' HIS . 5.5 mm -46.83 -53.47 3.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.417 ' CG ' ' O ' ' A' ' 22' ' ' ILE . 70.8 m-70 -160.32 29.84 0.17 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.15 . . . . 0.0 109.625 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -125.28 47.86 2.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 110.277 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.521 ' O ' ' CG2' ' A' ' 25' ' ' ILE . 11.1 mm -140.89 41.37 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 109.315 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 7.8 m-85 54.12 -86.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.156 . . . . 0.0 111.023 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.473 ' N ' ' O ' ' A' ' 25' ' ' ILE . 16.9 t-20 -117.45 114.66 23.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.421 ' C ' ' O ' ' A' ' 27' ' ' ASN . 0.4 OUTLIER -37.23 107.78 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 110.295 -179.99 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.43 HG21 ' N ' ' A' ' 30' ' ' VAL . 0.9 OUTLIER -146.62 -68.26 0.27 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 110.375 179.986 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' VAL . . . . . 0.561 ' HB ' ' CE1' ' A' ' 66' ' ' PHE . 2.2 m -56.24 -15.06 2.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . 0.437 ' O ' ' NZ ' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -45.57 -25.65 0.48 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 0.0 109.297 179.972 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' THR . . . . . 0.428 ' N ' ' C ' ' A' ' 30' ' ' VAL . 4.9 t -77.71 -39.95 42.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 110.402 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . 0.486 ' N ' ' O ' ' A' ' 30' ' ' VAL . . . -36.39 131.71 0.88 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.512 1.133 . . . . 0.0 111.018 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.441 ' O ' ' N ' ' A' ' 36' ' ' THR . 0.2 OUTLIER -127.86 -6.51 5.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 0.77 . . . . 0.0 109.585 -179.969 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.691 ' O ' ' CG2' ' A' ' 36' ' ' THR . 5.8 t 69.07 -59.22 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 0.0 109.269 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' THR . . . . . 0.722 HG22 ' N ' ' A' ' 37' ' ' HIS . 2.8 t 69.68 -40.98 0.47 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.378 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' HIS . . . . . 0.722 ' N ' HG22 ' A' ' 36' ' ' THR . 3.3 t60 -92.23 -79.26 0.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.628 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.557 ' CG2' HG12 ' A' ' 35' ' ' VAL . 0.5 OUTLIER 56.59 109.55 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 109.336 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . 0.402 ' HE3' ' C ' ' A' ' 40' ' ' LEU . 0.0 OUTLIER -113.32 101.16 9.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.341 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.402 ' C ' ' HE3' ' A' ' 39' ' ' LYS . 1.8 tm? -65.45 94.57 0.18 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' SER . . . . . 0.441 ' O ' ' HB2' ' A' ' 42' ' ' ASP . 5.1 t -87.19 133.05 33.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 110.067 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . 0.441 ' HB2' ' O ' ' A' ' 41' ' ' SER . 0.8 OUTLIER 65.96 -90.32 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 -179.978 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . 0.47 ' O ' ' CB ' ' A' ' 44' ' ' LEU . 15.1 t0 -169.1 60.78 0.05 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.53 1.143 . . . . 0.0 109.263 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.47 ' CB ' ' O ' ' A' ' 43' ' ' ASP . 0.3 OUTLIER 86.07 -9.38 0.74 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.559 1.162 . . . . 0.0 109.276 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.484 HD22 ' CB ' ' A' ' 86' ' ' ALA . 9.5 mt -61.52 -39.23 90.25 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.265 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 7.2 m-70 -138.95 98.66 3.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 109.562 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' VAL . . . . . 0.461 HG12 ' CG1' ' A' ' 49' ' ' VAL . 2.7 t -93.45 96.04 5.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.285 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.542 ' CG2' ' CG2' ' A' ' 92' ' ' VAL . 97.2 m -79.32 95.42 5.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 110.39 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.461 ' CG1' HG12 ' A' ' 47' ' ' VAL . 3.0 m -93.1 120.99 43.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' TYR . . . . . 0.63 ' CD1' ' HB3' ' A' ' 37' ' ' HIS . 5.1 m-85 -84.48 -1.67 56.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 110.978 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.632 HD23 ' CE1' ' A' ' 66' ' ' PHE . 2.9 mt 54.02 -90.09 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' ASP . . . . . 0.503 ' O ' ' C ' ' A' ' 53' ' ' CYS . 7.7 t0 74.35 2.64 4.17 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.298 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.503 ' C ' ' O ' ' A' ' 52' ' ' ASP . 24.3 p 34.21 -145.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.128 . . . . 0.0 108.28 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -89.84 -40.53 12.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 111.008 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -132.35 -79.14 0.5 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.276 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 178.87 -35.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.137 . . . . 0.0 110.308 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -72.87 -1.82 18.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.259 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 31.4 tt0 -104.79 -21.7 13.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.286 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 59' ' ' ILE . . . . . 0.505 ' CG2' ' N ' ' A' ' 60' ' ' ASP . 0.2 OUTLIER -50.16 -53.26 12.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.302 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 60' ' ' ASP . . . . . 0.505 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.8 OUTLIER -40.02 -38.33 0.7 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.334 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 17.9 mmt180 -77.11 -49.91 14.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 110.279 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.498 ' CG1' ' HA ' ' A' ' 30' ' ' VAL . 5.9 t -64.66 -66.48 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 63' ' ' VAL . . . . . 0.488 ' N ' ' O ' ' A' ' 59' ' ' ILE . 91.0 t -42.31 -45.95 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 109.291 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -57.1 -38.21 84.41 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.51 1.131 . . . . 0.0 111.007 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 65' ' ' ALA . . . . . 0.491 ' HB2' ' CG1' ' A' ' 30' ' ' VAL . . . -77.1 -41.34 42.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.476 0.751 . . . . 0.0 109.315 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 66' ' ' PHE . . . . . 0.632 ' CE1' HD23 ' A' ' 51' ' ' LEU . 2.8 m-85 -56.06 -22.27 26.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 0.0 111.013 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -77.9 43.29 0.42 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.252 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 68' ' ' GLN . . . . . 0.477 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 11.0 pt20 176.5 -27.89 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.355 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . 0.5 ' CB ' ' CD1' ' A' ' 25' ' ' ILE . . . -76.05 -26.01 56.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.434 1.084 . . . . 0.0 109.254 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . 0.515 ' HZ2' ' NE2' ' A' ' 88' ' ' GLN . 22.7 ttpt -40.93 -28.22 0.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.1 . . . . 0.0 109.318 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.448 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -61.59 -60.11 8.71 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.548 1.155 . . . . 0.0 111.035 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . 0.458 HG22 ' N ' ' A' ' 73' ' ' PHE . 26.0 m -56.79 -37.8 55.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.545 0.791 . . . . 0.0 109.297 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 73' ' ' PHE . . . . . 0.524 ' CG ' HD12 ' A' ' 17' ' ' ILE . 19.4 m-30 -60.95 -48.88 79.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 111.023 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 9.7 t -61.24 -29.62 69.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.998 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 75' ' ' ARG . . . . . . . . . . . . . 4.3 ttp180 -70.99 -36.41 72.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 110.248 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 76' ' ' VAL . . . . . . . . . . . . . 58.1 t -48.88 -63.13 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.505 1.128 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . 0.4 HD12 ' CD1' ' A' ' 89' ' ' ILE . 1.0 OUTLIER -59.72 -30.39 68.78 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.132 . . . . 0.0 109.317 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -56.83 -48.28 78.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 2.5 t60 -42.15 -31.4 0.37 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.587 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 53.3 m-20 -98.51 -86.72 0.35 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.157 . . . . 0.0 109.295 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -100.01 140.3 34.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 109.322 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 82' ' ' TYR . . . . . 0.487 ' CG ' ' N ' ' A' ' 83' ' ' LEU . 16.5 t80 -156.45 -84.37 0.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 111.016 -179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . 0.526 ' HG ' ' N ' ' A' ' 84' ' ' ALA . 0.0 OUTLIER 70.56 -56.24 0.61 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.125 . . . . 0.0 109.31 -179.995 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . 0.526 ' N ' ' HG ' ' A' ' 83' ' ' LEU . . . -164.12 -40.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . 0.515 ' O ' ' CB ' ' A' ' 86' ' ' ALA . 0.0 OUTLIER -151.77 -129.72 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.311 180.0 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 86' ' ' ALA . . . . . 0.515 ' CB ' ' O ' ' A' ' 85' ' ' LYS . . . 84.61 -47.92 0.1 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 0.0 109.353 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.428 ' O ' ' HB2' ' A' ' 88' ' ' GLN . 22.3 m -118.61 165.95 13.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.533 1.146 . . . . 0.0 109.267 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . 0.515 ' NE2' ' HZ2' ' A' ' 70' ' ' LYS . 53.9 tt0 175.31 -26.88 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 110.302 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.457 ' HB ' ' O ' ' A' ' 88' ' ' GLN . 0.7 OUTLIER 74.88 138.87 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.5 1.125 . . . . 0.0 109.339 -179.969 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . 0.59 ' CD2' ' O ' ' A' ' 91' ' ' PHE . 49.4 t60 -135.32 152.92 51.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.087 . . . . 0.0 109.627 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 91' ' ' PHE . . . . . 0.59 ' O ' ' CD2' ' A' ' 90' ' ' HIS . 7.1 p90 -108.75 162.9 13.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 110.973 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 92' ' ' VAL . . . . . 0.555 ' CG1' ' O ' ' A' ' 92' ' ' VAL . 13.5 t -140.75 8.9 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 109.344 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . 0.581 ' HE3' ' CG ' ' A' ' 91' ' ' PHE . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.299 -0.26 . . . . 0.0 110.299 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.0 ptt180 -57.65 -99.28 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 0.0 110.305 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.534 ' O ' ' CB ' ' A' ' 12' ' ' ASP . 0.4 OUTLIER -43.95 -44.4 7.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.117 . . . . 0.0 109.26 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -44.89 -66.25 0.42 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.28 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 12.6 t-20 -53.37 -21.42 5.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.346 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' ASP . . . . . 0.534 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 0.5 OUTLIER -73.32 -45.84 52.97 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 1.098 . . . . 0.0 109.294 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.473 ' CD1' ' O ' ' A' ' 9' ' ' LEU . 3.8 mp -70.03 -41.11 79.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.334 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 2.1 mp -63.38 -54.36 33.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.343 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -66.72 -14.16 62.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.285 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.421 HD22 ' CG1' ' A' ' 76' ' ' VAL . 1.9 mt -67.12 -69.02 0.33 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.323 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.508 HD11 ' CB ' ' A' ' 73' ' ' PHE . 0.6 OUTLIER -54.7 -28.17 19.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.452 1.095 . . . . 0.0 109.293 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . 0.461 ' O ' ' N ' ' A' ' 21' ' ' VAL . 1.7 t30 -68.01 -69.16 0.34 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 109.278 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.416 ' O ' HG13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -42.16 -25.16 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 110.324 -179.964 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.561 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 0.5 OUTLIER -74.28 -46.4 41.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 110.369 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . 0.581 ' O ' ' O ' ' A' ' 24' ' ' GLU . 59.0 t -72.0 -27.11 26.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.317 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.491 ' C ' ' CD1' ' A' ' 22' ' ' ILE . 0.3 OUTLIER -79.48 -42.31 22.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.45 1.094 . . . . 0.0 109.308 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.463 ' CD2' ' O ' ' A' ' 23' ' ' HIS . 0.3 OUTLIER -94.6 0.4 55.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 109.594 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.581 ' O ' ' O ' ' A' ' 21' ' ' VAL . 0.9 OUTLIER -153.15 -167.74 2.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 0.0 110.246 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.516 ' O ' ' N ' ' A' ' 28' ' ' GLU . 7.0 mm 65.61 6.33 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.545 1.153 . . . . 0.0 109.287 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' TYR . . . . . 0.491 ' C ' ' O ' ' A' ' 25' ' ' ILE . 30.4 m-85 30.43 53.27 0.14 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 0.0 110.987 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.425 ' C ' ' O ' ' A' ' 26' ' ' TYR . 12.1 t-20 37.82 49.61 1.14 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.128 . . . . 0.0 109.309 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.516 ' N ' ' O ' ' A' ' 25' ' ' ILE . 2.3 tt0 -59.99 -73.11 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 110.313 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.509 ' O ' ' CG2' ' A' ' 32' ' ' THR . 0.4 OUTLIER -166.88 -44.13 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.388 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' VAL . . . . . 0.633 ' HB ' ' CE1' ' A' ' 66' ' ' PHE . 4.8 m -42.01 -26.24 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.327 179.938 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . 0.465 ' N ' ' C ' ' A' ' 29' ' ' THR . 13.1 ttpp -53.37 -18.46 2.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' THR . . . . . 0.509 ' CG2' ' O ' ' A' ' 29' ' ' THR . 4.2 t -85.46 -34.46 21.63 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.496 1.123 . . . . 0.0 110.386 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . 0.501 ' C ' ' O ' ' A' ' 32' ' ' THR . . . -29.56 -80.64 0.01 OUTLIER Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.491 1.119 . . . . 0.0 111.062 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.499 ' CB ' ' O ' ' A' ' 33' ' ' GLY . 6.1 t-160 87.76 -31.89 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 0.773 . . . . 0.0 109.602 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.575 ' O ' ' CG2' ' A' ' 36' ' ' THR . 43.9 t 67.81 -60.06 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.44 1.088 . . . . 0.0 109.295 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' THR . . . . . 0.575 ' CG2' ' O ' ' A' ' 35' ' ' VAL . 4.8 t 59.85 25.16 14.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 110.38 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' HIS . . . . . 0.453 ' O ' ' O ' ' A' ' 38' ' ' VAL . 0.0 OUTLIER -155.4 -85.9 0.05 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.559 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.453 ' O ' ' O ' ' A' ' 37' ' ' HIS . 1.2 t 60.09 131.92 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.52 1.138 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -147.0 98.96 3.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.538 ' HG ' ' CG2' ' A' ' 47' ' ' VAL . 0.0 OUTLIER -85.63 133.51 34.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.135 . . . . 0.0 109.34 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' SER . . . . . 0.441 ' O ' ' HB2' ' A' ' 42' ' ' ASP . 1.2 p -151.02 179.76 7.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.997 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . 0.472 ' O ' ' CG ' ' A' ' 45' ' ' LEU . 10.5 m-20 63.47 30.32 15.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . 0.446 ' O ' ' C ' ' A' ' 44' ' ' LEU . 1.5 m-20 61.98 73.51 0.47 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 109.288 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.474 ' HA ' ' CD1' ' A' ' 40' ' ' LEU . 2.2 pp 37.15 51.28 1.04 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.515 ' CD2' ' O ' ' A' ' 86' ' ' ALA . 16.5 mt -109.01 -33.07 7.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.292 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . 0.461 ' CD2' ' HB3' ' A' ' 45' ' ' LEU . 4.3 m-70 -152.65 119.36 5.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 109.619 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' VAL . . . . . 0.538 ' CG2' ' HG ' ' A' ' 40' ' ' LEU . 0.4 OUTLIER -99.25 115.96 41.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.48 ' CG2' ' CG2' ' A' ' 92' ' ' VAL . 7.8 m -78.99 92.27 4.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 110.382 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.486 HG22 ' O ' ' A' ' 49' ' ' VAL . 28.4 m -87.53 120.79 37.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.544 1.153 . . . . 0.0 109.292 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' TYR . . . . . 0.438 ' O ' ' C ' ' A' ' 51' ' ' LEU . 6.4 m-85 -99.28 65.35 1.41 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 110.999 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.65 HD13 ' CE1' ' A' ' 66' ' ' PHE . 71.7 mt -37.41 122.76 0.93 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.412 1.07 . . . . 0.0 109.276 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' ASP . . . . . 0.582 ' O ' ' C ' ' A' ' 53' ' ' CYS . 34.1 t70 -120.81 -4.36 9.68 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.51 1.131 . . . . 0.0 109.275 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.582 ' C ' ' O ' ' A' ' 52' ' ' ASP . 12.8 p 26.38 -133.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 108.315 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . 0.562 ' O ' ' CB ' ' A' ' 55' ' ' ASN . 2.3 m-85 -88.62 43.8 1.16 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.436 1.085 . . . . 0.0 110.991 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . 0.562 ' CB ' ' O ' ' A' ' 54' ' ' TYR . 9.6 t-20 87.18 39.06 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 109.325 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . 0.434 ' HA ' ' SG ' ' A' ' 53' ' ' CYS . 0.0 OUTLIER 66.42 6.1 4.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 110.356 -179.944 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 19.2 mt-10 -82.28 -19.03 40.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.127 . . . . 0.0 110.263 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -121.07 6.18 10.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 110.333 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 59' ' ' ILE . . . . . 0.517 ' CG2' ' N ' ' A' ' 60' ' ' ASP . 1.3 tp -54.1 -53.06 31.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.508 1.13 . . . . 0.0 109.325 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 60' ' ' ASP . . . . . 0.517 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.2 OUTLIER -39.4 -38.71 0.58 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.259 -179.969 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 61' ' ' ARG . . . . . 0.427 ' C ' HG23 ' A' ' 29' ' ' THR . 1.2 mmt180 -80.7 -43.03 20.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 110.345 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.484 ' CG2' ' HB3' ' A' ' 53' ' ' CYS . 15.8 t -63.63 -62.18 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.279 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 63' ' ' VAL . . . . . 0.479 ' CG2' HG13 ' A' ' 59' ' ' ILE . 63.0 t -49.13 -45.1 17.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.547 1.154 . . . . 0.0 109.3 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -62.05 -32.79 83.51 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.519 1.137 . . . . 0.0 111.019 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 65' ' ' ALA . . . . . 0.469 ' O ' ' CG ' ' A' ' 68' ' ' GLN . . . -77.13 -42.58 37.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 0.752 . . . . 0.0 109.329 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 66' ' ' PHE . . . . . 0.65 ' CE1' HD13 ' A' ' 51' ' ' LEU . 4.4 m-85 -58.75 -21.57 55.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 110.977 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -77.05 42.69 0.33 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.313 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 68' ' ' GLN . . . . . 0.469 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 4.9 pt20 179.06 -30.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.498 1.124 . . . . 0.0 110.275 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . 0.63 ' HB3' ' CZ ' ' A' ' 73' ' ' PHE . . . -76.31 -19.05 58.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.267 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . 0.52 ' HA ' ' CD2' ' A' ' 73' ' ' PHE . 2.9 ttmt -48.45 -21.56 0.57 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.433 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -58.78 -48.69 83.89 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.488 1.117 . . . . 0.0 110.964 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . 0.422 HG21 ' CD1' ' A' ' 25' ' ' ILE . 4.6 m -76.29 -40.23 35.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.49 0.759 . . . . 0.0 109.336 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 73' ' ' PHE . . . . . 0.63 ' CZ ' ' HB3' ' A' ' 69' ' ' ALA . 13.6 m-30 -55.72 -44.27 77.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 111.004 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 34.1 m -72.92 -29.68 63.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 110.021 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 75' ' ' ARG . . . . . 0.457 ' HA ' ' CB ' ' A' ' 78' ' ' ALA . 0.0 OUTLIER -70.78 -32.75 69.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.09 . . . . 0.0 110.304 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 76' ' ' VAL . . . . . 0.421 ' CG1' HD22 ' A' ' 16' ' ' LEU . 79.2 t -48.74 -60.14 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . 0.499 ' CD2' HG22 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -70.72 -32.95 70.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . 0.457 ' CB ' ' HA ' ' A' ' 75' ' ' ARG . . . -45.63 -42.68 11.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . 0.408 ' C ' ' O ' ' A' ' 78' ' ' ALA . 0.1 OUTLIER -39.09 -30.41 0.05 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.117 . . . . 0.0 109.577 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . 0.448 ' N ' ' O ' ' A' ' 78' ' ' ALA . 6.8 m120 -106.23 -74.67 0.65 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.469 ' CB ' HG12 ' A' ' 87' ' ' VAL . 0.8 OUTLIER -64.94 -166.2 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.322 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 82' ' ' TYR . . . . . 0.511 ' O ' ' CB ' ' A' ' 83' ' ' LEU . 25.3 t80 -166.34 166.47 16.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 110.994 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . 0.511 ' CB ' ' O ' ' A' ' 82' ' ' TYR . 5.6 tt 88.1 -83.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . 0.475 ' CB ' ' O ' ' A' ' 83' ' ' LEU . . . 164.85 -58.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 4.3 mmtp -53.21 -28.22 25.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.089 . . . . 0.0 109.287 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 86' ' ' ALA . . . . . 0.515 ' O ' ' CD2' ' A' ' 45' ' ' LEU . . . -64.35 -15.95 61.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.311 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.509 ' CB ' ' O ' ' A' ' 86' ' ' ALA . 0.8 OUTLIER 162.66 127.78 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -180.0 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . 0.467 ' O ' ' O ' ' A' ' 89' ' ' ILE . 1.3 pt20 -147.89 15.84 1.08 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.296 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.502 HG12 ' CG1' ' A' ' 47' ' ' VAL . 7.7 mt 59.37 143.69 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.485 1.115 . . . . 0.0 109.261 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . 0.467 ' O ' ' O ' ' A' ' 47' ' ' VAL . 3.9 t-160 -104.83 126.91 52.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.596 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 91' ' ' PHE . . . . . 0.511 ' CE1' HD11 ' A' ' 51' ' ' LEU . 1.2 t80 -97.79 121.03 39.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.553 1.158 . . . . 0.0 110.95 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 92' ' ' VAL . . . . . 0.48 ' CG2' ' CG2' ' A' ' 48' ' ' THR . 5.2 t -120.99 154.08 24.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.576 1.172 . . . . 0.0 109.287 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' GLU . . . . . 0.499 ' CG ' ' N ' ' A' ' 8' ' ' ARG . 1.1 tt0 . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 110.268 -0.271 . . . . 0.0 110.268 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.499 ' N ' ' CG ' ' A' ' 7' ' ' GLU . 8.5 ptt180 41.76 -170.78 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 110.292 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.46 ' O ' ' CB ' ' A' ' 12' ' ' ASP . 0.5 OUTLIER -43.91 -39.13 3.78 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 1.141 . . . . 0.0 109.274 -179.947 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 9.8 tt0 -40.17 -71.17 0.09 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.0 110.291 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . 0.457 ' CB ' ' HG3' ' A' ' 7' ' ' GLU . 1.6 t-20 -48.14 -38.14 17.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.424 1.077 . . . . 0.0 109.285 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' ASP . . . . . 0.46 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 2.4 t70 -53.95 -63.9 1.0 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.275 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.406 ' CD1' ' O ' ' A' ' 9' ' ' LEU . 3.3 mp -46.38 -37.69 3.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.318 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.428 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.5 mp -63.82 -40.1 87.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 109.255 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.438 ' N ' ' O ' ' A' ' 12' ' ' ASP . 0.5 OUTLIER -69.14 -23.3 63.94 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.523 1.14 . . . . 0.0 110.299 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.404 HD12 ' CG1' ' A' ' 76' ' ' VAL . 1.1 mm? -66.46 -69.64 0.29 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 109.267 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . . . . . . . . . 3.5 mm -55.26 -21.86 9.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.297 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -74.35 -45.22 48.52 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.445 1.09 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.57 -27.79 58.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.284 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.47 ' CG2' ' N ' ' A' ' 21' ' ' VAL . 0.6 OUTLIER -72.31 -65.59 0.76 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 110.428 179.968 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . 0.47 ' N ' ' CG2' ' A' ' 20' ' ' THR . 11.2 t -54.68 -20.53 5.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.266 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -54.79 -40.44 52.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 109.322 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 26.7 t60 -141.42 30.76 1.72 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.549 1.155 . . . . 0.0 109.569 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -145.95 179.27 7.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 110.256 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.551 HD13 ' CE1' ' A' ' 73' ' ' PHE . 16.7 mm 68.51 8.43 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.44 1.088 . . . . 0.0 109.261 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER 43.54 42.27 3.9 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.483 1.114 . . . . 0.0 111.026 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 13.2 t-20 41.58 42.47 2.01 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -54.24 -73.22 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.118 . . . . 0.0 110.295 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.487 ' O ' ' N ' ' A' ' 31' ' ' LYS . 0.4 OUTLIER -158.16 -46.04 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.389 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' VAL . . . . . 0.659 ' HB ' ' CE1' ' A' ' 66' ' ' PHE . 5.9 m -39.1 -28.25 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 109.287 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . 0.487 ' N ' ' O ' ' A' ' 29' ' ' THR . 0.9 OUTLIER -45.7 -25.28 0.46 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 109.28 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' THR . . . . . 0.454 ' CG2' ' SG ' ' A' ' 53' ' ' CYS . 3.2 t -89.77 -33.62 16.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.417 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . 0.488 ' N ' ' O ' ' A' ' 30' ' ' VAL . . . -48.31 150.55 3.19 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.514 1.134 . . . . 0.0 111.002 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.436 ' O ' ' C ' ' A' ' 35' ' ' VAL . 1.5 m-70 -162.41 91.31 0.76 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 0.783 . . . . 0.0 109.59 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.61 ' O ' ' CD2' ' A' ' 37' ' ' HIS . 5.6 t -36.78 -62.52 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.294 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' THR . . . . . 0.563 ' CG2' ' O ' ' A' ' 35' ' ' VAL . 0.8 OUTLIER 75.51 -3.22 2.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.102 . . . . 0.0 110.366 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' HIS . . . . . 0.619 ' CD2' ' HB2' ' A' ' 50' ' ' TYR . 0.0 OUTLIER -145.37 -88.06 0.11 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.614 179.951 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.525 ' N ' HG13 ' A' ' 35' ' ' VAL . 0.4 OUTLIER 74.66 150.48 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.268 179.956 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . 0.444 ' O ' ' CE ' ' A' ' 39' ' ' LYS . 3.0 ttpt -129.19 102.4 6.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.407 HD12 ' N ' ' A' ' 41' ' ' SER . 1.0 OUTLIER -74.52 142.53 44.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.138 . . . . 0.0 109.297 179.971 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' SER . . . . . 0.422 ' O ' ' HB2' ' A' ' 42' ' ' ASP . 40.2 t -163.82 145.13 8.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 110.009 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . 0.488 ' HB2' ' CB ' ' A' ' 45' ' ' LEU . 0.7 OUTLIER 71.46 5.13 5.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.322 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . 0.49 ' O ' ' CB ' ' A' ' 44' ' ' LEU . 8.4 t70 73.57 62.11 0.09 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 0.0 109.326 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.49 ' CB ' ' O ' ' A' ' 43' ' ' ASP . 0.4 OUTLIER 86.9 -40.59 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.089 . . . . 0.0 109.319 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.492 HD21 ' CA ' ' A' ' 86' ' ' ALA . 0.6 OUTLIER -36.94 -33.37 0.05 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 109.293 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . 0.46 ' N ' ' O ' ' A' ' 44' ' ' LEU . 7.9 m-70 -130.57 112.63 13.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 109.632 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 75.8 t -116.71 92.71 2.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 -179.95 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.448 ' CG2' HG21 ' A' ' 92' ' ' VAL . 3.5 m -79.1 91.64 4.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.117 . . . . 0.0 110.423 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 34.4 m -90.49 102.71 13.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 109.29 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' TYR . . . . . 0.619 ' HB2' ' CD2' ' A' ' 37' ' ' HIS . 58.4 m-85 -69.86 -29.75 67.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.125 . . . . 0.0 110.956 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.565 HD22 ' CE1' ' A' ' 66' ' ' PHE . 19.2 mt 54.77 101.92 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 109.322 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' ASP . . . . . 0.568 ' O ' ' C ' ' A' ' 53' ' ' CYS . 27.4 t70 -104.84 1.19 28.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 109.307 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.568 ' C ' ' O ' ' A' ' 52' ' ' ASP . 3.8 t 29.29 -138.58 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.109 . . . . 0.0 108.291 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -72.6 -41.2 65.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 110.98 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 21.8 m120 -155.03 -66.06 0.13 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.341 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 179.0 -34.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.536 1.148 . . . . 0.0 110.281 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 7.6 pt-20 -61.68 -11.63 12.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 110.304 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.412 ' O ' ' CG2' ' A' ' 62' ' ' VAL . 2.1 tm0? -107.45 -15.2 14.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.539 1.149 . . . . 0.0 110.27 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 59' ' ' ILE . . . . . 0.525 ' CD1' ' O ' ' A' ' 51' ' ' LEU . 0.9 OUTLIER -59.81 -53.69 44.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.558 1.161 . . . . 0.0 109.329 -179.983 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 60' ' ' ASP . . . . . 0.484 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 32.8 t70 -40.95 -38.22 0.93 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 11.3 mtp180 -79.75 -40.13 29.49 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.344 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.489 ' CG1' ' HA ' ' A' ' 30' ' ' VAL . 20.5 t -65.1 -64.52 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.248 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 63' ' ' VAL . . . . . . . . . . . . . 85.3 t -48.1 -45.24 12.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.279 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -59.42 -34.79 82.5 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.488 1.118 . . . . 0.0 111.015 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -77.17 -40.15 46.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 0.773 . . . . 0.0 109.315 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 66' ' ' PHE . . . . . 0.659 ' CE1' ' HB ' ' A' ' 30' ' ' VAL . 3.5 m-85 -56.23 -22.96 32.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 110.997 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.5 t-20 -67.16 -40.34 86.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 28.6 mt-30 -77.02 -11.74 59.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 110.304 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . 0.778 ' O ' ' N ' ' A' ' 71' ' ' GLY . . . -76.22 -73.28 0.28 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.288 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . 0.617 ' O ' ' N ' ' A' ' 73' ' ' PHE . 5.0 mtmm 33.82 -82.13 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.778 ' N ' ' O ' ' A' ' 69' ' ' ALA . . . -23.86 -64.88 0.04 OUTLIER Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.511 1.132 . . . . 0.0 110.99 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . 0.566 HG22 ' CD1' ' A' ' 73' ' ' PHE . 5.4 m -70.52 -39.75 76.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.462 0.742 . . . . 0.0 109.335 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 73' ' ' PHE . . . . . 0.704 ' CE2' ' CB ' ' A' ' 69' ' ' ALA . 5.3 m-30 -80.16 38.18 0.4 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 110.973 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 16.3 t -163.98 -37.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.105 . . . . 0.0 110.013 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 75' ' ' ARG . . . . . 0.441 ' HB2' ' O ' ' A' ' 71' ' ' GLY . 0.3 OUTLIER -74.36 -25.19 59.36 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.107 . . . . 0.0 110.299 -179.996 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 76' ' ' VAL . . . . . 0.418 ' CG2' ' O ' ' A' ' 72' ' ' VAL . 59.7 t -55.58 -54.06 29.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.325 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.1 mp -71.26 -31.54 67.64 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.485 1.116 . . . . 0.0 109.351 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 80' ' ' ASN . . . -45.88 -42.16 12.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 109.309 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . 0.407 ' C ' ' O ' ' A' ' 78' ' ' ALA . 3.1 t60 -39.2 -30.21 0.05 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 109.583 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . 0.448 ' N ' ' O ' ' A' ' 78' ' ' ALA . 2.6 m-80 -112.73 -72.31 0.71 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.41 ' O ' ' HA ' ' A' ' 78' ' ' ALA . 32.2 mt -102.4 115.33 30.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.567 1.167 . . . . 0.0 109.252 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 82' ' ' TYR . . . . . 0.529 ' O ' ' CB ' ' A' ' 83' ' ' LEU . 46.5 p90 -113.86 163.6 14.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 111.034 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . 0.529 ' CB ' ' O ' ' A' ' 82' ' ' TYR . 1.0 OUTLIER 90.9 145.59 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.289 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . 0.446 ' N ' HD22 ' A' ' 83' ' ' LEU . . . -38.66 -60.83 0.78 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 5.7 mtmt -71.12 58.21 0.23 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.267 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 86' ' ' ALA . . . . . 0.554 ' O ' ' CG1' ' A' ' 87' ' ' VAL . . . -159.95 -57.74 0.06 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.554 ' CG1' ' O ' ' A' ' 86' ' ' ALA . 27.9 m -159.49 -173.54 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.307 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . 0.527 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 0.0 OUTLIER 158.53 -21.74 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.543 1.152 . . . . 0.0 110.359 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.42 ' HB ' ' O ' ' A' ' 73' ' ' PHE . 2.0 mt 70.19 126.16 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 2.6 t60 -98.04 142.93 29.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.613 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 91' ' ' PHE . . . . . 0.592 ' O ' ' CD1' ' A' ' 91' ' ' PHE . 0.4 OUTLIER -103.06 130.97 50.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 111.006 179.993 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 92' ' ' VAL . . . . . 0.576 HG13 ' CD2' ' A' ' 50' ' ' TYR . 28.3 t -132.86 163.96 36.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.544 1.153 . . . . 0.0 109.328 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . 0.465 ' N ' ' CG1' ' A' ' 92' ' ' VAL . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 109.28 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' GLU . . . . . 0.492 ' O ' ' CB ' ' A' ' 10' ' ' GLU . 4.0 mt-10 . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.282 -0.266 . . . . 0.0 110.282 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 41.36 -146.4 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.555 1.16 . . . . 0.0 110.316 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.438 ' O ' ' N ' ' A' ' 12' ' ' ASP . 0.4 OUTLIER -42.62 -41.47 3.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.29 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.492 ' CB ' ' O ' ' A' ' 7' ' ' GLU . 0.0 OUTLIER -43.46 -57.02 3.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.264 -179.962 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . 0.413 ' HB2' ' N ' ' A' ' 7' ' ' GLU . 2.8 t30 -56.89 -32.14 65.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.137 . . . . 0.0 109.278 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' ASP . . . . . 0.438 ' N ' ' O ' ' A' ' 9' ' ' LEU . 3.3 t0 -63.72 -45.58 89.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.413 ' CD1' ' HA ' ' A' ' 10' ' ' GLU . 3.2 mt -62.6 -47.45 92.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.474 HD13 ' CG1' ' A' ' 38' ' ' VAL . 2.0 mp -57.75 -42.66 82.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 109.273 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.13 -16.75 62.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 110.302 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.456 ' CD1' HG12 ' A' ' 76' ' ' VAL . 0.1 OUTLIER -68.85 -65.09 0.75 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 0.0 109.294 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.479 ' CD1' ' HA ' ' A' ' 73' ' ' PHE . 1.3 mm -57.9 -24.9 24.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -74.35 -42.47 59.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 109.289 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.48 -23.18 66.78 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 110.315 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.507 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 0.7 OUTLIER -77.27 -55.13 5.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 110.38 -179.983 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . 0.497 ' CG1' ' HB ' ' A' ' 25' ' ' ILE . 58.7 t -68.42 -5.78 4.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.263 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -66.48 -51.76 53.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.112 . . . . 0.0 109.298 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.9 m170 -141.39 45.96 1.72 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 109.561 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.507 ' CB ' ' O ' ' A' ' 20' ' ' THR . 0.2 OUTLIER -148.55 -40.7 0.16 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 110.301 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.547 HD11 ' CZ ' ' A' ' 73' ' ' PHE . 1.1 mm -109.32 3.17 9.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' TYR . . . . . 0.433 ' C ' ' O ' ' A' ' 25' ' ' ILE . 0.6 OUTLIER -35.41 -53.05 0.65 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 0.0 111.027 179.991 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -95.27 80.81 3.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.105 . . . . 0.0 109.309 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.53 ' CG ' HG22 ' A' ' 25' ' ' ILE . 2.5 mt-10 -157.66 -102.08 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 110.305 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.514 ' CG2' ' HA ' ' A' ' 62' ' ' VAL . 0.4 OUTLIER -174.53 -52.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 110.423 -179.959 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' VAL . . . . . 0.63 ' HB ' ' CE1' ' A' ' 66' ' ' PHE . 17.8 m -40.8 -28.34 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 109.242 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . 0.481 ' HA ' ' CG1' ' A' ' 21' ' ' VAL . 0.1 OUTLIER -48.77 -22.45 0.81 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.537 1.148 . . . . 0.0 109.322 -179.961 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' THR . . . . . 0.49 ' CG2' ' O ' ' A' ' 29' ' ' THR . 4.3 t -90.71 -29.27 17.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.394 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . 0.481 ' N ' ' O ' ' A' ' 30' ' ' VAL . . . -36.74 -84.62 0.01 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.503 1.127 . . . . 0.0 110.995 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.437 ' CD2' ' O ' ' A' ' 31' ' ' LYS . 56.6 m-70 66.86 102.98 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 0.772 . . . . 0.0 109.568 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.473 ' CG1' ' HB ' ' A' ' 38' ' ' VAL . 42.0 t -71.04 147.8 10.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -103.25 -29.72 11.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 110.437 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' HIS . . . . . . . . . . . . . 8.3 t-160 -163.05 78.45 0.45 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.525 1.141 . . . . 0.0 109.576 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.474 ' CG1' HD13 ' A' ' 14' ' ' ILE . 2.6 p -73.27 128.63 36.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.563 1.164 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . 0.422 ' HE3' ' N ' ' A' ' 40' ' ' LEU . 0.0 OUTLIER -93.16 94.92 9.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 0.0 109.333 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.541 ' CD2' ' CG2' ' A' ' 47' ' ' VAL . 1.4 tm? -109.25 137.63 46.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 4.3 p -162.51 178.94 8.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 110.027 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . 0.494 ' O ' ' CD1' ' A' ' 45' ' ' LEU . 22.1 t0 65.41 64.67 0.59 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.308 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . 0.449 ' C ' ' HG ' ' A' ' 44' ' ' LEU . 4.7 m-20 46.4 56.09 6.73 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.531 ' HA ' ' CD2' ' A' ' 40' ' ' LEU . 0.5 OUTLIER 38.89 58.03 1.81 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 -179.964 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.494 ' CD1' ' O ' ' A' ' 42' ' ' ASP . 25.2 mt -108.34 -44.65 4.07 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.467 1.104 . . . . 0.0 109.351 179.939 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 10.2 m-70 -112.57 111.88 23.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.625 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' VAL . . . . . 0.541 ' CG2' ' CD2' ' A' ' 40' ' ' LEU . 38.6 t -106.77 97.79 6.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.521 1.138 . . . . 0.0 109.322 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.464 HG23 ' CG2' ' A' ' 92' ' ' VAL . 41.3 m -80.84 88.65 5.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 110.384 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.447 ' CG2' ' HA ' ' A' ' 91' ' ' PHE . 17.2 m -78.35 131.51 34.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' TYR . . . . . 0.412 ' O ' ' O ' ' A' ' 51' ' ' LEU . 3.9 m-30 -86.71 -27.68 23.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 111.022 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.591 HD13 ' CE1' ' A' ' 66' ' ' PHE . 15.8 mt 57.04 109.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' ASP . . . . . 0.406 ' O ' ' O ' ' A' ' 33' ' ' GLY . 0.2 OUTLIER -130.78 76.78 1.75 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 109.295 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.457 ' SG ' ' N ' ' A' ' 59' ' ' ILE . 6.6 p -70.64 -120.09 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 0.0 108.27 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . 0.437 ' O ' ' CB ' ' A' ' 55' ' ' ASN . 4.4 m-85 -83.23 43.62 0.89 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 111.012 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . 0.437 ' CB ' ' O ' ' A' ' 54' ' ' TYR . 4.3 t30 77.76 44.51 0.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.248 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . 0.418 ' HB2' ' O ' ' A' ' 55' ' ' ASN . 3.0 mmm180 64.78 7.75 4.08 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.147 . . . . 0.0 110.308 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 34.2 mt-10 -81.86 -12.17 58.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 110.317 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -130.8 6.88 4.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 110.299 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 59' ' ' ILE . . . . . 0.505 ' CG2' ' N ' ' A' ' 60' ' ' ASP . 0.3 OUTLIER -52.02 -53.25 18.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 109.331 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 60' ' ' ASP . . . . . 0.505 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.6 OUTLIER -39.82 -38.2 0.64 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.312 179.974 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 61' ' ' ARG . . . . . 0.406 ' C ' HG22 ' A' ' 29' ' ' THR . 5.4 mmt85 -79.66 -45.91 18.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 110.299 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.514 ' HA ' ' CG2' ' A' ' 29' ' ' THR . 17.0 t -61.63 -64.9 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.307 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 63' ' ' VAL . . . . . 0.429 ' N ' ' O ' ' A' ' 59' ' ' ILE . 69.9 t -48.55 -44.73 14.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.344 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -62.57 -28.66 71.71 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.456 1.097 . . . . 0.0 111.018 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 65' ' ' ALA . . . . . 0.501 ' O ' ' CG ' ' A' ' 68' ' ' GLN . . . -76.94 -45.15 28.8 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.542 0.789 . . . . 0.0 109.283 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 66' ' ' PHE . . . . . 0.63 ' CE1' ' HB ' ' A' ' 30' ' ' VAL . 11.6 m-85 -56.81 -24.34 50.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 111.007 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.4 m120 -76.15 41.52 0.23 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.326 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 68' ' ' GLN . . . . . 0.501 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 7.4 pt20 -179.12 -29.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.565 1.165 . . . . 0.0 110.293 -179.949 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . 0.583 ' CB ' ' CE2' ' A' ' 73' ' ' PHE . . . -76.26 -16.85 59.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . 0.54 ' C ' ' O ' ' A' ' 69' ' ' ALA . 3.6 mtmp? -29.6 -47.0 0.06 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.55 ' O ' ' HB2' ' A' ' 75' ' ' ARG . . . -29.08 -54.99 0.16 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.549 1.156 . . . . 0.0 111.023 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . 0.578 HG23 ' CE1' ' A' ' 73' ' ' PHE . 4.5 m -81.28 -40.55 18.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.541 0.789 . . . . 0.0 109.277 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 73' ' ' PHE . . . . . 0.583 ' CE2' ' CB ' ' A' ' 69' ' ' ALA . 2.2 m-30 -79.85 40.23 0.45 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 111.005 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 1.6 p -164.16 -38.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 0.0 110.005 -179.934 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 75' ' ' ARG . . . . . 0.55 ' HB2' ' O ' ' A' ' 71' ' ' GLY . 0.0 OUTLIER -76.43 -22.73 54.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 110.312 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 76' ' ' VAL . . . . . 0.499 ' CG2' ' O ' ' A' ' 72' ' ' VAL . 75.8 t -58.09 -60.11 2.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 109.281 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . 0.461 ' HB2' ' CG2' ' A' ' 87' ' ' VAL . 0.3 OUTLIER -71.35 -24.62 62.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 109.278 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . 0.438 ' O ' ' N ' ' A' ' 82' ' ' TYR . . . -51.92 -55.43 20.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 109.313 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 2.7 t60 -51.08 -21.6 1.96 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.635 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 12.4 t-20 -84.04 -60.54 2.07 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.512 1.132 . . . . 0.0 109.293 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.535 ' O ' ' CB ' ' A' ' 82' ' ' TYR . 4.1 mm? -108.04 -55.46 2.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 82' ' ' TYR . . . . . 0.535 ' CB ' ' O ' ' A' ' 81' ' ' LEU . 0.1 OUTLIER 75.66 -155.27 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 110.983 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . 0.564 ' O ' ' C ' ' A' ' 84' ' ' ALA . 0.0 OUTLIER 62.11 143.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 -179.963 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . 0.564 ' C ' ' O ' ' A' ' 83' ' ' LEU . . . -26.99 -94.11 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . 0.528 ' O ' ' CD1' ' A' ' 83' ' ' LEU . 0.0 OUTLIER -54.63 -170.7 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.328 179.949 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 86' ' ' ALA . . . . . 0.544 ' C ' ' CG1' ' A' ' 87' ' ' VAL . . . 64.47 105.78 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.544 ' CG1' ' C ' ' A' ' 86' ' ' ALA . 0.8 OUTLIER 70.58 157.3 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.43 1.081 . . . . 0.0 109.312 -179.981 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . 0.536 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 18.8 tt0 157.46 -21.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.13 . . . . 0.0 110.274 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.406 ' HB ' ' O ' ' A' ' 73' ' ' PHE . 15.7 mt 67.0 128.11 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.269 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . 0.446 ' CD2' ' O ' ' A' ' 91' ' ' PHE . 83.6 t60 -133.11 147.33 52.13 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.473 1.108 . . . . 0.0 109.604 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 91' ' ' PHE . . . . . 0.456 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 7.1 p90 -91.0 169.01 11.24 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 110.975 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 92' ' ' VAL . . . . . 0.505 ' C ' ' HG3' ' A' ' 93' ' ' LYS . 2.1 t -154.9 -77.64 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.293 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . 0.505 ' HG3' ' C ' ' A' ' 92' ' ' VAL . 18.2 mtmm . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.292 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' GLU . . . . . 0.578 ' O ' ' N ' ' A' ' 9' ' ' LEU . 4.6 mt-10 . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.26 -0.274 . . . . 0.0 110.26 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.485 ' HD2' ' N ' ' A' ' 9' ' ' LEU . 3.7 tmm_? 33.09 -90.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 110.295 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.578 ' N ' ' O ' ' A' ' 7' ' ' GLU . 1.3 tp -58.03 -55.69 31.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.1 . . . . 0.0 109.242 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.557 ' HA ' ' CD1' ' A' ' 13' ' ' ILE . 7.8 tt0 -52.77 -38.73 61.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 110.309 -179.926 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -57.36 -40.82 78.89 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 109.284 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -68.84 -37.05 78.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.557 ' CD1' ' HA ' ' A' ' 10' ' ' GLU . 32.5 mt -61.44 -52.01 66.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.451 1.094 . . . . 0.0 109.334 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.478 ' CD1' ' HG2' ' A' ' 10' ' ' GLU . 1.8 mp -53.5 -53.83 22.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.109 . . . . 0.0 109.287 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 3.6 ttm-85 -64.35 -14.36 55.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.1 . . . . 0.0 110.31 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -68.76 -59.53 3.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 109.27 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.512 ' CD1' ' CD1' ' A' ' 73' ' ' PHE . 1.1 mm -56.53 -34.32 41.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 109.272 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 1.5 m-20 -66.84 -50.16 63.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -61.25 -15.56 36.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.504 ' CG2' ' N ' ' A' ' 21' ' ' VAL . 0.5 OUTLIER -75.62 -66.66 0.75 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.158 . . . . 0.0 110.382 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . 0.711 ' O ' ' C ' ' A' ' 22' ' ' ILE . 16.2 t -41.37 -47.95 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.711 ' C ' ' O ' ' A' ' 21' ' ' VAL . 20.2 mt 3.81 -82.24 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.555 1.159 . . . . 0.0 109.281 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.565 ' CG ' ' O ' ' A' ' 23' ' ' HIS . 0.0 OUTLIER -141.73 19.29 2.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.607 179.983 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -93.85 -31.3 14.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 110.282 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.493 ' CD1' HG21 ' A' ' 72' ' ' VAL . 9.8 mm -88.86 11.99 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 109.276 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' TYR . . . . . 0.449 ' C ' ' N ' ' A' ' 28' ' ' GLU . 0.1 OUTLIER 45.83 46.5 11.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 110.988 -179.964 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 26' ' ' TYR . 42.0 m-20 40.12 29.88 0.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.092 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.449 ' N ' ' C ' ' A' ' 26' ' ' TYR . 29.3 tp10 -43.55 -76.81 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.281 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.527 ' O ' ' N ' ' A' ' 31' ' ' LYS . 0.4 OUTLIER -162.06 -46.04 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 110.398 -179.995 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' VAL . . . . . 0.672 ' HB ' ' CE1' ' A' ' 66' ' ' PHE . 3.3 m -40.17 -24.8 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.276 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . 0.527 ' N ' ' O ' ' A' ' 29' ' ' THR . 4.4 tmtm? -67.16 40.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.113 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' THR . . . . . 0.611 ' H ' ' C ' ' A' ' 30' ' ' VAL . 12.8 t -150.4 -36.82 0.15 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 0.0 110.42 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . 0.425 ' O ' ' HB2' ' A' ' 34' ' ' HIS . . . -36.61 -73.81 0.11 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.514 1.133 . . . . 0.0 110.995 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.425 ' HB2' ' O ' ' A' ' 33' ' ' GLY . 25.3 m-70 68.05 91.21 0.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 0.763 . . . . 0.0 109.59 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.485 ' CG1' HG23 ' A' ' 38' ' ' VAL . 59.4 t -66.64 151.16 10.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 109.273 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 2.8 p -134.55 25.43 3.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 110.397 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' HIS . . . . . 0.402 ' O ' ' O ' ' A' ' 38' ' ' VAL . 0.1 OUTLIER -156.96 -73.31 0.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.429 1.081 . . . . 0.0 109.582 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.485 HG23 ' CG1' ' A' ' 35' ' ' VAL . 0.9 OUTLIER 59.83 116.34 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.303 -179.946 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -131.33 122.76 26.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.534 HD11 ' CG2' ' A' ' 47' ' ' VAL . 2.3 mm? -93.86 154.12 17.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 109.308 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.4 m -153.99 142.73 20.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 110.037 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . 0.454 ' O ' ' N ' ' A' ' 45' ' ' LEU . 3.5 t0 63.07 85.32 0.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . 0.452 ' O ' ' C ' ' A' ' 44' ' ' LEU . 2.9 t0 38.4 55.55 1.81 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 109.267 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.491 ' HA ' ' CD1' ' A' ' 40' ' ' LEU . 0.2 OUTLIER 36.71 44.91 0.37 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.474 HD23 ' CG1' ' A' ' 87' ' ' VAL . 12.7 mt -86.21 -33.2 20.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.414 1.071 . . . . 0.0 109.341 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 16.0 m-70 -119.3 124.95 47.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.575 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' VAL . . . . . 0.534 ' CG2' HD11 ' A' ' 40' ' ' LEU . 92.5 t -101.66 100.57 10.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.276 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.466 ' CG2' HG21 ' A' ' 92' ' ' VAL . 99.9 m -79.49 87.53 5.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 110.383 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.487 ' CG2' ' HA ' ' A' ' 91' ' ' PHE . 27.8 m -83.03 126.1 40.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 109.253 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' TYR . . . . . 0.44 ' O ' ' C ' ' A' ' 51' ' ' LEU . 4.1 m-85 -93.4 59.25 2.94 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.467 1.104 . . . . 0.0 110.995 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.645 HD13 ' CE1' ' A' ' 66' ' ' PHE . 28.8 mt -37.26 125.12 0.99 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.33 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' ASP . . . . . 0.662 ' O ' ' C ' ' A' ' 53' ' ' CYS . 2.8 t0 -120.53 -5.49 9.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.12 . . . . 0.0 109.345 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.662 ' C ' ' O ' ' A' ' 52' ' ' ASP . 33.8 t 18.39 -103.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 108.299 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . 0.479 ' O ' ' HB2' ' A' ' 55' ' ' ASN . 5.0 m-85 -138.34 76.46 1.58 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 110.95 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . 0.502 ' CB ' ' HG3' ' A' ' 57' ' ' GLU . 1.8 m120 67.85 39.26 2.65 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . 0.534 ' HA ' ' HB ' ' A' ' 59' ' ' ILE . 0.0 OUTLIER 44.4 25.17 0.11 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 110.273 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.502 ' HG3' ' CB ' ' A' ' 55' ' ' ASN . 16.4 mt-10 -82.69 -22.98 34.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.468 1.105 . . . . 0.0 110.29 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.455 ' O ' ' N ' ' A' ' 61' ' ' ARG . 1.5 tp60 -122.05 -6.38 8.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.54 1.15 . . . . 0.0 110.34 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 59' ' ' ILE . . . . . 0.534 ' HB ' ' HA ' ' A' ' 56' ' ' ARG . 0.7 OUTLIER -42.01 -50.83 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.455 1.097 . . . . 0.0 109.297 -179.999 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 60' ' ' ASP . . . . . 0.447 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 78.3 m-20 -40.25 -37.36 0.63 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.149 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 61' ' ' ARG . . . . . 0.455 ' N ' ' O ' ' A' ' 58' ' ' GLN . 0.1 OUTLIER -80.78 -43.65 19.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 110.288 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.519 ' HA ' ' CG2' ' A' ' 29' ' ' THR . 19.8 t -61.84 -61.89 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.34 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 63' ' ' VAL . . . . . 0.521 HG12 ' CG ' ' A' ' 91' ' ' PHE . 36.7 t -52.49 -42.32 38.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -61.15 -38.89 96.35 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.509 1.13 . . . . 0.0 110.974 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 65' ' ' ALA . . . . . 0.541 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -75.42 -37.98 60.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 0.785 . . . . 0.0 109.296 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 66' ' ' PHE . . . . . 0.672 ' CE1' ' HB ' ' A' ' 30' ' ' VAL . 1.6 m-85 -56.04 -26.41 48.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 111.055 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 47.2 t-20 -63.35 -53.43 52.7 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 18.5 mt-30 -76.8 -0.86 25.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 110.296 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . 0.402 ' HB1' ' HA ' ' A' ' 66' ' ' PHE . . . -113.57 2.84 15.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 0.0 109.3 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . 0.417 ' O ' ' CB ' ' A' ' 74' ' ' SER . 24.7 mttt -61.8 -11.79 14.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.281 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -71.63 -61.29 3.91 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.539 1.149 . . . . 0.0 110.988 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . 0.493 HG21 ' CD1' ' A' ' 25' ' ' ILE . 1.0 OUTLIER -59.21 -43.56 89.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 0.763 . . . . 0.0 109.259 -179.963 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 73' ' ' PHE . . . . . 0.617 ' CE2' ' CD2' ' A' ' 66' ' ' PHE . 14.3 m-30 -62.18 -48.85 78.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.125 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 74' ' ' SER . . . . . 0.417 ' CB ' ' O ' ' A' ' 70' ' ' LYS . 84.4 p -62.29 -32.08 72.76 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 109.968 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 75' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -62.77 -36.05 81.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.567 1.167 . . . . 0.0 110.304 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 76' ' ' VAL . . . . . . . . . . . . . 57.6 t -49.85 -55.12 5.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.275 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . 0.442 ' CB ' ' HB ' ' A' ' 87' ' ' VAL . 0.2 OUTLIER -68.62 -20.88 64.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.342 179.969 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -67.91 -43.38 79.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -64.66 -15.69 61.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.62 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 5.9 m120 -89.17 -74.97 0.45 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 109.291 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.416 ' N ' HD21 ' A' ' 81' ' ' LEU . 4.6 mm? -98.42 -103.51 0.2 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 109.339 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 82' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER 178.14 -167.48 0.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 111.003 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER 62.96 165.45 0.12 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.339 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -109.13 -45.23 3.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.37 -39.36 89.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 0.0 109.275 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 86' ' ' ALA . . . . . . . . . . . . . . . -62.35 -77.33 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.348 179.95 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.474 ' CG1' HD23 ' A' ' 45' ' ' LEU . 5.7 m -86.77 133.61 29.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 109.354 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . 0.406 ' N ' HD11 ' A' ' 77' ' ' LEU . 0.0 OUTLIER -178.64 134.18 0.14 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 110.301 -179.969 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.504 ' CD1' ' HB3' ' A' ' 73' ' ' PHE . 12.2 mt -76.76 145.43 10.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.335 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . 0.42 ' O ' ' O ' ' A' ' 47' ' ' VAL . 3.1 t-160 -128.0 131.7 49.21 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 109.594 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 91' ' ' PHE . . . . . 0.568 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.9 p90 -83.04 139.35 33.31 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 110.988 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 92' ' ' VAL . . . . . 0.478 HG13 ' N ' ' A' ' 93' ' ' LYS . 70.3 t -131.16 152.71 37.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.149 . . . . 0.0 109.271 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . 0.478 ' N ' HG13 ' A' ' 92' ' ' VAL . 19.1 ptpt . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.517 1.136 . . . . 0.0 109.287 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 5.2 mt-10 . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 24.8 mmt85 -58.03 -95.37 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.127 . . . . 0.0 110.315 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.426 ' HG ' ' N ' ' A' ' 10' ' ' GLU . 0.5 OUTLIER -56.64 -45.06 81.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.152 . . . . 0.0 109.313 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.426 ' N ' ' HG ' ' A' ' 9' ' ' LEU . 4.0 tt0 -38.19 -66.73 0.24 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.328 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 19.4 t-20 -52.66 -50.06 63.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -42.31 -46.29 4.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.299 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.453 ' O ' ' N ' ' A' ' 16' ' ' LEU . 2.8 mp -66.08 -52.54 47.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.366 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.43 ' N ' HD12 ' A' ' 14' ' ' ILE . 1.7 mp -45.42 -51.73 2.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.456 1.097 . . . . 0.0 109.312 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 25.4 ttt85 -63.08 -26.53 68.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 110.35 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.472 HD21 ' CG1' ' A' ' 76' ' ' VAL . 5.3 tp -58.71 -67.43 0.36 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.153 . . . . 0.0 109.314 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.445 HD11 ' CD1' ' A' ' 89' ' ' ILE . 3.1 mm -48.82 -35.04 6.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.14 . . . . 0.0 109.3 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 4.4 t30 -60.46 -52.27 65.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 109.281 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.34 -38.44 12.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 110.319 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.407 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.5 OUTLIER -77.28 -36.01 54.61 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 110.385 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . 0.407 ' N ' HG22 ' A' ' 20' ' ' THR . 93.2 t -71.7 -3.72 4.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 17.5 mt -46.84 -57.74 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 109.259 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 6.7 t60 -160.8 33.88 0.15 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.491 1.119 . . . . 0.0 109.61 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 8.0 tp10 -128.01 39.32 3.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 110.274 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.541 HD11 ' CE1' ' A' ' 73' ' ' PHE . 24.9 mm -143.41 62.52 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.322 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' TYR . . . . . 0.416 ' CB ' ' O ' ' A' ' 25' ' ' ILE . 1.9 t80 68.06 -63.23 0.33 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.564 1.165 . . . . 0.0 111.02 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.446 ' N ' ' O ' ' A' ' 25' ' ' ILE . 36.2 m-20 -171.83 60.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.336 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.401 ' C ' ' O ' ' A' ' 27' ' ' ASN . 13.8 pt-20 38.72 54.08 1.95 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.467 1.104 . . . . 0.0 110.312 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -86.67 -57.28 3.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.436 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' VAL . . . . . 0.602 ' HB ' ' CE2' ' A' ' 66' ' ' PHE . 3.9 m -61.5 -12.45 6.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 109.315 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 25.8 tttm -49.55 -22.98 1.41 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.15 . . . . 0.0 109.286 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' THR . . . . . 0.459 ' O ' ' C ' ' A' ' 33' ' ' GLY . 2.0 t -91.41 -25.69 19.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.439 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . 0.497 ' N ' ' O ' ' A' ' 30' ' ' VAL . . . -32.25 -92.25 0.01 OUTLIER Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.451 1.094 . . . . 0.0 110.977 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.421 ' CB ' ' O ' ' A' ' 33' ' ' GLY . 7.0 t60 81.51 107.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 0.755 . . . . 0.0 109.594 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.536 HG11 ' CG2' ' A' ' 38' ' ' VAL . 2.6 t -63.12 -50.9 77.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' THR . . . . . 0.513 ' CG2' ' C ' ' A' ' 35' ' ' VAL . 0.7 OUTLIER 64.71 9.32 5.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 110.431 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' HIS . . . . . 0.405 ' O ' HG13 ' A' ' 38' ' ' VAL . 1.8 t-80 -155.24 -82.01 0.07 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.608 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.536 ' CG2' HG11 ' A' ' 35' ' ' VAL . 0.4 OUTLIER 66.39 136.56 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.282 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.32 113.79 15.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.437 1.085 . . . . 0.0 109.31 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.462 ' CD1' ' O ' ' A' ' 43' ' ' ASP . 2.0 mm? -85.48 104.78 15.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 1.147 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' SER . . . . . 0.495 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 0.6 OUTLIER -87.21 117.73 26.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 110.009 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . 0.495 ' CB ' ' O ' ' A' ' 41' ' ' SER . 0.4 OUTLIER 83.06 -69.91 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . 0.462 ' O ' ' CD1' ' A' ' 40' ' ' LEU . 0.5 OUTLIER -169.93 -48.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.154 . . . . 0.0 109.272 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -163.32 27.61 0.09 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 109.254 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 2.6 mt -89.47 -52.26 5.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.105 . . . . 0.0 109.302 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . 0.452 ' HB2' ' CB ' ' A' ' 41' ' ' SER . 5.4 m-70 -120.17 120.23 35.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.637 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 4.4 t -110.81 92.89 2.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.102 . . . . 0.0 109.295 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.54 ' CG2' ' CG2' ' A' ' 92' ' ' VAL . 85.6 m -80.09 96.3 6.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 1.157 . . . . 0.0 110.388 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.469 HG23 ' CD2' ' A' ' 51' ' ' LEU . 32.7 m -96.11 122.39 47.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 50' ' ' TYR . . . . . 0.574 ' CD2' HG11 ' A' ' 92' ' ' VAL . 5.4 m-85 -98.23 65.77 1.73 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 111.017 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.674 ' CD1' ' CE2' ' A' ' 66' ' ' PHE . 5.1 mt -39.97 144.81 0.18 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 109.328 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 52' ' ' ASP . . . . . 0.597 ' O ' ' C ' ' A' ' 53' ' ' CYS . 1.8 t70 -140.39 5.8 2.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.597 ' C ' ' O ' ' A' ' 52' ' ' ASP . 29.7 p 24.6 -133.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 108.266 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . 0.44 ' N ' ' SG ' ' A' ' 53' ' ' CYS . 0.1 OUTLIER -71.37 -60.81 2.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.583 1.177 . . . . 0.0 111.008 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . 0.461 ' O ' ' CB ' ' A' ' 56' ' ' ARG . 9.5 m120 -163.09 34.89 0.1 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.331 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . 0.461 ' CB ' ' O ' ' A' ' 55' ' ' ASN . 0.0 OUTLIER 81.71 -11.65 1.04 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.552 1.158 . . . . 0.0 110.291 179.995 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 28.4 mt-10 -82.27 -14.92 54.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.431 ' OE1' ' CD1' ' A' ' 54' ' ' TYR . 1.5 tt0 -114.21 -6.4 13.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 0.0 110.315 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 59' ' ' ILE . . . . . 0.496 ' CG2' ' N ' ' A' ' 60' ' ' ASP . 0.2 OUTLIER -51.33 -52.33 20.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 179.993 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 60' ' ' ASP . . . . . 0.496 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.3 OUTLIER -40.03 -38.99 0.79 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -76.93 -47.68 20.32 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 110.33 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.494 ' CG1' ' HA ' ' A' ' 30' ' ' VAL . 20.2 t -64.39 -65.52 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 109.254 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 63' ' ' VAL . . . . . 0.478 ' N ' ' O ' ' A' ' 59' ' ' ILE . 11.8 t -44.85 -40.6 2.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -63.89 -36.72 93.66 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.539 1.149 . . . . 0.0 111.007 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 65' ' ' ALA . . . . . 0.479 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -76.96 -41.08 44.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 0.744 . . . . 0.0 109.31 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 66' ' ' PHE . . . . . 0.674 ' CE2' ' CD1' ' A' ' 51' ' ' LEU . 2.5 m-85 -56.1 -28.11 56.41 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 110.994 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 55.1 t-20 -56.99 -64.03 1.01 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 179.956 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 20.0 pt20 -73.43 -4.22 32.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.125 . . . . 0.0 110.318 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . 0.676 ' CB ' ' CE2' ' A' ' 73' ' ' PHE . . . -78.71 -25.67 44.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 109.31 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . 0.57 ' C ' ' O ' ' A' ' 69' ' ' ALA . 0.7 OUTLIER -27.1 -58.04 0.09 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.454 1.097 . . . . 0.0 109.267 -179.982 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.504 ' O ' ' HB2' ' A' ' 75' ' ' ARG . . . -31.25 -63.16 0.22 Allowed Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.519 1.137 . . . . 0.0 110.984 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . 0.583 HG22 ' CD1' ' A' ' 73' ' ' PHE . 5.7 m -73.64 -38.96 52.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.535 0.785 . . . . 0.0 109.294 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 73' ' ' PHE . . . . . 0.676 ' CE2' ' CB ' ' A' ' 69' ' ' ALA . 6.5 m-30 -80.22 37.78 0.39 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 111.015 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 1.2 p -163.94 -39.58 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 109.962 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 75' ' ' ARG . . . . . 0.504 ' HB2' ' O ' ' A' ' 71' ' ' GLY . 12.1 ttm180 -72.97 -27.08 61.6 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.477 1.111 . . . . 0.0 110.321 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 76' ' ' VAL . . . . . 0.472 ' CG1' HD21 ' A' ' 16' ' ' LEU . 74.9 t -58.79 -68.98 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . 0.478 ' CB ' ' CG2' ' A' ' 87' ' ' VAL . 0.4 OUTLIER -54.86 -35.12 63.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.256 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . 0.463 ' HB2' ' HA ' ' A' ' 75' ' ' ARG . . . -44.27 -46.53 9.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.127 . . . . 0.0 109.352 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . 0.409 ' HB2' ' O ' ' A' ' 76' ' ' VAL . 3.6 m-70 -40.38 -29.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 109.597 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . 0.438 ' N ' ' C ' ' A' ' 78' ' ' ALA . 3.0 m-80 -92.73 -69.14 0.76 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.504 ' CB ' ' HB ' ' A' ' 87' ' ' VAL . 0.1 OUTLIER -78.07 -149.49 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.438 1.086 . . . . 0.0 109.266 -179.978 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 82' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -98.03 -165.61 1.27 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.959 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . 0.502 ' C ' HD22 ' A' ' 83' ' ' LEU . 0.1 OUTLIER -70.88 -141.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . 0.695 ' O ' ' C ' ' A' ' 85' ' ' LYS . . . -36.35 -62.79 0.43 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.115 . . . . 0.0 109.273 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . 0.695 ' C ' ' O ' ' A' ' 84' ' ' ALA . 0.0 OUTLIER 9.29 -80.52 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.552 1.158 . . . . 0.0 109.305 179.984 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 86' ' ' ALA . . . . . 0.649 ' N ' ' O ' ' A' ' 84' ' ' ALA . . . -144.93 -121.81 0.08 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.623 ' CG1' ' O ' ' A' ' 87' ' ' VAL . 2.3 p 26.21 89.05 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.293 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . 0.402 ' HG2' ' N ' ' A' ' 89' ' ' ILE . 31.4 tt0 -159.74 155.46 25.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.145 . . . . 0.0 110.306 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.445 ' CD1' HD11 ' A' ' 17' ' ' ILE . 11.0 mt -89.23 121.88 39.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 58.1 t60 -104.37 138.31 40.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 109.632 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 91' ' ' PHE . . . . . 0.521 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 2.5 p90 -86.48 150.66 24.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 111.045 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 92' ' ' VAL . . . . . 0.574 HG11 ' CD2' ' A' ' 50' ' ' TYR . 11.2 t -143.48 127.46 13.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.14 . . . . 0.0 109.292 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.545 1.153 . . . . 0.0 109.335 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 6.0 mt-10 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.322 -0.251 . . . . 0.0 110.322 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 14.5 mtt85 -72.56 -80.07 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 110.345 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.498 ' O ' ' CD1' ' A' ' 13' ' ' ILE . 0.5 OUTLIER -56.89 -44.14 82.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.994 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.428 ' N ' ' HG ' ' A' ' 9' ' ' LEU . 0.5 OUTLIER -46.42 -65.57 0.53 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.145 . . . . 0.0 110.318 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 49.6 t-20 -54.4 -21.13 8.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.47 1.106 . . . . 0.0 109.322 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' ASP . . . . . 0.489 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 0.5 OUTLIER -73.24 -46.1 52.15 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.5 1.125 . . . . 0.0 109.312 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.498 ' CD1' ' O ' ' A' ' 9' ' ' LEU . 3.6 mp -69.82 -38.13 75.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 109.297 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.412 ' N ' HD12 ' A' ' 14' ' ' ILE . 1.7 mp -66.37 -51.58 56.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.545 1.153 . . . . 0.0 109.279 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 5.3 ttm180 -66.37 -20.65 66.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.304 -179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.461 ' HB3' ' CG1' ' A' ' 76' ' ' VAL . 5.5 mt -63.63 -68.13 0.37 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.327 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.622 ' CD1' ' CD1' ' A' ' 73' ' ' PHE . 2.2 mm -52.34 -30.08 13.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.287 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 18.9 t-20 -68.39 -37.74 80.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 109.289 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 7.2 tpp180 -65.33 -25.45 67.61 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 0.0 110.287 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.532 ' CG2' ' N ' ' A' ' 21' ' ' VAL . 0.7 OUTLIER -72.81 -73.93 0.19 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 110.364 -179.945 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . 0.532 ' N ' ' CG2' ' A' ' 20' ' ' THR . 7.5 t -45.23 -25.0 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 109.337 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.443 ' N ' ' C ' ' A' ' 20' ' ' THR . 0.3 OUTLIER -49.11 -46.15 17.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.323 179.98 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -141.42 43.87 1.75 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 109.598 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.429 ' HB2' ' O ' ' A' ' 20' ' ' THR . 2.0 mm-40 -151.57 -167.15 2.71 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 110.264 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.571 ' O ' ' C ' ' A' ' 26' ' ' TYR . 3.7 mm 69.2 88.7 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' TYR . . . . . 0.571 ' C ' ' O ' ' A' ' 25' ' ' ILE . 84.9 t80 -21.94 -56.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 110.978 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.407 ' N ' ' O ' ' A' ' 25' ' ' ILE . 1.2 t30 -102.43 138.51 39.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 109.293 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -82.28 48.43 1.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.312 179.936 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.425 ' C ' ' N ' ' A' ' 31' ' ' LYS . 0.7 OUTLIER -87.8 -67.02 0.85 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 110.373 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' VAL . . . . . 0.643 ' HB ' ' CE1' ' A' ' 66' ' ' PHE . 1.7 m -48.98 -22.31 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.15 . . . . 0.0 109.346 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . 0.425 ' N ' ' C ' ' A' ' 29' ' ' THR . 0.1 OUTLIER -41.28 -27.87 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.33 -179.998 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' THR . . . . . 0.491 ' CG2' HG21 ' A' ' 62' ' ' VAL . 6.1 t -73.36 -55.03 6.94 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.447 1.092 . . . . 0.0 110.366 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . 0.404 ' N ' ' CG2' ' A' ' 32' ' ' THR . . . -42.99 147.95 0.69 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.507 1.129 . . . . 0.0 110.986 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.494 ' O ' ' O ' ' A' ' 35' ' ' VAL . 30.1 t-80 -152.16 16.41 0.64 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 0.761 . . . . 0.0 109.617 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.494 ' O ' ' O ' ' A' ' 34' ' ' HIS . 69.6 t 58.34 127.78 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 109.308 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' THR . . . . . 0.654 ' O ' ' CB ' ' A' ' 37' ' ' HIS . 14.6 t -102.07 47.05 0.91 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.137 . . . . 0.0 110.414 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' HIS . . . . . 0.654 ' CB ' ' O ' ' A' ' 36' ' ' THR . 2.8 t-160 101.41 83.6 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 109.587 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.459 ' HB ' ' CG1' ' A' ' 35' ' ' VAL . 2.5 p -72.03 140.24 18.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 0.0 109.331 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.28 98.22 8.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.332 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.5 mm? -65.91 138.98 58.22 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.441 1.088 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 38.5 m -151.22 134.14 15.81 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.134 . . . . 0.0 110.021 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . 0.577 ' O ' ' CB ' ' A' ' 43' ' ' ASP . 1.0 OUTLIER 67.09 11.25 8.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.286 179.963 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . 0.577 ' CB ' ' O ' ' A' ' 42' ' ' ASP . 19.8 t0 88.2 -49.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.132 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.5 ' O ' ' N ' ' A' ' 46' ' ' HIS . 0.0 OUTLIER -153.31 -39.71 0.1 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.324 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.458 ' CB ' ' HB3' ' A' ' 42' ' ' ASP . 0.4 OUTLIER -36.24 -32.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 109.288 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . 0.5 ' N ' ' O ' ' A' ' 44' ' ' LEU . 69.3 m-70 -133.4 116.54 16.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.107 . . . . 0.0 109.599 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 42.1 t -131.25 95.23 2.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.291 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.493 ' CG2' ' CG2' ' A' ' 92' ' ' VAL . 49.4 m -86.82 103.08 14.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.494 1.121 . . . . 0.0 110.357 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.474 ' HB ' ' CG2' ' A' ' 35' ' ' VAL . 4.1 m -95.44 131.23 42.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.31 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 50' ' ' TYR . . . . . 0.533 ' CE2' HG11 ' A' ' 92' ' ' VAL . 7.7 m-85 -107.2 65.86 0.66 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 111.019 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.603 ' CD1' ' CD1' ' A' ' 66' ' ' PHE . 4.6 mt -32.58 -74.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 52' ' ' ASP . . . . . 0.604 ' O ' ' C ' ' A' ' 53' ' ' CYS . 0.6 OUTLIER 66.57 4.47 3.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.338 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.604 ' C ' ' O ' ' A' ' 52' ' ' ASP . 34.3 t 25.2 -103.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 108.289 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . 0.564 ' O ' ' CB ' ' A' ' 55' ' ' ASN . 3.2 m-85 -137.72 73.33 1.44 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 110.989 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . 0.564 ' CB ' ' O ' ' A' ' 54' ' ' TYR . 9.6 t30 87.77 8.99 0.16 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 109.297 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . 0.446 ' NH2' ' O ' ' A' ' 93' ' ' LYS . 0.1 OUTLIER 67.11 16.8 10.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.328 -179.985 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.56 -13.64 61.06 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.525 1.141 . . . . 0.0 110.308 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -133.94 5.69 3.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.312 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 59' ' ' ILE . . . . . 0.486 ' CG2' ' N ' ' A' ' 60' ' ' ASP . 1.1 tp -49.22 -53.01 9.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 60' ' ' ASP . . . . . 0.486 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 17.2 t70 -39.9 -37.94 0.63 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.568 1.167 . . . . 0.0 109.271 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 2.7 mmt180 -81.63 -49.34 10.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 110.273 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.491 HG21 ' CG2' ' A' ' 32' ' ' THR . 16.3 t -60.11 -64.55 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.145 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 63' ' ' VAL . . . . . 0.474 ' N ' ' O ' ' A' ' 59' ' ' ILE . 42.0 t -51.68 -44.32 35.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -57.12 -38.44 85.88 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.485 1.116 . . . . 0.0 110.993 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -77.06 -38.56 52.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 0.764 . . . . 0.0 109.301 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 66' ' ' PHE . . . . . 0.643 ' CE1' ' HB ' ' A' ' 30' ' ' VAL . 1.3 m-85 -55.95 -25.07 41.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 110.972 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 22.8 t-20 -65.37 -44.93 86.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.348 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 68' ' ' GLN . . . . . 0.43 ' HG3' ' N ' ' A' ' 69' ' ' ALA . 6.2 pt20 -76.62 -26.15 54.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 110.268 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . 0.589 ' CB ' ' CZ ' ' A' ' 73' ' ' PHE . . . -80.51 -11.08 59.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 109.266 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 2.0 pttp -46.64 -24.77 0.59 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 109.257 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.422 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -72.37 -60.21 4.18 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.547 1.154 . . . . 0.0 110.97 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . 0.47 HG23 ' CD1' ' A' ' 25' ' ' ILE . 23.6 m -56.87 -44.66 82.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.533 0.784 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 73' ' ' PHE . . . . . 0.628 ' CE2' ' CD2' ' A' ' 66' ' ' PHE . 20.8 m-30 -55.88 -51.59 67.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 111.011 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 33.2 p -60.03 -35.23 74.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 110.004 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 75' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -55.88 -44.75 78.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.294 -179.941 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 76' ' ' VAL . . . . . 0.461 ' CG1' ' HB3' ' A' ' 16' ' ' LEU . 47.6 t -48.78 -47.93 15.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.148 . . . . 0.0 109.322 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . 0.488 HD22 ' CG2' ' A' ' 87' ' ' VAL . 0.2 OUTLIER -71.82 -34.08 69.04 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.572 1.17 . . . . 0.0 109.297 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . 0.533 ' O ' ' O ' ' A' ' 81' ' ' LEU . . . -43.59 -37.96 2.77 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.52 1.138 . . . . 0.0 109.301 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . 0.408 ' C ' ' O ' ' A' ' 78' ' ' ALA . 0.1 OUTLIER -39.08 -29.62 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 109.536 -179.944 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . 0.463 ' N ' ' O ' ' A' ' 78' ' ' ALA . 76.6 m-20 -110.57 -66.88 1.03 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.319 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.64 ' O ' ' CB ' ' A' ' 82' ' ' TYR . 3.4 mm? -86.79 -170.79 3.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 109.266 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 82' ' ' TYR . . . . . 0.64 ' CB ' ' O ' ' A' ' 81' ' ' LEU . 0.4 OUTLIER 152.19 -48.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.145 . . . . 0.0 110.981 179.974 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . 0.576 HD21 ' N ' ' A' ' 83' ' ' LEU . 0.0 OUTLIER -70.11 -111.19 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . 0.643 ' O ' ' HB2' ' A' ' 85' ' ' LYS . . . -45.02 -20.01 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . 0.659 ' O ' ' CB ' ' A' ' 86' ' ' ALA . 0.8 OUTLIER 90.55 -134.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.32 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 86' ' ' ALA . . . . . 0.659 ' CB ' ' O ' ' A' ' 85' ' ' LYS . . . 96.43 33.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.431 1.082 . . . . 0.0 109.309 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.488 ' CG2' HD22 ' A' ' 77' ' ' LEU . 10.7 p -170.94 157.09 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.469 1.106 . . . . 0.0 109.307 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . 0.437 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 3.1 mt-30 165.39 126.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 110.323 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.404 ' CG2' HG12 ' A' ' 49' ' ' VAL . 85.9 mt -74.57 135.22 27.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.124 . . . . 0.0 109.284 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 33.6 t60 -114.76 136.07 53.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.587 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 91' ' ' PHE . . . . . 0.573 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.4 p90 -89.72 150.26 22.39 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.532 1.145 . . . . 0.0 111.026 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 92' ' ' VAL . . . . . 0.533 HG11 ' CE2' ' A' ' 50' ' ' TYR . 5.1 t -143.63 145.43 22.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.311 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . 0.446 ' O ' ' NH2' ' A' ' 56' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.14 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.247 -0.279 . . . . 0.0 110.247 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 9.9 ttt180 -70.66 -69.88 0.34 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.324 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.413 ' HG ' ' N ' ' A' ' 10' ' ' GLU . 0.6 OUTLIER -59.86 -50.51 73.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.149 . . . . 0.0 109.274 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.424 ' HA ' ' CD1' ' A' ' 13' ' ' ILE . 0.2 OUTLIER -46.5 -51.18 15.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.328 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 6.0 m-20 -58.28 -52.07 67.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.27 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -47.87 -36.91 12.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.127 . . . . 0.0 109.339 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.424 ' CD1' ' HA ' ' A' ' 10' ' ' GLU . 6.5 mt -71.2 -50.54 40.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.441 HD11 ' N ' ' A' ' 14' ' ' ILE . 1.7 mp -50.6 -53.77 11.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 109.296 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 37.7 ttp180 -61.75 -28.31 69.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.413 ' HG ' ' CG1' ' A' ' 76' ' ' VAL . 1.8 tp -57.03 -63.44 1.21 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 1.13 . . . . 0.0 109.346 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.59 HD12 ' CD1' ' A' ' 73' ' ' PHE . 1.6 mm -48.53 -40.95 11.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.269 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -53.08 -52.03 59.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 109.316 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -48.55 -43.11 35.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.548 1.155 . . . . 0.0 110.306 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.523 ' O ' ' N ' ' A' ' 24' ' ' GLU . 0.4 OUTLIER -69.5 -31.07 69.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 110.444 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . 0.549 ' HA ' ' CG1' ' A' ' 25' ' ' ILE . 72.0 t -71.88 -40.71 68.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 109.33 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -79.21 -29.81 13.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.242 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 18.8 t60 -94.29 -5.15 47.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 109.603 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.533 ' O ' ' O ' ' A' ' 21' ' ' VAL . 0.0 OUTLIER -153.34 -152.64 0.43 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 110.259 -179.967 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.549 ' CG1' ' HA ' ' A' ' 21' ' ' VAL . 42.7 mm 63.33 63.38 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 109.291 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' TYR . . . . . 0.476 ' O ' ' N ' ' A' ' 28' ' ' GLU . 1.6 m-85 -34.55 -79.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 110.998 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.591 ' O ' ' N ' ' A' ' 29' ' ' THR . 3.9 m120 -55.2 88.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.498 ' C ' ' O ' ' A' ' 27' ' ' ASN . 6.6 pt-20 -30.64 90.17 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 110.322 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.614 ' O ' ' CG2' ' A' ' 30' ' ' VAL . 28.6 m -159.91 162.86 34.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 110.371 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' VAL . . . . . 0.614 ' CG2' ' O ' ' A' ' 29' ' ' THR . 0.8 OUTLIER 81.75 -26.25 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.319 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . 0.476 ' N ' HG23 ' A' ' 30' ' ' VAL . 2.7 tttt -57.46 -28.31 63.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' THR . . . . . 0.478 ' CG2' HG22 ' A' ' 62' ' ' VAL . 10.1 t -77.1 -45.13 27.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.135 . . . . 0.0 110.403 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -63.6 109.54 2.82 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.492 1.12 . . . . 0.0 111.025 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 17.1 p80 -114.25 9.57 17.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 0.774 . . . . 0.0 109.629 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.443 HG12 ' N ' ' A' ' 38' ' ' VAL . 2.3 t 73.16 173.88 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.549 1.155 . . . . 0.0 109.324 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' THR . . . . . 0.555 ' CG2' ' CB ' ' A' ' 52' ' ' ASP . 19.2 p -114.74 -21.76 10.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.552 1.157 . . . . 0.0 110.372 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' HIS . . . . . 0.525 ' O ' ' O ' ' A' ' 38' ' ' VAL . 18.2 m-70 -160.61 -43.14 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.594 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.525 ' O ' ' O ' ' A' ' 37' ' ' HIS . 0.3 OUTLIER 55.95 122.64 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.974 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . 0.579 ' CG ' ' HB ' ' A' ' 48' ' ' THR . 0.0 OUTLIER -97.98 132.11 43.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.097 . . . . 0.0 109.294 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.479 ' CD1' HG23 ' A' ' 47' ' ' VAL . 1.6 mm? -114.89 120.67 40.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.272 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' SER . . . . . 0.448 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 0.3 OUTLIER -156.12 161.17 40.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 110.022 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . 0.606 ' OD2' ' CD2' ' A' ' 46' ' ' HIS . 3.4 t0 78.49 6.81 2.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . 0.52 ' O ' ' CB ' ' A' ' 44' ' ' LEU . 3.4 t0 81.76 39.09 0.06 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 109.286 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.52 ' CB ' ' O ' ' A' ' 43' ' ' ASP . 0.3 OUTLIER 89.27 -31.24 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.459 1.099 . . . . 0.0 109.314 -179.994 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 48.5 mt -45.75 -25.27 0.47 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.113 . . . . 0.0 109.327 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . 0.606 ' CD2' ' OD2' ' A' ' 42' ' ' ASP . 15.8 m-70 -126.97 106.28 9.19 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.117 . . . . 0.0 109.594 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' VAL . . . . . 0.479 HG23 ' CD1' ' A' ' 40' ' ' LEU . 6.2 t -127.26 108.77 19.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.292 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.579 ' HB ' ' CG ' ' A' ' 39' ' ' LYS . 2.8 m -101.53 102.41 13.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.362 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 21.2 m -91.23 116.51 32.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.289 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 50' ' ' TYR . . . . . 0.447 ' N ' ' HD1' ' A' ' 50' ' ' TYR . 2.7 m-30 -68.2 -39.01 82.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.467 1.105 . . . . 0.0 110.963 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.613 HD21 ' CZ ' ' A' ' 66' ' ' PHE . 40.9 mt 59.77 117.21 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.494 1.122 . . . . 0.0 109.323 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 52' ' ' ASP . . . . . 0.555 ' CB ' ' CG2' ' A' ' 36' ' ' THR . 0.1 OUTLIER -128.26 1.62 5.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.442 1.089 . . . . 0.0 109.31 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.464 ' SG ' ' CG2' ' A' ' 32' ' ' THR . 40.8 t 39.63 -106.07 0.05 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.137 . . . . 0.0 108.284 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . 0.447 ' N ' ' SG ' ' A' ' 53' ' ' CYS . 1.3 m-85 -106.23 -52.15 2.85 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 110.955 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -156.19 24.27 0.36 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 75.82 0.58 3.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 110.297 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 8.1 mt-10 -81.58 -15.16 55.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.326 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -118.25 -8.74 10.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.563 1.164 . . . . 0.0 110.279 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 59' ' ' ILE . . . . . 0.488 ' CG2' ' N ' ' A' ' 60' ' ' ASP . 1.2 tp -44.47 -52.1 1.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 109.332 179.921 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 60' ' ' ASP . . . . . 0.488 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 81.9 m-20 -38.61 -38.29 0.39 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.154 . . . . 0.0 109.255 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 8.2 mmm-85 -82.79 -42.03 18.4 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.135 . . . . 0.0 110.323 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.52 ' CG1' ' HA ' ' A' ' 30' ' ' VAL . 3.8 t -65.21 -62.67 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 63' ' ' VAL . . . . . 0.473 ' N ' ' O ' ' A' ' 59' ' ' ILE . 55.9 t -55.45 -37.29 44.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.443 1.089 . . . . 0.0 109.349 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -61.37 -39.51 97.36 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.486 1.116 . . . . 0.0 111.009 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 65' ' ' ALA . . . . . 0.537 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.18 -40.47 45.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 0.772 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 66' ' ' PHE . . . . . 0.627 ' CD1' ' CE2' ' A' ' 73' ' ' PHE . 1.6 m-85 -55.88 -24.88 39.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 110.994 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 19.3 t-20 -71.87 -46.85 56.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -74.24 -10.44 59.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 110.272 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . 0.64 ' CB ' ' CZ ' ' A' ' 73' ' ' PHE . . . -83.57 -77.54 0.25 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.466 1.104 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . 0.564 ' O ' ' C ' ' A' ' 71' ' ' GLY . 1.0 OUTLIER 33.34 -93.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 109.338 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.564 ' C ' ' O ' ' A' ' 70' ' ' LYS . . . -23.0 -52.97 0.02 OUTLIER Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.52 1.137 . . . . 0.0 110.981 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . 0.497 ' CG1' ' HG2' ' A' ' 24' ' ' GLU . 3.8 m -56.34 -65.15 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.535 0.786 . . . . 0.0 109.273 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 73' ' ' PHE . . . . . 0.64 ' CZ ' ' CB ' ' A' ' 69' ' ' ALA . 12.1 m-85 -48.06 -50.43 28.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.509 1.131 . . . . 0.0 110.978 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 79.6 p -61.04 -24.12 65.95 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 110.003 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 75' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -70.83 -36.91 73.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.445 1.091 . . . . 0.0 110.31 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 76' ' ' VAL . . . . . 0.413 ' CG1' ' HG ' ' A' ' 16' ' ' LEU . 73.8 t -54.44 -60.94 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 109.329 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . 0.466 ' CB ' HG22 ' A' ' 87' ' ' VAL . 0.7 OUTLIER -61.18 -30.19 70.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.452 1.095 . . . . 0.0 109.312 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . 0.463 ' HB1' ' CD2' ' A' ' 82' ' ' TYR . . . -49.49 -44.56 46.18 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.098 . . . . 0.0 109.265 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -42.67 -29.25 0.28 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.632 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 45.0 m-20 -103.03 -82.75 0.49 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 6.0 mt -92.51 124.79 36.81 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 82' ' ' TYR . . . . . 0.463 ' CD2' ' HB1' ' A' ' 78' ' ' ALA . 5.4 t80 -125.35 99.24 5.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.983 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . 0.412 HD23 ' N ' ' A' ' 85' ' ' LYS . 6.3 tt -163.26 156.87 19.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.327 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -50.5 -78.04 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . 0.412 ' N ' HD23 ' A' ' 83' ' ' LEU . 4.8 mmtp -83.19 71.14 10.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 86' ' ' ALA . . . . . 0.506 ' O ' ' CB ' ' A' ' 87' ' ' VAL . . . -165.42 81.14 0.33 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 1.146 . . . . 0.0 109.293 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.506 ' CB ' ' O ' ' A' ' 86' ' ' ALA . 0.4 OUTLIER 85.78 169.67 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.154 . . . . 0.0 109.303 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . 0.505 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 0.3 OUTLIER 160.37 -24.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 0.0 110.299 179.963 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.486 ' CD1' ' HB3' ' A' ' 73' ' ' PHE . 4.7 mt 68.91 118.27 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 2.2 t-160 -127.9 142.97 51.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.546 1.154 . . . . 0.0 109.609 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 91' ' ' PHE . . . . . 0.537 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.6 p90 -91.84 156.05 17.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 0.0 111.024 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 92' ' ' VAL . . . . . 0.534 ' O ' ' C ' ' A' ' 93' ' ' LYS . 60.0 t -154.77 79.1 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.472 1.108 . . . . 0.0 109.31 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . 0.534 ' C ' ' O ' ' A' ' 92' ' ' VAL . 6.1 ptpt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.299 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' GLU . . . . . 0.437 ' O ' ' CB ' ' A' ' 10' ' ' GLU . 2.9 mt-10 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.336 -0.246 . . . . 0.0 110.336 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 33.5 mtt180 42.0 -151.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 110.311 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.529 ' O ' ' CB ' ' A' ' 12' ' ' ASP . 0.4 OUTLIER -44.26 -40.62 5.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.302 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.437 ' CB ' ' O ' ' A' ' 7' ' ' GLU . 0.2 OUTLIER -42.08 -73.26 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 110.312 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 14.4 t-20 -46.04 -31.28 2.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 0.0 109.296 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' ASP . . . . . 0.529 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 0.8 OUTLIER -62.34 -50.27 72.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.519 1.137 . . . . 0.0 109.315 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.472 ' CD1' ' O ' ' A' ' 9' ' ' LEU . 4.1 mp -61.83 -35.93 70.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.279 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.422 ' N ' ' CD1' ' A' ' 14' ' ' ILE . 1.1 mp -63.36 -48.83 85.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.286 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 6.9 ttt180 -69.01 -16.93 63.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 110.296 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.424 ' CD1' ' CG1' ' A' ' 76' ' ' VAL . 0.5 OUTLIER -66.68 -68.62 0.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.264 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.539 HD13 ' CD1' ' A' ' 73' ' ' PHE . 1.8 mm -55.69 -26.92 20.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 109.304 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 6.2 t30 -68.12 -53.12 27.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 109.292 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.573 ' O ' HG13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -55.02 -22.22 14.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 110.273 180.0 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.495 ' CG2' ' N ' ' A' ' 21' ' ' VAL . 0.6 OUTLIER -78.56 -69.89 0.53 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.376 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . 0.495 ' N ' ' CG2' ' A' ' 20' ' ' THR . 98.2 t -33.53 -49.55 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.118 . . . . 0.0 109.307 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.573 HG13 ' O ' ' A' ' 19' ' ' ARG . 1.1 pp -53.74 107.19 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.3 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.551 ' CB ' ' O ' ' A' ' 22' ' ' ILE . 2.2 t-160 91.89 -16.56 0.16 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.6 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.472 ' N ' ' O ' ' A' ' 21' ' ' VAL . 1.0 OUTLIER -113.87 177.71 4.54 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.552 ' CD1' ' CB ' ' A' ' 69' ' ' ALA . 4.1 mm 74.46 85.18 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.472 1.107 . . . . 0.0 109.281 179.932 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -36.84 121.61 0.78 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 111.021 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.43 ' O ' ' C ' ' A' ' 28' ' ' GLU . 0.2 OUTLIER 61.82 95.14 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 109.335 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.43 ' C ' ' O ' ' A' ' 27' ' ' ASN . 1.0 OUTLIER -35.64 121.79 0.63 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 110.311 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.438 HG23 ' N ' ' A' ' 30' ' ' VAL . 0.9 OUTLIER -146.59 -69.69 0.25 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 110.384 -179.962 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' VAL . . . . . 0.612 ' HB ' ' CE1' ' A' ' 66' ' ' PHE . 2.4 m -60.0 -15.24 8.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.32 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -51.36 -19.69 1.43 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 109.288 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' THR . . . . . 0.51 ' OG1' ' CE1' ' A' ' 54' ' ' TYR . 9.6 t -82.3 -52.17 7.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 110.381 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . 0.424 ' N ' ' CG2' ' A' ' 32' ' ' THR . . . -57.3 147.59 34.96 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.566 1.166 . . . . 0.0 110.976 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 19.7 p-80 -138.28 11.92 2.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 0.776 . . . . 0.0 109.615 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.512 ' O ' ' CG2' ' A' ' 36' ' ' THR . 11.4 t 70.22 -58.71 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.111 . . . . 0.0 109.264 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' THR . . . . . 0.512 ' CG2' ' O ' ' A' ' 35' ' ' VAL . 1.0 OUTLIER 69.0 24.15 6.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.158 . . . . 0.0 110.415 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' HIS . . . . . 0.407 ' O ' ' O ' ' A' ' 38' ' ' VAL . 0.1 OUTLIER -161.98 -84.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 0.0 109.572 -179.973 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.489 ' CG2' HG11 ' A' ' 35' ' ' VAL . 1.0 OUTLIER 61.81 128.26 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.107 . . . . 0.0 109.302 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . 0.439 ' CB ' ' HB ' ' A' ' 48' ' ' THR . 0.0 OUTLIER -119.55 148.55 43.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.315 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.526 HD12 ' CD2' ' A' ' 44' ' ' LEU . 1.1 mm? -101.32 102.18 12.98 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.519 1.137 . . . . 0.0 109.351 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' SER . . . . . 0.782 ' O ' ' O ' ' A' ' 42' ' ' ASP . 57.8 m -87.29 106.82 18.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 110.05 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . 0.782 ' O ' ' O ' ' A' ' 41' ' ' SER . 4.7 m-20 18.12 110.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.092 . . . . 0.0 109.307 -179.914 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . 0.544 ' O ' ' N ' ' A' ' 45' ' ' LEU . 27.8 m-20 53.2 45.38 28.72 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.477 1.111 . . . . 0.0 109.268 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.526 ' CD2' HD12 ' A' ' 40' ' ' LEU . 0.0 OUTLIER 37.66 27.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 179.927 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.564 ' HB2' ' O ' ' A' ' 42' ' ' ASP . 0.9 OUTLIER -61.98 -12.63 19.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.117 . . . . 0.0 109.329 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . 0.539 ' HB2' ' CB ' ' A' ' 41' ' ' SER . 50.7 m-70 -159.43 94.24 1.16 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.617 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 62.9 t -79.36 104.24 7.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.547 ' CG2' ' CG2' ' A' ' 92' ' ' VAL . 61.6 m -78.91 94.29 5.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 0.0 110.434 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.45 ' CA ' HG13 ' A' ' 35' ' ' VAL . 28.2 m -88.63 115.61 28.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.271 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 50' ' ' TYR . . . . . 0.471 ' CE1' ' CG2' ' A' ' 48' ' ' THR . 11.3 m-85 -95.32 58.61 2.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 110.969 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.582 HD11 ' CE1' ' A' ' 66' ' ' PHE . 55.5 mt -40.49 124.24 1.95 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 109.304 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 52' ' ' ASP . . . . . 0.716 ' O ' ' C ' ' A' ' 53' ' ' CYS . 26.7 t70 -131.0 6.77 4.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.246 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.716 ' C ' ' O ' ' A' ' 52' ' ' ASP . 38.3 m 8.74 72.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.571 1.169 . . . . 0.0 108.338 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . 0.702 ' CD1' ' C ' ' A' ' 53' ' ' CYS . 0.1 OUTLIER 38.02 72.4 0.13 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.464 1.102 . . . . 0.0 110.988 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . 0.585 ' O ' ' CB ' ' A' ' 56' ' ' ARG . 1.8 t-20 86.0 -18.32 0.35 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . 0.585 ' CB ' ' O ' ' A' ' 55' ' ' ASN . 0.1 OUTLIER 90.96 21.95 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 110.343 -179.953 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 15.8 mt-10 -64.44 -17.94 64.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 110.311 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -127.34 0.14 6.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 110.291 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 59' ' ' ILE . . . . . 0.518 ' CG2' ' N ' ' A' ' 60' ' ' ASP . 0.2 OUTLIER -48.42 -53.13 6.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 0.0 109.342 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 60' ' ' ASP . . . . . 0.518 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.3 OUTLIER -38.43 -42.6 0.75 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 9.3 mmt85 -80.38 -42.55 22.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 110.295 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.568 ' CG2' ' SG ' ' A' ' 53' ' ' CYS . 23.5 t -64.82 -67.65 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 109.302 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 63' ' ' VAL . . . . . 0.506 ' N ' ' O ' ' A' ' 59' ' ' ILE . 11.1 t -44.54 -45.58 2.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 109.275 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -55.03 -42.65 81.77 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.514 1.134 . . . . 0.0 110.961 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -74.4 -37.73 63.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 0.772 . . . . 0.0 109.286 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 66' ' ' PHE . . . . . 0.612 ' CE1' ' HB ' ' A' ' 30' ' ' VAL . 1.9 m-85 -55.74 -24.49 35.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 110.989 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -68.43 -57.45 5.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.329 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 12.1 mt-30 -76.71 0.99 18.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 110.315 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . 0.552 ' CB ' ' CD1' ' A' ' 25' ' ' ILE . . . -108.22 -8.93 15.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.265 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -52.84 -19.33 2.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -75.59 -56.29 4.66 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.505 1.128 . . . . 0.0 110.986 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . 0.469 HG21 ' CD1' ' A' ' 25' ' ' ILE . 14.4 m -56.58 -42.74 76.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.504 0.767 . . . . 0.0 109.288 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 73' ' ' PHE . . . . . 0.539 ' CD1' HD13 ' A' ' 17' ' ' ILE . 19.7 m-30 -58.53 -49.39 77.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 110.983 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 74' ' ' SER . . . . . 0.4 ' CB ' ' HG2' ' A' ' 88' ' ' GLN . 64.1 p -61.6 -36.75 81.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 110.007 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 75' ' ' ARG . . . . . 0.418 ' HA ' ' HB2' ' A' ' 78' ' ' ALA . 1.8 ttt85 -58.46 -32.91 69.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.107 . . . . 0.0 110.293 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 76' ' ' VAL . . . . . 0.424 ' CG1' ' CD1' ' A' ' 16' ' ' LEU . 74.2 t -59.45 -68.77 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 109.28 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . 0.496 ' CB ' HG23 ' A' ' 87' ' ' VAL . 1.0 OUTLIER -53.07 -23.44 7.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 109.268 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . 0.465 ' O ' ' O ' ' A' ' 82' ' ' TYR . . . -65.93 -57.65 7.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 43.1 t-80 -71.78 -3.78 24.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.599 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -90.56 -68.63 0.77 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 0.0 109.302 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.434 ' O ' ' O ' ' A' ' 82' ' ' TYR . 60.2 mt -116.23 -114.46 0.33 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.281 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 82' ' ' TYR . . . . . 0.614 ' CD2' ' O ' ' A' ' 85' ' ' LYS . 0.4 OUTLIER -43.93 171.86 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 111.0 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -70.91 -36.17 72.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.337 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . 0.427 ' O ' ' O ' ' A' ' 87' ' ' VAL . . . -175.51 -45.51 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.315 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . 0.614 ' O ' ' CD2' ' A' ' 82' ' ' TYR . 3.0 mptp? -73.91 170.6 15.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 86' ' ' ALA . . . . . 0.48 ' O ' ' HB ' ' A' ' 87' ' ' VAL . . . 69.81 7.7 6.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.307 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.496 HG23 ' CB ' ' A' ' 77' ' ' LEU . 5.8 p 177.22 108.48 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 109.261 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . 0.409 ' O ' ' O ' ' A' ' 89' ' ' ILE . 1.4 mt-30 -137.36 22.98 2.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.277 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.483 ' CD1' HD11 ' A' ' 77' ' ' LEU . 0.2 OUTLIER 61.48 142.19 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.284 179.981 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 3.6 t60 -105.44 144.38 32.29 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.57 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 91' ' ' PHE . . . . . 0.572 ' CE2' ' HB3' ' A' ' 66' ' ' PHE . 0.3 OUTLIER -105.99 127.13 52.95 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 111.001 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 92' ' ' VAL . . . . . 0.547 ' CG2' ' CG2' ' A' ' 48' ' ' THR . 5.1 t -139.2 149.56 23.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 109.279 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 1.8 mttt . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.277 -179.984 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' GLU . . . . . 0.55 ' HG2' ' N ' ' A' ' 8' ' ' ARG . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.273 -0.269 . . . . 0.0 110.273 . . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.55 ' N ' ' HG2' ' A' ' 7' ' ' GLU . 3.1 mtp180 45.73 -173.47 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 110.309 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.537 ' O ' ' CD1' ' A' ' 13' ' ' ILE . 0.3 OUTLIER -58.29 -24.41 59.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.326 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -53.05 -62.51 1.61 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 110.279 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . 0.477 ' CB ' ' HG3' ' A' ' 7' ' ' GLU . 0.9 OUTLIER -59.7 -29.76 68.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 -180.0 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 5.5 t0 -61.38 -48.84 79.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.537 ' CD1' ' O ' ' A' ' 9' ' ' LEU . 2.7 mp -59.53 -58.03 8.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.8 mp -47.71 -46.97 11.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.309 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 18.4 ttp85 -65.07 -24.43 67.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.548 1.155 . . . . 0.0 110.325 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.471 ' HG ' ' CG1' ' A' ' 76' ' ' VAL . 2.7 tp -61.87 -59.71 4.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 0.0 109.323 179.943 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.531 HD13 ' CG ' ' A' ' 73' ' ' PHE . 2.1 mm -53.27 -37.86 29.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.116 . . . . 0.0 109.278 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 9.7 t-20 -62.68 -41.07 98.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.2 -39.35 66.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 110.299 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.506 ' O ' ' CG ' ' A' ' 24' ' ' GLU . 0.4 OUTLIER -77.24 -36.77 54.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 110.404 -179.984 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . 0.428 ' HA ' HG12 ' A' ' 25' ' ' ILE . 71.5 t -71.04 -4.81 4.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.547 1.154 . . . . 0.0 109.332 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 8.9 mm -47.01 -62.49 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.292 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 4.6 t60 -155.03 37.8 0.4 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.606 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.506 ' CG ' ' O ' ' A' ' 20' ' ' THR . 11.6 mm-40 -113.87 -16.66 12.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 110.279 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.567 HD12 ' CE1' ' A' ' 73' ' ' PHE . 6.9 mm -99.4 67.13 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' TYR . . . . . 0.577 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 11.6 m-85 -35.87 143.83 0.06 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 111.028 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.577 ' CB ' ' O ' ' A' ' 26' ' ' TYR . 25.9 t30 88.73 -19.78 0.19 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 109.304 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.476 ' O ' ' O ' ' A' ' 27' ' ' ASN . 1.2 tt0 47.89 103.08 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 110.287 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.552 ' O ' ' CG2' ' A' ' 32' ' ' THR . 0.9 OUTLIER -146.12 -74.47 0.22 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.142 . . . . 0.0 110.379 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' VAL . . . . . 0.666 ' HB ' ' CE1' ' A' ' 66' ' ' PHE . 10.3 m -39.39 -29.83 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.289 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . 0.467 ' N ' ' C ' ' A' ' 29' ' ' THR . 1.1 tttt -50.68 -21.56 1.66 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 109.279 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' THR . . . . . 0.552 ' CG2' ' O ' ' A' ' 29' ' ' THR . 3.3 t -81.16 -34.13 32.64 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.112 . . . . 0.0 110.436 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . 0.511 ' O ' ' CB ' ' A' ' 34' ' ' HIS . . . -33.79 -86.4 0.01 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.493 1.12 . . . . 0.0 110.986 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.691 ' O ' ' C ' ' A' ' 35' ' ' VAL . 0.4 OUTLIER 88.24 62.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 0.757 . . . . 0.0 109.602 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.691 ' C ' ' O ' ' A' ' 34' ' ' HIS . 65.2 t -11.68 -73.05 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.333 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' THR . . . . . 0.593 ' CG2' ' O ' ' A' ' 35' ' ' VAL . 11.1 t 56.2 28.68 13.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 110.403 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -168.94 -81.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.652 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.51 ' CG2' HG12 ' A' ' 35' ' ' VAL . 1.0 OUTLIER 64.02 146.88 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 0.0 109.278 179.935 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . 0.425 ' HA ' ' CE ' ' A' ' 39' ' ' LYS . 0.0 OUTLIER -127.47 86.79 2.53 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.473 ' CD1' ' O ' ' A' ' 43' ' ' ASP . 1.6 mm? -67.13 90.15 0.2 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.281 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' SER . . . . . 0.501 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 43.9 m -87.22 130.26 34.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 109.978 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . 0.501 ' CB ' ' O ' ' A' ' 41' ' ' SER . 2.0 t0 82.21 -68.85 0.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.284 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . 0.473 ' O ' ' CD1' ' A' ' 40' ' ' LEU . 0.5 OUTLIER -169.75 -49.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.492 ' CD1' HD21 ' A' ' 81' ' ' LEU . 0.4 OUTLIER -174.52 29.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.444 ' O ' ' HA ' ' A' ' 87' ' ' VAL . 5.3 mt -104.04 -30.32 10.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.12 . . . . 0.0 109.305 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . 0.48 ' CB ' ' HB2' ' A' ' 41' ' ' SER . 2.0 m-70 -126.06 88.41 2.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.606 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 54.9 t -100.12 109.0 23.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.45 1.094 . . . . 0.0 109.308 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.406 ' O ' ' HA ' ' A' ' 38' ' ' VAL . 1.1 m -97.99 100.35 11.68 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.123 . . . . 0.0 110.366 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.5 HG21 ' CE2' ' A' ' 66' ' ' PHE . 20.8 m -82.12 136.59 22.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 109.292 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 50' ' ' TYR . . . . . 0.634 ' O ' ' N ' ' A' ' 52' ' ' ASP . 4.2 m-85 -99.77 -4.6 30.26 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.55 1.156 . . . . 0.0 110.974 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.625 ' CD2' ' CZ ' ' A' ' 66' ' ' PHE . 1.1 mt 53.77 -78.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 52' ' ' ASP . . . . . 0.72 ' O ' ' C ' ' A' ' 53' ' ' CYS . 3.2 t70 78.85 6.04 2.3 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.318 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.72 ' C ' ' O ' ' A' ' 52' ' ' ASP . 13.3 t 9.18 -99.85 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.105 . . . . 0.0 108.266 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . 0.485 ' N ' ' SG ' ' A' ' 53' ' ' CYS . 2.4 m-85 -142.83 72.04 1.36 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.507 1.13 . . . . 0.0 110.998 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . 0.429 ' CB ' ' O ' ' A' ' 54' ' ' TYR . 1.1 t30 77.51 17.67 1.43 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 109.306 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . 0.44 ' HA ' ' HB ' ' A' ' 59' ' ' ILE . 0.0 OUTLIER 66.35 26.0 10.31 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.506 1.129 . . . . 0.0 110.277 179.964 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 -82.04 -24.71 35.18 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.459 1.099 . . . . 0.0 110.334 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.426 ' O ' ' N ' ' A' ' 61' ' ' ARG . 0.5 OUTLIER -123.25 2.25 9.16 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.522 1.139 . . . . 0.0 110.301 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 59' ' ' ILE . . . . . 0.484 ' CG2' ' N ' ' A' ' 60' ' ' ASP . 1.1 tp -43.16 -51.34 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.438 1.086 . . . . 0.0 109.266 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 60' ' ' ASP . . . . . 0.484 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.2 OUTLIER -40.05 -38.43 0.73 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.255 -179.957 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 61' ' ' ARG . . . . . 0.426 ' N ' ' O ' ' A' ' 58' ' ' GLN . 3.0 mmm180 -80.18 -42.46 23.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.441 1.088 . . . . 0.0 110.289 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.503 ' CG1' ' HA ' ' A' ' 30' ' ' VAL . 21.6 t -65.7 -65.3 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 63' ' ' VAL . . . . . 0.453 ' N ' ' O ' ' A' ' 59' ' ' ILE . 95.2 t -50.88 -38.94 18.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.313 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -61.97 -35.08 90.87 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.489 1.118 . . . . 0.0 111.058 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 65' ' ' ALA . . . . . 0.479 ' HB2' ' CG1' ' A' ' 30' ' ' VAL . . . -77.11 -42.76 36.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 0.749 . . . . 0.0 109.32 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 66' ' ' PHE . . . . . 0.666 ' CE1' ' HB ' ' A' ' 30' ' ' VAL . 3.7 m-85 -56.38 -23.49 38.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 110.946 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 53.7 t30 -76.86 41.5 0.28 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.287 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 68' ' ' GLN . . . . . 0.474 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 8.1 pt20 178.64 -29.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 110.357 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . 0.495 ' HB3' ' CD1' ' A' ' 25' ' ' ILE . . . -76.02 -19.79 58.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 3.0 pttp -47.99 -21.4 0.44 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 109.339 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.439 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -61.85 -51.81 54.66 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.523 1.139 . . . . 0.0 110.982 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . 0.424 HG21 ' N ' ' A' ' 73' ' ' PHE . 16.3 m -71.53 -40.78 72.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.51 0.771 . . . . 0.0 109.35 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 73' ' ' PHE . . . . . 0.567 ' CE1' HD12 ' A' ' 25' ' ' ILE . 17.8 m-30 -57.08 -56.73 17.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 111.018 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 74' ' ' SER . . . . . 0.496 ' O ' ' CB ' ' A' ' 78' ' ' ALA . 8.4 m -58.27 -28.95 65.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 0.0 110.034 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 75' ' ' ARG . . . . . . . . . . . . . 4.0 ttm180 -73.12 -25.84 61.0 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.089 . . . . 0.0 110.298 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 76' ' ' VAL . . . . . 0.471 ' CG1' ' HG ' ' A' ' 16' ' ' LEU . 84.1 t -65.25 -57.23 11.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . 0.548 ' CD2' HG21 ' A' ' 87' ' ' VAL . 0.4 OUTLIER -71.18 -43.15 68.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 109.292 -179.971 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . 0.496 ' CB ' ' O ' ' A' ' 74' ' ' SER . . . -53.03 -41.03 64.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 0.0 109.275 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . 0.415 ' C ' ' O ' ' A' ' 78' ' ' ALA . 20.2 t-160 -38.27 -31.02 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.639 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . 0.454 ' N ' ' O ' ' A' ' 78' ' ' ALA . 4.2 m-20 -119.76 -73.84 0.63 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.346 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.492 HD21 ' CD1' ' A' ' 44' ' ' LEU . 0.1 OUTLIER -38.0 -90.98 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.334 179.995 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 82' ' ' TYR . . . . . 0.47 ' O ' ' HB3' ' A' ' 83' ' ' LEU . 0.4 OUTLIER 71.27 -139.9 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.095 . . . . 0.0 111.003 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . 0.543 ' O ' ' C ' ' A' ' 84' ' ' ALA . 7.2 tt 71.32 165.06 0.29 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . 0.543 ' C ' ' O ' ' A' ' 83' ' ' LEU . . . -29.4 -68.16 0.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.51 -76.6 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 86' ' ' ALA . . . . . 0.456 ' O ' ' C ' ' A' ' 87' ' ' VAL . . . 62.84 94.61 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 109.288 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.548 HG21 ' CD2' ' A' ' 77' ' ' LEU . 0.2 OUTLIER -35.42 140.89 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 109.341 179.969 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . 0.453 ' HA ' ' CB ' ' A' ' 74' ' ' SER . 0.6 OUTLIER -125.88 -1.26 7.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 110.325 179.978 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.467 HD13 ' CD1' ' A' ' 17' ' ' ILE . 1.6 mt 60.64 129.89 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 20.6 t60 -117.01 124.39 49.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.588 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 91' ' ' PHE . . . . . . . . . . . . . 8.0 p90 -74.09 147.8 42.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.984 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 92' ' ' VAL . . . . . 0.473 ' CG1' ' N ' ' A' ' 93' ' ' LYS . 44.2 t -153.73 165.09 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.493 1.121 . . . . 0.0 109.283 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . 0.473 ' N ' ' CG1' ' A' ' 92' ' ' VAL . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.145 . . . . 0.0 109.331 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' GLU . . . . . 0.419 ' CD ' ' CG ' ' A' ' 11' ' ' ASN . 20.0 mt-10 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.31 -0.256 . . . . 0.0 110.31 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 65.18 -152.67 0.27 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.296 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.444 ' O ' ' CD1' ' A' ' 13' ' ' ILE . 0.6 OUTLIER -68.8 -34.17 75.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -46.58 -53.75 10.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 110.306 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . 0.468 ' O ' ' C ' ' A' ' 12' ' ' ASP . 2.7 t30 -66.17 -56.82 9.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.314 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' ASP . . . . . 0.468 ' C ' ' O ' ' A' ' 11' ' ' ASN . 0.6 OUTLIER -35.34 -39.8 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.421 1.075 . . . . 0.0 109.297 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.444 ' CD1' ' O ' ' A' ' 9' ' ' LEU . 4.9 mt -71.33 -56.47 10.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.446 ' N ' ' O ' ' A' ' 11' ' ' ASN . 1.7 mp -47.88 -55.16 2.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.296 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.2 ttm180 -61.34 -26.94 68.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 110.273 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.435 HD23 ' CG1' ' A' ' 76' ' ' VAL . 2.1 tp -58.17 -72.72 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.329 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.417 HD13 ' CD1' ' A' ' 73' ' ' PHE . 1.3 mm -46.93 -29.1 1.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 -65.27 -53.18 47.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.337 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.16 -26.55 11.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 110.29 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.514 ' O ' ' N ' ' A' ' 24' ' ' GLU . 0.6 OUTLIER -72.67 -70.45 0.35 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 110.387 179.965 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' VAL . . . . . 0.491 ' N ' ' CG2' ' A' ' 20' ' ' THR . 22.0 t -40.98 -26.77 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 0.0 109.281 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.457 ' N ' ' O ' ' A' ' 20' ' ' THR . 9.3 mm -68.38 -60.46 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.095 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -94.15 20.77 7.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.433 1.083 . . . . 0.0 109.61 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.514 ' N ' ' O ' ' A' ' 20' ' ' THR . 11.8 mp0 -153.06 -174.63 5.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 0.0 110.281 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.47 ' O ' ' ND2' ' A' ' 27' ' ' ASN . 1.9 mm 53.46 65.27 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' TYR . . . . . 0.508 ' O ' ' CG ' ' A' ' 27' ' ' ASN . 8.4 m-85 -62.79 93.44 0.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 111.007 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.522 ' ND2' ' N ' ' A' ' 27' ' ' ASN . 0.1 OUTLIER 155.11 0.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 109.332 -179.962 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.478 ' N ' HD21 ' A' ' 27' ' ' ASN . 15.8 pt-20 36.52 41.86 0.18 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 110.25 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.495 ' CG2' ' HG3' ' A' ' 61' ' ' ARG . 0.8 OUTLIER -85.75 -76.31 0.34 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.531 1.145 . . . . 0.0 110.389 -179.984 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' VAL . . . . . 0.722 ' HB ' ' CE2' ' A' ' 66' ' ' PHE . 2.9 m -46.0 -25.25 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . 0.429 ' N ' ' C ' ' A' ' 29' ' ' THR . 0.0 OUTLIER -54.71 -17.89 3.98 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.531 1.145 . . . . 0.0 109.252 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' THR . . . . . 0.473 HG21 ' CB ' ' A' ' 53' ' ' CYS . 8.5 t -75.09 -42.43 56.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.38 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . 0.51 ' O ' ' CB ' ' A' ' 34' ' ' HIS . . . -53.23 -84.97 0.02 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.478 1.112 . . . . 0.0 110.99 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.51 ' CB ' ' O ' ' A' ' 33' ' ' GLY . 4.1 t-80 88.6 4.22 0.23 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 0.753 . . . . 0.0 109.565 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.573 ' HA ' ' N ' ' A' ' 51' ' ' LEU . 7.1 t 67.24 -68.63 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.332 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' THR . . . . . 0.547 ' CG2' ' C ' ' A' ' 35' ' ' VAL . 0.7 OUTLIER 67.74 11.55 8.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 110.397 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -151.75 -80.9 0.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 109.605 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.525 ' CG2' HG13 ' A' ' 35' ' ' VAL . 0.5 OUTLIER 66.16 124.32 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.88 98.15 6.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.276 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -62.65 98.03 0.11 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' SER . . . . . 0.489 ' CB ' ' O ' ' A' ' 46' ' ' HIS . 2.5 t -87.15 125.4 34.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 110.011 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . 0.451 ' HB2' ' O ' ' A' ' 41' ' ' SER . 0.5 OUTLIER 66.48 -87.88 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 109.294 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . 0.458 ' O ' ' CB ' ' A' ' 44' ' ' LEU . 5.5 m-20 -167.61 61.39 0.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.458 ' CB ' ' O ' ' A' ' 43' ' ' ASP . 0.5 OUTLIER 85.23 -7.52 0.88 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.317 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.468 HD23 ' CA ' ' A' ' 86' ' ' ALA . 0.4 OUTLIER -58.69 -41.76 87.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 -179.958 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . 0.489 ' O ' ' CB ' ' A' ' 41' ' ' SER . 11.2 m-70 -142.63 91.1 2.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.595 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 24.8 t -85.45 94.59 4.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.451 ' CG2' HG22 ' A' ' 92' ' ' VAL . 16.4 m -79.28 99.08 6.92 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 0.0 110.381 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.486 ' CG2' HD23 ' A' ' 51' ' ' LEU . 35.8 m -86.38 128.24 39.63 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.097 . . . . 0.0 109.252 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 50' ' ' TYR . . . . . . . . . . . . . 5.7 m-85 -86.96 12.14 11.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 111.004 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 51' ' ' LEU . . . . . 0.681 ' CD2' ' CZ ' ' A' ' 66' ' ' PHE . 6.5 mt 40.76 -102.55 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.146 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 52' ' ' ASP . . . . . 0.444 ' O ' ' O ' ' A' ' 33' ' ' GLY . 0.3 OUTLIER 76.41 96.43 0.07 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 0.0 109.328 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.473 ' CB ' HG21 ' A' ' 32' ' ' THR . 23.0 p -82.25 174.45 11.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 108.286 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' TYR . . . . . 0.512 ' CD1' ' N ' ' A' ' 54' ' ' TYR . 0.0 OUTLIER -83.06 28.25 0.52 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.105 . . . . 0.0 110.959 -179.952 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . 0.506 ' OD1' ' CD1' ' A' ' 54' ' ' TYR . 31.0 m120 -164.22 -113.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.313 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 2.6 tpt180 178.28 -31.85 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 0.0 110.294 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.529 ' CG ' ' OE1' ' A' ' 58' ' ' GLN . 13.2 pt-20 -81.65 16.75 1.64 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 110.331 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.688 ' O ' ' HG2' ' A' ' 61' ' ' ARG . 0.0 OUTLIER -118.8 -39.04 3.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.509 1.13 . . . . 0.0 110.313 -179.958 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 59' ' ' ILE . . . . . 0.5 ' C ' ' O ' ' A' ' 58' ' ' GLN . 0.4 OUTLIER -31.78 -48.87 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 179.969 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 60' ' ' ASP . . . . . 0.435 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.8 OUTLIER -41.53 -45.92 3.39 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 1.113 . . . . 0.0 109.32 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 61' ' ' ARG . . . . . 0.688 ' HG2' ' O ' ' A' ' 58' ' ' GLN . 12.0 ptt180 -78.56 -29.59 46.37 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 110.276 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.499 ' CG1' ' HA ' ' A' ' 30' ' ' VAL . 14.5 t -69.99 -63.3 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.104 . . . . 0.0 109.335 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 63' ' ' VAL . . . . . 0.444 ' N ' ' O ' ' A' ' 59' ' ' ILE . 53.5 t -54.38 -40.28 47.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 109.3 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -67.4 -32.33 79.05 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.504 1.128 . . . . 0.0 111.054 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 65' ' ' ALA . . . . . 0.427 ' HB1' HG23 ' A' ' 29' ' ' THR . . . -77.22 -44.01 31.55 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 0.751 . . . . 0.0 109.336 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 66' ' ' PHE . . . . . 0.722 ' CE2' ' HB ' ' A' ' 30' ' ' VAL . 2.0 m-85 -56.19 -27.2 53.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 111.043 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -72.84 -41.71 64.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 11.6 mt-30 -76.65 -17.63 59.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.465 1.103 . . . . 0.0 110.278 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . 0.609 ' O ' ' N ' ' A' ' 71' ' ' GLY . . . -79.54 -77.84 0.17 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . 0.578 ' O ' ' C ' ' A' ' 71' ' ' GLY . 3.7 ttmt 33.71 -90.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.289 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.609 ' N ' ' O ' ' A' ' 69' ' ' ALA . . . -20.39 -55.33 0.01 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.46 1.1 . . . . 0.0 111.0 -179.955 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . 0.487 ' CG2' ' HB1' ' A' ' 69' ' ' ALA . 13.5 m -56.47 -64.16 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.509 0.77 . . . . 0.0 109.31 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 73' ' ' PHE . . . . . 0.566 ' CE2' ' HB3' ' A' ' 69' ' ' ALA . 15.1 m-30 -48.18 -52.6 20.12 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 111.021 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 8.7 t -56.34 -32.79 65.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 109.986 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 75' ' ' ARG . . . . . . . . . . . . . 1.3 ttp180 -60.98 -36.98 80.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.306 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 76' ' ' VAL . . . . . 0.435 ' CG1' HD23 ' A' ' 16' ' ' LEU . 94.7 t -54.53 -67.84 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . 0.458 ' CD1' HG13 ' A' ' 89' ' ' ILE . 0.6 OUTLIER -54.74 -25.05 25.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.346 179.989 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -58.94 -45.44 90.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.324 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -46.89 -27.85 1.39 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.536 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 66.6 m-20 -98.67 -85.11 0.39 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.517 1.136 . . . . 0.0 109.281 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.448 HD13 ' CG1' ' A' ' 87' ' ' VAL . 30.1 mt -93.5 -166.38 1.5 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 82' ' ' TYR . . . . . 0.521 ' O ' ' CB ' ' A' ' 83' ' ' LEU . 0.9 OUTLIER -165.85 168.49 15.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 111.04 179.951 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . 0.521 ' CB ' ' O ' ' A' ' 82' ' ' TYR . 0.1 OUTLIER 89.26 136.99 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 109.271 179.965 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . 0.417 ' N ' HD23 ' A' ' 83' ' ' LEU . . . -45.96 -69.27 0.14 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.288 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.23 68.46 0.5 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 86' ' ' ALA . . . . . 0.489 ' O ' ' CG1' ' A' ' 87' ' ' VAL . . . -168.21 -46.12 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.489 ' CG1' ' O ' ' A' ' 86' ' ' ALA . 30.8 m -157.47 139.03 5.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.281 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 29.8 tt0 -178.32 122.48 0.1 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 110.324 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.464 ' CD1' ' HB3' ' A' ' 73' ' ' PHE . 19.3 mt -74.68 125.62 34.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 109.314 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 8.7 t60 -100.98 136.75 40.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.613 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 91' ' ' PHE . . . . . 0.541 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.3 p90 -94.35 136.64 34.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 111.0 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 92' ' ' VAL . . . . . 0.517 ' CG1' ' N ' ' A' ' 93' ' ' LYS . 3.2 t -137.52 164.88 28.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.286 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . 0.517 ' N ' ' CG1' ' A' ' 92' ' ' VAL . 2.5 ptpt . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.278 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.448 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 18.2 pttp . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . 0.448 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 7.5 mt-10 -168.49 -75.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 110.321 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 49.09 -168.79 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 110.271 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.506 ' O ' ' CB ' ' A' ' 12' ' ' ASP . 0.4 OUTLIER -42.75 -42.8 3.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.562 1.163 . . . . 0.0 109.347 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 15.3 tt0 -40.79 -67.92 0.21 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 110.311 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 9.3 t30 -47.86 -34.14 8.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.298 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ASP . . . . . 0.506 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 1.0 OUTLIER -61.02 -47.73 85.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.293 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 3.2 mt -60.97 -41.46 89.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.547 1.154 . . . . 0.0 109.295 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.47 ' CG1' HG12 ' A' ' 38' ' ' VAL . 1.5 mp -60.62 -46.09 96.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.316 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 12.2 ttt180 -67.11 -24.69 65.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.327 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.473 HD21 ' CG1' ' A' ' 76' ' ' VAL . 0.2 OUTLIER -63.18 -62.08 1.94 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 109.301 179.963 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.529 HD11 ' CD1' ' A' ' 73' ' ' PHE . 1.4 mm -51.98 -34.36 17.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 46.7 t30 -63.91 -51.84 62.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.33 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -49.0 -30.36 5.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 0.0 110.283 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.474 ' CG2' ' N ' ' A' ' 21' ' ' VAL . 0.3 OUTLIER -74.28 -62.77 1.4 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.443 1.09 . . . . 0.0 110.4 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.474 ' N ' ' CG2' ' A' ' 20' ' ' THR . 77.6 t -38.57 -30.22 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 109.345 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.535 ' O ' ' CB ' ' A' ' 23' ' ' HIS . 46.6 mm -71.59 100.17 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 0.0 109.289 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.535 ' CB ' ' O ' ' A' ' 22' ' ' ILE . 0.8 OUTLIER 90.99 -7.59 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.591 180.0 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.405 ' HB2' ' O ' ' A' ' 20' ' ' THR . 58.6 mm-40 -116.74 179.63 3.96 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 110.279 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.464 ' CG1' ' HA ' ' A' ' 21' ' ' VAL . 4.7 mm 70.29 88.89 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 109.331 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 3.2 m-85 -37.8 122.05 0.95 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 111.008 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.427 ' O ' ' C ' ' A' ' 28' ' ' GLU . 15.2 t30 59.44 94.35 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.427 ' C ' ' O ' ' A' ' 27' ' ' ASN . 1.5 tm-20 -35.96 121.53 0.66 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 110.318 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.505 ' O ' ' CG2' ' A' ' 32' ' ' THR . 0.9 OUTLIER -146.51 -67.8 0.27 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 110.398 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' VAL . . . . . 0.616 ' HB ' ' CE1' ' A' ' 66' ' ' PHE . 16.4 m -54.33 -18.9 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.77 -15.98 14.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' THR . . . . . 0.505 ' CG2' ' O ' ' A' ' 29' ' ' THR . 10.1 t -93.93 -28.7 15.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.1 . . . . 0.0 110.388 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . 0.431 ' O ' ' CB ' ' A' ' 34' ' ' HIS . . . -37.15 -92.0 0.01 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.499 1.124 . . . . 0.0 111.009 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.431 ' CB ' ' O ' ' A' ' 33' ' ' GLY . 0.9 OUTLIER 82.32 85.98 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 0.775 . . . . 0.0 109.595 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.483 ' CG1' ' HB ' ' A' ' 38' ' ' VAL . 3.2 t -64.23 156.76 5.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.272 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.422 ' O ' ' OG1' ' A' ' 36' ' ' THR . 0.0 OUTLIER -132.4 8.02 4.25 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 110.393 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' HIS . . . . . 0.419 ' O ' ' O ' ' A' ' 38' ' ' VAL . 1.6 t-160 -145.53 -64.39 0.33 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.615 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.483 ' HB ' ' CG1' ' A' ' 35' ' ' VAL . 2.8 p 40.19 90.66 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.98 128.73 33.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.518 1.136 . . . . 0.0 109.287 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.447 ' CD1' ' O ' ' A' ' 43' ' ' ASP . 2.2 mm? -90.64 114.11 26.32 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' SER . . . . . 0.508 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 0.2 OUTLIER -87.44 109.01 19.27 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.543 1.152 . . . . 0.0 109.977 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.508 ' CB ' ' O ' ' A' ' 41' ' ' SER . 0.8 OUTLIER 82.12 -69.32 0.07 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 109.349 -179.962 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . 0.513 ' O ' ' CD2' ' A' ' 44' ' ' LEU . 3.4 t0 -169.84 -53.25 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.333 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.513 ' CD2' ' O ' ' A' ' 43' ' ' ASP . 1.8 mt -149.89 18.87 0.89 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 109.316 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.443 HD21 ' CA ' ' A' ' 86' ' ' ALA . 1.2 mt -75.57 -60.54 2.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.363 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.505 ' HB2' ' CB ' ' A' ' 41' ' ' SER . 9.4 m-70 -126.46 145.93 50.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 109.61 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' VAL . . . . . 0.43 ' O ' ' O ' ' A' ' 90' ' ' HIS . 3.8 t -132.29 97.43 2.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.102 . . . . 0.0 109.303 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.494 ' CG2' ' CG2' ' A' ' 92' ' ' VAL . 22.4 m -79.28 83.9 5.27 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 1.112 . . . . 0.0 110.379 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 34.5 m -78.99 111.22 15.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 0.0 109.265 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' TYR . . . . . . . . . . . . . 3.5 m-85 -67.09 -28.44 68.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 111.021 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.623 HD13 ' CE1' ' A' ' 66' ' ' PHE . 6.0 mt 63.22 137.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.445 1.091 . . . . 0.0 109.257 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 7.8 t0 -152.99 73.5 1.0 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.301 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 20.1 p -71.06 -148.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 108.326 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 1.5 m-85 -43.67 -64.65 0.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 111.003 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . 0.425 ' O ' ' CB ' ' A' ' 56' ' ' ARG . 4.4 t30 -167.51 35.02 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 0.0 109.338 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . 0.425 ' CB ' ' O ' ' A' ' 55' ' ' ASN . 0.4 OUTLIER 78.44 -0.51 2.53 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.51 1.131 . . . . 0.0 110.305 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -81.77 -12.62 58.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.461 1.1 . . . . 0.0 110.314 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -120.72 -5.91 9.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.314 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . 0.482 ' CG2' ' N ' ' A' ' 60' ' ' ASP . 0.6 OUTLIER -46.76 -52.69 3.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' ASP . . . . . 0.482 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 1.0 OUTLIER -40.69 -36.99 0.67 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.433 1.083 . . . . 0.0 109.328 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -80.95 -45.08 17.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 110.294 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.483 ' CG1' ' HA ' ' A' ' 30' ' ' VAL . 25.1 t -64.75 -64.88 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.493 1.121 . . . . 0.0 109.273 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' VAL . . . . . 0.474 ' N ' ' O ' ' A' ' 59' ' ' ILE . 56.0 t -48.57 -45.79 14.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -60.0 -30.08 69.34 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.467 1.104 . . . . 0.0 111.0 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . 0.491 ' HB1' ' CG1' ' A' ' 30' ' ' VAL . . . -77.13 -43.26 34.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 0.764 . . . . 0.0 109.314 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' PHE . . . . . 0.623 ' CE1' HD13 ' A' ' 51' ' ' LEU . 7.4 m-85 -56.04 -25.93 46.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.154 . . . . 0.0 111.04 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -60.53 -57.56 12.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.284 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 14.0 pt20 -76.65 -25.32 53.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.143 . . . . 0.0 110.296 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . 0.567 ' HB2' ' CZ ' ' A' ' 73' ' ' PHE . . . -80.15 -1.5 40.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.565 1.165 . . . . 0.0 109.316 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 29.4 tttt -63.18 -12.64 29.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.278 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -80.02 -60.39 2.43 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.515 1.134 . . . . 0.0 111.048 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . 0.456 HG23 ' O ' ' A' ' 69' ' ' ALA . 18.2 m -56.63 -48.07 81.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.49 0.759 . . . . 0.0 109.286 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' PHE . . . . . 0.567 ' CZ ' ' HB2' ' A' ' 69' ' ' ALA . 20.0 m-30 -52.56 -57.39 10.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 110.993 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 5.6 m -54.86 -30.25 57.37 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.997 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -66.73 -33.88 76.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.141 . . . . 0.0 110.305 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' VAL . . . . . 0.473 ' CG1' HD21 ' A' ' 16' ' ' LEU . 97.6 t -52.35 -63.83 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.15 . . . . 0.0 109.314 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . 0.48 ' HB2' ' CG2' ' A' ' 87' ' ' VAL . 0.2 OUTLIER -60.04 -24.35 64.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.285 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . 0.451 ' O ' ' O ' ' A' ' 81' ' ' LEU . . . -66.36 -36.44 82.89 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 30.7 t60 -49.64 -21.98 1.19 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.446 1.091 . . . . 0.0 109.569 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 62.0 m-80 -102.32 -79.1 0.53 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 109.297 -179.934 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.451 ' O ' ' O ' ' A' ' 78' ' ' ALA . 0.0 OUTLIER -76.9 -163.52 0.35 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 179.946 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.488 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 11.0 p90 -173.74 71.17 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 111.005 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . 0.475 ' CD2' ' N ' ' A' ' 84' ' ' ALA . 5.5 tt -163.79 143.53 8.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.135 . . . . 0.0 109.29 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . 0.475 ' N ' ' CD2' ' A' ' 83' ' ' LEU . . . -53.48 -70.08 0.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . 0.403 ' N ' HD23 ' A' ' 83' ' ' LEU . 13.4 mmtt -80.95 72.0 7.93 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.545 1.153 . . . . 0.0 109.327 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' ALA . . . . . 0.443 ' CA ' HD21 ' A' ' 45' ' ' LEU . . . -159.53 -43.96 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.537 ' O ' ' CB ' ' A' ' 88' ' ' GLN . 1.0 OUTLIER -141.31 155.38 20.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.086 . . . . 0.0 109.301 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . 0.537 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 3.7 mt-30 158.25 142.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 110.286 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.475 ' CD1' ' HB3' ' A' ' 73' ' ' PHE . 54.9 mt -98.96 147.76 6.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.148 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . 0.43 ' O ' ' O ' ' A' ' 47' ' ' VAL . 3.3 t-160 -126.25 128.8 47.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.601 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.567 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.0 OUTLIER -79.8 135.38 36.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 110.959 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . 0.494 ' CG2' ' CG2' ' A' ' 48' ' ' THR . 6.0 t -139.77 152.87 22.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -119.94 -48.42 2.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 109.34 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 94' ' ' ASP . . . . . . . . . . . . . 6.6 t70 -167.73 67.47 0.08 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.54 1.15 . . . . 0.0 109.244 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.507 ' O ' ' CB ' ' A' ' 96' ' ' ALA . 0.0 OUTLIER 58.74 25.85 13.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 179.953 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . 0.507 ' CB ' ' O ' ' A' ' 95' ' ' LYS . . . 84.43 -46.37 0.09 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 109.296 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . 0.459 ' O ' ' CB ' ' A' ' 98' ' ' ASP . 1.3 pt -156.83 -44.59 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 109.271 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . 0.459 ' CB ' ' O ' ' A' ' 97' ' ' ILE . 10.9 t70 79.36 27.03 0.39 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 109.345 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 7.5 t-20 -162.09 -151.87 0.22 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -115.8 -64.17 1.35 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 111.012 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.513 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . 0.513 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 9.6 mt-10 -166.96 94.09 0.47 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.266 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.473 ' CG ' ' H ' ' A' ' 9' ' ' LEU . 0.0 OUTLIER -61.86 -104.54 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 110.317 179.979 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.497 ' O ' ' CB ' ' A' ' 12' ' ' ASP . 0.4 OUTLIER -45.71 -47.11 15.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.42 ' N ' ' HG ' ' A' ' 9' ' ' LEU . 1.1 mp0 -37.71 -68.41 0.15 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 110.326 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . 0.403 ' ND2' ' O ' ' A' ' 7' ' ' GLU . 53.8 m-20 -46.47 -37.99 8.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 109.338 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' ASP . . . . . 0.497 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 1.2 t70 -57.51 -50.58 72.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.1 . . . . 0.0 109.327 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.409 HD12 ' O ' ' A' ' 9' ' ' LEU . 2.9 mt -60.41 -35.14 60.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.321 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.433 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.1 mp -63.44 -45.71 97.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.495 1.122 . . . . 0.0 109.299 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 3.5 ttt180 -69.01 -22.67 64.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 110.276 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.418 HD13 ' CG1' ' A' ' 76' ' ' VAL . 3.5 mm? -65.67 -57.38 8.21 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.098 . . . . 0.0 109.318 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.474 HD13 ' CG ' ' A' ' 73' ' ' PHE . 1.9 mm -56.61 -33.68 40.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 4.1 t-20 -67.07 -43.34 82.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.268 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.02 -36.7 63.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 1.088 . . . . 0.0 110.309 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -77.39 -38.88 48.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.145 . . . . 0.0 110.355 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.498 ' HA ' ' CG1' ' A' ' 25' ' ' ILE . 92.3 t -68.56 -7.9 8.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 18.1 mm -47.23 -60.66 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 109.323 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 18.8 t-160 -150.35 27.51 0.75 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 109.6 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.515 ' CA ' ' OE1' ' A' ' 24' ' ' GLU . 0.1 OUTLIER -122.25 33.1 5.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.451 1.094 . . . . 0.0 110.266 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.514 ' CD1' ' HB1' ' A' ' 69' ' ' ALA . 25.2 mm -144.7 95.87 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.105 . . . . 0.0 109.279 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . 0.501 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 4.0 t80 -35.04 95.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.995 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.501 ' CB ' ' O ' ' A' ' 26' ' ' TYR . 5.4 t30 81.99 131.02 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.431 1.082 . . . . 0.0 109.317 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 20.4 mt-10 -67.88 61.61 0.07 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.31 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.516 ' O ' ' CG2' ' A' ' 32' ' ' THR . 1.1 m -87.76 -76.0 0.39 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 110.402 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' VAL . . . . . 0.642 ' HB ' ' CE1' ' A' ' 66' ' ' PHE . 3.9 m -51.38 -21.49 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 0.0 109.345 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 0.408 ' HB2' ' CG1' ' A' ' 21' ' ' VAL . 4.0 tttt -59.34 -15.73 18.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' THR . . . . . 0.516 ' CG2' ' O ' ' A' ' 29' ' ' THR . 9.0 t -93.42 -33.7 13.74 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.445 1.091 . . . . 0.0 110.444 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . 0.436 ' HA2' ' SG ' ' A' ' 53' ' ' CYS . . . -59.89 157.43 26.54 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.477 1.11 . . . . 0.0 111.031 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.543 ' O ' ' CB ' ' A' ' 52' ' ' ASP . 0.0 OUTLIER -156.5 114.62 3.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 0.78 . . . . 0.0 109.566 179.975 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.525 ' C ' ' CG2' ' A' ' 36' ' ' THR . 40.4 t -63.44 -62.74 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.525 ' CG2' ' C ' ' A' ' 35' ' ' VAL . 0.6 OUTLIER 64.97 9.49 5.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.097 . . . . 0.0 110.409 -179.984 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' HIS . . . . . . . . . . . . . 1.5 t-80 -161.02 43.42 0.17 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.639 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.501 ' N ' HG11 ' A' ' 35' ' ' VAL . 9.4 p -73.37 122.81 27.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.092 . . . . 0.0 109.375 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . 0.498 ' CE ' ' O ' ' A' ' 40' ' ' LEU . 0.0 OUTLIER -86.41 98.43 11.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.271 -179.949 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.505 ' CD2' ' CG2' ' A' ' 47' ' ' VAL . 0.3 OUTLIER -90.4 129.25 36.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 179.98 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' SER . . . . . 0.515 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 1.2 t -152.97 148.68 27.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.96 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.59 ' O ' ' CB ' ' A' ' 43' ' ' ASP . 9.3 t0 82.92 15.22 0.37 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 109.296 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . 0.59 ' CB ' ' O ' ' A' ' 42' ' ' ASP . 16.7 t0 89.45 -32.57 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.268 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.465 ' O ' ' C ' ' A' ' 45' ' ' LEU . 0.9 OUTLIER 168.67 -30.82 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 179.981 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.478 ' CD2' ' O ' ' A' ' 86' ' ' ALA . 0.1 OUTLIER -35.22 -38.17 0.09 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.299 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.416 ' N ' ' O ' ' A' ' 44' ' ' LEU . 31.7 m-70 -119.38 125.64 49.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 109.574 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' VAL . . . . . 0.505 ' CG2' ' CD2' ' A' ' 40' ' ' LEU . 76.2 t -137.06 98.73 1.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 109.319 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.618 ' CG2' ' CE1' ' A' ' 50' ' ' TYR . 1.1 m -85.15 112.07 20.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 110.435 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.433 ' O ' ' CG2' ' A' ' 49' ' ' VAL . 16.3 m -107.71 97.82 6.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.527 1.142 . . . . 0.0 109.318 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' TYR . . . . . 0.618 ' CE1' ' CG2' ' A' ' 48' ' ' THR . 43.8 m-85 -67.72 -28.44 67.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.992 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.574 HD22 ' CE1' ' A' ' 66' ' ' PHE . 5.5 mt 68.75 140.32 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . 0.543 ' CB ' ' O ' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -147.25 60.98 1.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.276 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.515 ' SG ' ' CG2' ' A' ' 62' ' ' VAL . 5.9 m -60.7 -160.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.469 1.106 . . . . 0.0 108.282 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . 0.606 ' CD1' ' OE1' ' A' ' 58' ' ' GLN . 1.3 m-85 -36.46 -68.66 0.13 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 110.954 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 63.2 t-20 -167.58 -43.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.444 1.09 . . . . 0.0 109.26 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -177.54 -36.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 110.327 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -62.8 -14.97 51.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 110.304 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.606 ' OE1' ' CD1' ' A' ' 54' ' ' TYR . 0.1 OUTLIER -110.53 -37.15 5.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 110.305 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . 0.505 ' CG2' ' N ' ' A' ' 60' ' ' ASP . 0.2 OUTLIER -42.19 -53.97 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 109.34 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' ASP . . . . . 0.505 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 30.4 m-20 -41.34 -38.96 1.3 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . 0.426 ' N ' ' O ' ' A' ' 58' ' ' GLN . 5.7 mmp_? -78.78 -47.01 17.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 110.333 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.515 ' CG2' ' SG ' ' A' ' 53' ' ' CYS . 13.1 t -64.59 -67.59 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.452 1.095 . . . . 0.0 109.31 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 63' ' ' VAL . . . . . 0.497 ' N ' ' O ' ' A' ' 59' ' ' ILE . 87.3 t -48.38 -41.25 10.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.232 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -59.89 -36.96 91.8 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.536 1.148 . . . . 0.0 111.032 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . 0.468 ' O ' ' CG ' ' A' ' 68' ' ' GLN . . . -77.07 -41.71 41.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 0.753 . . . . 0.0 109.315 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 66' ' ' PHE . . . . . 0.642 ' CE1' ' HB ' ' A' ' 30' ' ' VAL . 5.0 m-85 -56.1 -25.11 44.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 111.031 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . 0.417 ' O ' ' HB3' ' A' ' 68' ' ' GLN . 52.5 m-20 -77.75 43.81 0.43 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.156 . . . . 0.0 109.289 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . 0.468 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 10.9 pt20 176.04 -27.67 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 110.287 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . 0.59 ' HB1' ' CZ ' ' A' ' 73' ' ' PHE . . . -75.99 -24.06 55.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . 0.479 ' HA ' ' CD2' ' A' ' 73' ' ' PHE . 9.8 ttpt -44.68 -24.86 0.23 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.143 . . . . 0.0 109.349 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.442 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -59.83 -49.41 78.83 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.502 1.126 . . . . 0.0 110.989 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . 0.421 HG22 ' CD1' ' A' ' 73' ' ' PHE . 16.9 m -74.52 -39.56 47.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.492 0.76 . . . . 0.0 109.313 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 73' ' ' PHE . . . . . 0.59 ' CZ ' ' HB1' ' A' ' 69' ' ' ALA . 16.6 m-30 -55.35 -58.43 7.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 110.967 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 74' ' ' SER . . . . . 0.468 ' HA ' ' CD1' ' A' ' 77' ' ' LEU . 95.6 p -62.78 -29.51 70.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 109.989 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 75' ' ' ARG . . . . . 0.41 ' HA ' ' HB2' ' A' ' 78' ' ' ALA . 0.0 OUTLIER -69.02 -20.85 64.15 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.544 1.152 . . . . 0.0 110.335 179.99 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 76' ' ' VAL . . . . . 0.418 ' CG1' HD13 ' A' ' 16' ' ' LEU . 95.8 t -68.32 -61.92 1.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . 0.494 ' HB2' ' CG2' ' A' ' 87' ' ' VAL . 0.0 OUTLIER -62.24 -22.79 66.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.327 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . 0.429 ' C ' ' N ' ' A' ' 80' ' ' ASN . . . -66.71 -53.95 28.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.309 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -42.24 -28.35 0.19 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.139 . . . . 0.0 109.558 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . 0.429 ' N ' ' C ' ' A' ' 78' ' ' ALA . 0.5 OUTLIER -77.47 -54.36 6.52 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -118.65 -61.24 1.68 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.566 1.166 . . . . 0.0 109.275 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . . . . . . . . . 2.3 t80 56.88 112.36 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.458 1.099 . . . . 0.0 110.989 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . 0.518 ' HB3' ' CB ' ' A' ' 86' ' ' ALA . 6.8 tt -163.97 167.95 19.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.114 . . . . 0.0 109.334 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . 0.449 ' C ' ' O ' ' A' ' 83' ' ' LEU . . . -37.19 -39.33 0.25 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.145 . . . . 0.0 109.323 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -157.74 57.81 0.49 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 86' ' ' ALA . . . . . 0.518 ' CB ' ' HB3' ' A' ' 83' ' ' LEU . . . -90.82 -33.32 15.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.154 . . . . 0.0 109.307 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.494 ' CG2' ' HB2' ' A' ' 77' ' ' LEU . 33.1 m -155.8 171.38 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.293 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . 0.442 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 1.6 mt-30 164.51 112.08 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 110.301 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.482 ' CD1' ' HB3' ' A' ' 73' ' ' PHE . 90.4 mt -74.57 122.21 27.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 3.1 t-160 -99.13 128.8 45.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.596 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.531 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.6 p90 -80.32 138.0 36.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.12 . . . . 0.0 110.991 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . 0.562 ' CG1' ' CD2' ' A' ' 50' ' ' TYR . 7.7 t -139.02 164.39 25.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.574 1.171 . . . . 0.0 109.285 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . 0.504 ' N ' ' CG1' ' A' ' 92' ' ' VAL . 0.1 OUTLIER -150.12 -46.8 0.13 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 109.328 179.986 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 94' ' ' ASP . . . . . . . . . . . . . 15.2 t70 -167.35 57.64 0.08 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.255 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.42 15.76 8.69 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 0.0 109.319 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -80.74 -44.53 18.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 109.3 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . 0.512 ' CG2' ' O ' ' A' ' 97' ' ' ILE . 3.2 tt -85.53 49.35 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.319 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -78.79 44.33 0.54 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.327 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 99' ' ' ASN . . . . . 0.408 ' H ' ' C ' ' A' ' 97' ' ' ILE . 45.3 t30 -136.5 -44.24 0.61 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.571 1.169 . . . . 0.0 109.309 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -145.8 162.9 36.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 109.31 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 19.3 ttp . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 111.013 -179.982 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.494 ' O ' ' C ' ' A' ' 7' ' ' GLU . 1.7 ttpm? . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . 0.494 ' C ' ' O ' ' A' ' 6' ' ' LYS . 0.0 OUTLIER 31.53 40.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 110.259 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.463 ' N ' ' O ' ' A' ' 6' ' ' LYS . 22.4 mtt-85 38.63 -148.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 110.312 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.418 ' O ' ' C ' ' A' ' 10' ' ' GLU . 0.5 OUTLIER -51.96 -41.96 62.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.418 ' C ' ' O ' ' A' ' 9' ' ' LEU . 0.3 OUTLIER -37.84 -62.09 0.58 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.105 . . . . 0.0 110.27 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . 0.461 ' HB2' ' CB ' ' A' ' 7' ' ' GLU . 3.1 t-20 -56.32 -55.46 33.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.413 1.071 . . . . 0.0 109.322 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' ASP . . . . . 0.446 ' C ' ' O ' ' A' ' 11' ' ' ASN . 0.8 OUTLIER -36.97 -48.8 0.79 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.303 179.964 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.495 ' O ' ' CB ' ' A' ' 16' ' ' LEU . 3.5 mt -62.68 -51.49 71.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 109.304 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.436 HD11 ' N ' ' A' ' 14' ' ' ILE . 1.7 mp -49.97 -59.7 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.477 1.11 . . . . 0.0 109.288 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 5.9 ttp85 -60.68 -15.23 26.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 110.282 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.495 ' CB ' ' O ' ' A' ' 13' ' ' ILE . 6.4 tp -65.93 -66.88 0.49 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.316 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.567 HD12 ' CD1' ' A' ' 73' ' ' PHE . 2.1 mm -52.38 -31.55 15.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.261 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 5.1 m-20 -65.32 -52.62 52.73 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 0.0 109.247 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -47.35 -35.3 7.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 110.301 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.679 ' O ' ' HB2' ' A' ' 24' ' ' GLU . 0.4 OUTLIER -77.11 -57.55 3.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 110.391 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.483 ' HA ' ' CG1' ' A' ' 25' ' ' ILE . 77.4 t -35.98 -26.78 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 109.326 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.608 ' N ' ' O ' ' A' ' 20' ' ' THR . 33.0 mm -45.52 -94.55 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.173 . . . . 0.0 109.317 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.43 ' C ' ' OE1' ' A' ' 24' ' ' GLU . 1.2 t-80 -96.55 45.8 1.06 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.598 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.679 ' HB2' ' O ' ' A' ' 20' ' ' THR . 2.3 mp0 -131.53 -64.42 0.8 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.282 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.483 ' CG1' ' HA ' ' A' ' 21' ' ' VAL . 2.2 mm -74.65 63.12 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 109.28 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . 0.528 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 2.3 t80 -45.55 99.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 111.017 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.533 ' O ' ' CG ' ' A' ' 28' ' ' GLU . 3.7 m-20 153.79 -16.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.566 1.166 . . . . 0.0 109.307 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.533 ' CG ' ' O ' ' A' ' 27' ' ' ASN . 5.1 pt-20 50.24 32.69 6.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.133 . . . . 0.0 110.279 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.468 ' O ' HG22 ' A' ' 32' ' ' THR . 1.0 OUTLIER -81.27 -71.48 0.47 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 110.365 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' VAL . . . . . 0.625 ' HB ' ' CE1' ' A' ' 66' ' ' PHE . 2.5 m -57.2 -12.55 1.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.259 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 0.613 ' O ' ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -65.16 -5.9 7.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' THR . . . . . 0.468 HG22 ' O ' ' A' ' 29' ' ' THR . 12.1 t -98.28 -34.26 10.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 110.431 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . 0.548 ' O ' ' HB2' ' A' ' 34' ' ' HIS . . . -53.57 -108.47 0.01 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.487 1.117 . . . . 0.0 110.965 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.613 ' CE1' ' O ' ' A' ' 31' ' ' LYS . 24.5 m170 87.0 108.91 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 0.775 . . . . 0.0 109.57 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.481 ' CG2' ' HB ' ' A' ' 49' ' ' VAL . 42.5 t -60.29 152.66 5.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.09 . . . . 0.0 109.29 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.471 HG22 ' CB ' ' A' ' 52' ' ' ASP . 30.1 p -116.69 -2.7 11.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.116 . . . . 0.0 110.401 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -145.49 -64.07 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.604 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.437 ' N ' HG13 ' A' ' 35' ' ' VAL . 0.5 OUTLIER 72.03 121.01 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.25 99.38 9.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.285 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.7 mm? -70.34 160.21 32.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 109.329 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' SER . . . . . 0.477 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 1.1 m -153.47 125.27 7.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.996 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.477 ' CB ' ' O ' ' A' ' 41' ' ' SER . 0.6 OUTLIER 80.02 -72.05 0.07 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.347 -179.975 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 19.8 p-10 -169.97 -56.89 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 1.2 pp -156.06 19.5 0.37 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 4.6 mt -87.95 -60.12 2.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.331 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.415 ' HB2' ' CB ' ' A' ' 41' ' ' SER . 16.5 m-70 -103.22 115.27 30.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.58 1.175 . . . . 0.0 109.619 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 41.6 t -123.47 102.05 10.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.319 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.464 HG21 ' CG2' ' A' ' 92' ' ' VAL . 23.9 m -79.1 91.84 4.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.411 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.481 ' HB ' ' CG2' ' A' ' 35' ' ' VAL . 24.0 m -90.6 119.7 38.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.115 . . . . 0.0 109.274 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' TYR . . . . . 0.431 ' O ' ' CB ' ' A' ' 51' ' ' LEU . 4.4 m-85 -77.38 -34.2 55.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.53 1.144 . . . . 0.0 110.982 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.57 HD11 ' CE1' ' A' ' 66' ' ' PHE . 2.4 mt 82.8 -48.52 0.16 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.295 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . 0.471 ' CB ' HG22 ' A' ' 36' ' ' THR . 7.7 t70 45.59 61.23 2.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 109.289 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.5 ' SG ' ' CG1' ' A' ' 62' ' ' VAL . 1.8 m -84.94 79.93 9.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.46 1.1 . . . . 0.0 108.306 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . 0.459 ' O ' ' HB2' ' A' ' 55' ' ' ASN . 8.6 m-85 38.95 72.15 0.14 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.477 1.111 . . . . 0.0 111.015 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . 0.459 ' HB2' ' O ' ' A' ' 54' ' ' TYR . 0.7 OUTLIER 70.11 -84.27 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.309 -179.97 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . 0.516 ' CD ' ' O ' ' A' ' 56' ' ' ARG . 0.0 OUTLIER 178.58 35.64 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 0.0 110.27 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 12.3 mt-10 -81.94 -20.9 37.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 110.31 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -129.69 4.32 5.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.1 . . . . 0.0 110.303 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . 0.503 ' CG2' ' N ' ' A' ' 60' ' ' ASP . 0.3 OUTLIER -47.13 -53.13 3.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.131 . . . . 0.0 109.358 179.958 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' ASP . . . . . 0.503 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 12.8 t0 -43.18 -37.09 1.95 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 109.256 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 7.9 mmm180 -79.94 -48.14 13.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 110.328 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.5 ' CG1' ' SG ' ' A' ' 53' ' ' CYS . 4.8 t -63.51 -67.22 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.259 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 63' ' ' VAL . . . . . 0.483 ' N ' ' O ' ' A' ' 59' ' ' ILE . 91.0 t -47.96 -46.04 12.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.12 . . . . 0.0 109.341 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -59.2 -38.02 92.6 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.513 1.133 . . . . 0.0 110.961 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -76.97 -39.91 48.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 0.754 . . . . 0.0 109.331 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 66' ' ' PHE . . . . . 0.625 ' CE1' ' HB ' ' A' ' 30' ' ' VAL . 2.2 m-85 -56.02 -23.81 35.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.104 . . . . 0.0 110.987 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.1 t30 -61.61 -63.07 1.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 -72.79 -3.45 25.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.271 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . 0.624 ' HB1' ' CZ ' ' A' ' 73' ' ' PHE . . . -80.71 -29.92 36.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.14 . . . . 0.0 109.309 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . 0.497 ' O ' ' CB ' ' A' ' 74' ' ' SER . 6.8 mtpt -40.2 -27.75 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.468 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -67.45 -60.79 5.56 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.488 1.118 . . . . 0.0 110.996 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . 0.5 HG21 ' CD1' ' A' ' 73' ' ' PHE . 29.2 m -62.85 -48.09 89.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.507 0.769 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 73' ' ' PHE . . . . . 0.624 ' CZ ' ' HB1' ' A' ' 69' ' ' ALA . 19.2 m-30 -56.79 -59.25 5.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 0.0 111.005 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 74' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 70' ' ' LYS . 16.5 t -57.81 -24.47 57.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 110.027 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 75' ' ' ARG . . . . . . . . . . . . . 5.1 ttm180 -77.1 -30.0 55.12 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.471 1.107 . . . . 0.0 110.285 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 76' ' ' VAL . . . . . . . . . . . . . 72.0 t -57.06 -54.18 33.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.264 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . 0.451 ' HB2' ' CG2' ' A' ' 87' ' ' VAL . 0.4 OUTLIER -70.91 -31.02 67.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.311 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 80' ' ' ASN . . . -57.6 -40.29 78.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.545 1.153 . . . . 0.0 109.327 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . 0.409 ' C ' ' O ' ' A' ' 78' ' ' ALA . 3.3 t-80 -38.79 -30.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.117 . . . . 0.0 109.572 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . 0.449 ' N ' ' O ' ' A' ' 78' ' ' ALA . 25.3 m120 -104.25 -76.88 0.59 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 0.0 109.31 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.442 ' CD1' ' HB1' ' A' ' 86' ' ' ALA . 2.4 mm? -64.07 148.4 49.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.151 . . . . 0.0 109.336 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.486 ' CD2' ' O ' ' A' ' 82' ' ' TYR . 8.6 p90 -139.15 34.16 2.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 110.982 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . 0.457 ' C ' HD21 ' A' ' 83' ' ' LEU . 1.2 tt -112.52 159.73 18.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.286 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -45.26 -85.94 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . 0.446 ' N ' HD21 ' A' ' 83' ' ' LEU . 0.1 OUTLIER -83.08 52.18 2.12 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.463 1.102 . . . . 0.0 109.286 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 86' ' ' ALA . . . . . 0.442 ' HB1' ' CD1' ' A' ' 81' ' ' LEU . . . -90.79 -30.77 16.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 109.251 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.46 ' O ' ' CB ' ' A' ' 88' ' ' GLN . 2.0 m -150.3 169.47 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.148 . . . . 0.0 109.293 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . 0.46 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 0.0 OUTLIER 162.54 100.07 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.544 1.152 . . . . 0.0 110.336 179.989 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.445 ' CD1' ' HB3' ' A' ' 73' ' ' PHE . 58.4 mt -74.44 127.61 36.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.315 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 2.5 t-160 -93.34 137.03 33.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.61 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.551 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 0.8 OUTLIER -99.26 133.91 42.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 111.041 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . 0.464 ' CG2' HG21 ' A' ' 48' ' ' THR . 63.3 t -146.48 166.23 7.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.12 . . . . 0.0 109.262 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . 0.463 ' N ' ' CG1' ' A' ' 92' ' ' VAL . 0.0 OUTLIER -138.6 -46.6 0.5 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.108 . . . . 0.0 109.315 -179.962 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 94' ' ' ASP . . . . . . . . . . . . . 31.6 t70 -171.67 41.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.53 -24.89 67.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 109.246 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . 0.522 ' O ' ' CG2' ' A' ' 97' ' ' ILE . . . -81.13 12.57 3.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . 0.522 ' CG2' ' O ' ' A' ' 96' ' ' ALA . 10.0 tp 50.09 45.8 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 109.265 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 21.9 m-20 -83.1 43.06 0.84 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 109.329 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 99' ' ' ASN . . . . . 0.431 ' O ' ' CB ' ' A' ' 100' ' ' ALA . 1.3 t30 -163.13 -43.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.551 1.157 . . . . 0.0 109.306 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . 0.431 ' CB ' ' O ' ' A' ' 99' ' ' ASN . . . 80.37 158.8 0.16 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 109.284 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 48.3 ttm . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.461 1.101 . . . . 0.0 111.008 180.0 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.556 ' O ' ' CB ' ' A' ' 7' ' ' GLU . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . 0.556 ' CB ' ' O ' ' A' ' 6' ' ' LYS . 3.0 tt0 90.22 146.5 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 110.333 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 14.3 ttt85 -77.03 -67.1 0.74 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 110.332 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.468 ' O ' ' N ' ' A' ' 12' ' ' ASP . 0.5 OUTLIER -51.72 -59.76 3.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.138 . . . . 0.0 109.305 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.486 ' HA ' ' CD1' ' A' ' 13' ' ' ILE . 0.1 OUTLIER -43.92 -55.51 4.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 110.294 -179.997 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 23.0 t-20 -57.95 -28.77 64.61 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.471 1.107 . . . . 0.0 109.327 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' ASP . . . . . 0.468 ' N ' ' O ' ' A' ' 9' ' ' LEU . 0.3 OUTLIER -69.4 -36.38 76.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.101 . . . . 0.0 109.319 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.486 ' CD1' ' HA ' ' A' ' 10' ' ' GLU . 4.7 mt -71.09 -52.12 29.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.278 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.469 HD12 ' CG1' ' A' ' 38' ' ' VAL . 1.8 mp -57.01 -48.09 82.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 109.316 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 3.9 ttm180 -68.28 -20.86 64.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 110.334 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.414 HD23 ' CG1' ' A' ' 76' ' ' VAL . 1.1 tp -62.77 -56.05 21.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 109.277 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.475 HD13 ' CB ' ' A' ' 73' ' ' PHE . 0.8 OUTLIER -57.8 -41.66 80.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 109.286 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . 0.423 ' O ' ' N ' ' A' ' 20' ' ' THR . 1.1 t30 -57.2 -67.74 0.29 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 109.324 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.41 -27.21 0.08 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 110.28 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.52 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 0.6 OUTLIER -76.42 -63.84 1.24 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 110.364 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.487 ' CG1' ' HB ' ' A' ' 25' ' ' ILE . 96.0 t -43.77 -26.2 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.546 1.153 . . . . 0.0 109.298 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.568 HG21 ' CD2' ' A' ' 23' ' ' HIS . 59.2 mt -60.4 -77.81 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.309 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.568 ' CD2' HG21 ' A' ' 22' ' ' ILE . 43.1 m-70 -94.64 37.14 1.14 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 109.584 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.627 ' CG ' ' CG1' ' A' ' 72' ' ' VAL . 13.2 tp10 -141.7 -61.27 0.47 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 110.305 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.487 ' HB ' ' CG1' ' A' ' 21' ' ' VAL . 0.9 OUTLIER -103.33 34.06 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 109.267 -179.957 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . 0.564 ' O ' ' C ' ' A' ' 27' ' ' ASN . 0.1 OUTLIER -48.7 138.43 10.91 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.5 1.125 . . . . 0.0 111.006 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.564 ' C ' ' O ' ' A' ' 26' ' ' TYR . 24.9 t30 27.62 66.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.331 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.471 ' CB ' HG21 ' A' ' 25' ' ' ILE . 1.8 mm-40 -121.15 -74.57 0.61 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 110.287 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.523 ' CG2' ' HA ' ' A' ' 62' ' ' VAL . 0.7 OUTLIER -176.79 -66.1 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.148 . . . . 0.0 110.404 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' VAL . . . . . 0.651 ' HB ' ' CE1' ' A' ' 66' ' ' PHE . 6.9 m -44.76 -24.56 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 0.623 ' O ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -61.76 -0.78 0.5 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 109.315 179.984 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' THR . . . . . 0.528 ' H ' ' C ' ' A' ' 30' ' ' VAL . 8.9 t -107.83 -28.01 9.9 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.521 1.138 . . . . 0.0 110.387 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . 0.569 ' O ' ' CD2' ' A' ' 34' ' ' HIS . . . -73.68 -95.18 0.1 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.5 1.125 . . . . 0.0 110.983 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.623 ' CE1' ' O ' ' A' ' 31' ' ' LYS . 30.1 m-70 90.28 135.54 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 0.788 . . . . 0.0 109.58 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.581 ' C ' ' H ' ' A' ' 37' ' ' HIS . 99.6 t -59.26 -55.67 22.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.557 ' CG2' ' C ' ' A' ' 35' ' ' VAL . 1.0 OUTLIER 70.83 -21.28 0.2 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.402 -179.978 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' HIS . . . . . 0.581 ' H ' ' C ' ' A' ' 35' ' ' VAL . 6.2 t-80 -175.97 87.16 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.529 1.143 . . . . 0.0 109.577 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.485 ' N ' HG12 ' A' ' 35' ' ' VAL . 0.4 OUTLIER -74.52 143.44 13.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.449 1.093 . . . . 0.0 109.302 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.75 92.98 4.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 0.0 109.292 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.3 mm? -51.39 144.44 10.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.328 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' SER . . . . . 0.447 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 2.3 t -154.12 125.06 7.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.009 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.585 ' O ' ' CB ' ' A' ' 43' ' ' ASP . 11.8 t0 77.82 19.41 1.13 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 109.251 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . 0.585 ' CB ' ' O ' ' A' ' 42' ' ' ASP . 13.2 t0 89.55 -33.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.306 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' A' ' 46' ' ' HIS . 0.8 OUTLIER 171.01 -33.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.538 1.149 . . . . 0.0 109.253 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.407 ' C ' ' O ' ' A' ' 44' ' ' LEU . 1.4 mt -39.27 -30.68 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 109.285 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.44 ' N ' ' O ' ' A' ' 44' ' ' LEU . 13.2 m-70 -130.5 97.49 4.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.611 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 2.1 t -97.07 106.73 18.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.108 . . . . 0.0 109.295 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.478 ' CG2' ' CG2' ' A' ' 92' ' ' VAL . 18.5 m -79.52 98.11 6.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.364 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.442 HG22 ' CD2' ' A' ' 51' ' ' LEU . 16.2 m -87.93 129.18 39.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.316 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' TYR . . . . . 0.442 ' O ' ' C ' ' A' ' 51' ' ' LEU . 3.7 m-85 -100.24 65.0 1.21 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 111.038 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.591 HD13 ' CE1' ' A' ' 66' ' ' PHE . 0.8 OUTLIER -37.48 -34.88 0.11 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.315 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . 0.416 ' N ' ' C ' ' A' ' 50' ' ' TYR . 3.4 t0 40.64 60.9 1.78 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.331 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.483 ' HA ' ' HA2' ' A' ' 33' ' ' GLY . 4.0 p -54.52 -178.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.521 1.138 . . . . 0.0 108.347 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . 0.402 ' C ' ' O ' ' A' ' 53' ' ' CYS . 0.3 OUTLIER -37.42 -52.65 1.14 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 110.986 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 55.1 t-20 -154.95 -56.74 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 109.316 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.46 -37.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 110.316 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 3.6 pt-20 -66.23 -9.19 29.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 110.331 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 -102.21 -21.1 14.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 110.318 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . 0.503 ' CG2' ' N ' ' A' ' 60' ' ' ASP . 0.2 OUTLIER -47.34 -52.71 4.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.113 . . . . 0.0 109.299 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' ASP . . . . . 0.503 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 1.0 OUTLIER -40.73 -36.1 0.57 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 109.312 179.992 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . 0.41 ' C ' HG21 ' A' ' 29' ' ' THR . 3.8 mtt-85 -79.47 -52.9 7.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 110.325 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.523 ' HA ' ' CG2' ' A' ' 29' ' ' THR . 3.5 t -61.35 -65.86 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 109.278 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 63' ' ' VAL . . . . . 0.477 HG21 ' CG1' ' A' ' 59' ' ' ILE . 84.1 t -50.19 -44.15 22.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -62.6 -32.85 84.77 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.504 1.127 . . . . 0.0 110.992 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . 0.458 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.16 -42.49 37.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 0.787 . . . . 0.0 109.279 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 66' ' ' PHE . . . . . 0.651 ' CE1' ' HB ' ' A' ' 30' ' ' VAL . 4.5 m-85 -56.15 -26.08 48.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.13 . . . . 0.0 111.0 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 48.6 t-20 -61.73 -55.24 32.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 109.309 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -76.73 -12.07 59.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.553 1.158 . . . . 0.0 110.339 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . 0.498 ' HB1' ' CZ ' ' A' ' 73' ' ' PHE . . . -104.84 10.39 34.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . 0.42 ' O ' ' OG ' ' A' ' 74' ' ' SER . 0.1 OUTLIER -69.73 -7.45 39.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.436 1.085 . . . . 0.0 109.264 -179.976 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -78.33 -60.58 2.65 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.509 1.13 . . . . 0.0 111.007 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . 0.627 ' CG1' ' CG ' ' A' ' 24' ' ' GLU . 2.3 m -56.42 -59.68 2.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.496 0.762 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 73' ' ' PHE . . . . . 0.527 ' CE2' ' CD2' ' A' ' 66' ' ' PHE . 7.5 m-30 -47.69 -52.8 17.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 111.02 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 74' ' ' SER . . . . . 0.42 ' OG ' ' O ' ' A' ' 70' ' ' LYS . 89.9 p -58.44 -33.55 69.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.105 . . . . 0.0 109.995 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 75' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -61.49 -34.1 74.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.315 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 76' ' ' VAL . . . . . 0.414 ' CG1' HD23 ' A' ' 16' ' ' LEU . 66.7 t -49.11 -55.37 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 109.338 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . 0.433 ' CB ' HG23 ' A' ' 87' ' ' VAL . 0.2 OUTLIER -71.22 -35.74 71.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 0.0 109.245 -179.972 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -47.62 -45.91 28.1 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.565 1.165 . . . . 0.0 109.329 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 20.1 t-80 -47.38 -27.61 1.72 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.58 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -90.12 -62.6 1.43 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 0.0 109.332 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.442 ' HB2' ' CG1' ' A' ' 87' ' ' VAL . 2.3 mm? -89.82 -104.74 0.09 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.421 ' CD2' ' O ' ' A' ' 81' ' ' LEU . 0.2 OUTLIER 169.18 -59.97 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 111.029 -179.958 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -71.16 152.96 42.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.544 1.152 . . . . 0.0 109.301 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -80.21 -46.06 16.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.261 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . 0.479 ' C ' ' CD ' ' A' ' 85' ' ' LYS . 0.0 OUTLIER -60.63 -23.12 64.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.258 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 86' ' ' ALA . . . . . . . . . . . . . . . -83.5 -19.55 35.55 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.566 1.166 . . . . 0.0 109.281 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.442 ' CG1' ' HB2' ' A' ' 81' ' ' LEU . 6.2 p -177.14 142.02 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 44.7 tt0 -176.37 151.88 1.03 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 110.29 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.424 ' CG2' HG13 ' A' ' 49' ' ' VAL . 23.6 mt -79.43 118.25 26.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 109.289 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . 0.437 ' O ' ' CG2' ' A' ' 49' ' ' VAL . 3.1 t-160 -94.16 131.66 39.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 109.62 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.574 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.1 p90 -83.04 134.68 35.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 110.954 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . 0.478 ' CG2' ' CG2' ' A' ' 48' ' ' THR . 32.0 t -135.04 157.4 40.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.442 1.088 . . . . 0.0 109.307 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 1.5 pttt -148.98 -47.48 0.14 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 94' ' ' ASP . . . . . 0.474 ' O ' ' HB3' ' A' ' 95' ' ' LYS . 3.5 m-20 -74.69 -17.52 60.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.137 . . . . 0.0 109.27 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.474 ' HB3' ' O ' ' A' ' 94' ' ' ASP . 0.0 OUTLIER 71.77 -52.51 0.69 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.292 179.973 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -159.22 59.15 0.41 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.284 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 20.2 mt 63.3 26.52 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.563 1.165 . . . . 0.0 109.296 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 13.0 m-20 48.53 50.28 17.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 2.0 t30 -179.19 -71.94 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.485 1.115 . . . . 0.0 109.3 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -159.29 166.63 30.83 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.132 . . . . 0.0 109.288 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 39.2 ttp . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 111.045 -179.994 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.5 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 1.9 mtmp? . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . 0.5 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 4.0 mt-10 -167.24 50.19 0.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.44 1.088 . . . . 0.0 110.299 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.0 ttm180 39.14 -148.77 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 110.345 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.518 ' O ' ' CB ' ' A' ' 12' ' ' ASP . 0.7 OUTLIER -43.06 -45.38 5.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.123 . . . . 0.0 109.332 179.973 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.445 ' HA ' ' CD1' ' A' ' 13' ' ' ILE . 0.2 OUTLIER -41.06 -67.09 0.27 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 110.278 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 17.0 t-20 -48.17 -31.86 6.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' ASP . . . . . 0.518 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 1.1 t70 -63.96 -49.14 73.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.123 . . . . 0.0 109.305 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.445 ' CD1' ' HA ' ' A' ' 10' ' ' GLU . 3.1 mt -58.11 -40.42 77.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 109.299 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.439 ' CD1' HG12 ' A' ' 38' ' ' VAL . 1.7 mp -64.44 -42.58 95.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 109.285 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 53.0 ttt-85 -68.84 -20.99 64.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 110.324 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 2.9 mp -66.56 -65.51 0.67 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.557 ' CD1' ' CD1' ' A' ' 73' ' ' PHE . 2.7 mm -56.07 -25.53 19.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 109.262 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 38.9 t30 -73.79 -37.19 65.04 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.521 1.138 . . . . 0.0 109.28 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.49 ' O ' ' CG1' ' A' ' 22' ' ' ILE . 0.0 OUTLIER -67.2 -23.03 65.7 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 0.0 110.272 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.4 ' CG2' ' N ' ' A' ' 21' ' ' VAL . 0.3 OUTLIER -74.73 -56.76 4.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 110.438 179.939 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.72 ' O ' ' C ' ' A' ' 22' ' ' ILE . 58.5 t -51.13 -34.3 14.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.72 ' C ' ' O ' ' A' ' 21' ' ' VAL . 2.7 mm 2.73 -73.64 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.281 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.682 ' N ' ' O ' ' A' ' 21' ' ' VAL . 63.9 t60 -140.15 13.8 2.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.585 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -95.03 -160.77 0.81 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 110.306 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.538 ' CD1' ' CB ' ' A' ' 69' ' ' ALA . 1.5 mm 60.54 89.04 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . 0.477 ' C ' ' O ' ' A' ' 25' ' ' ILE . 13.2 m-85 -30.83 123.64 0.2 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.439 1.087 . . . . 0.0 110.988 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.68 ' O ' ' C ' ' A' ' 28' ' ' GLU . 5.3 t30 63.85 35.88 10.73 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.68 ' C ' ' O ' ' A' ' 27' ' ' ASN . 30.9 mt-10 6.42 73.06 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 110.288 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.514 ' O ' ' CG2' ' A' ' 32' ' ' THR . 0.8 OUTLIER -87.97 -65.12 1.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.154 . . . . 0.0 110.426 179.963 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' VAL . . . . . 0.674 ' HB ' ' CE1' ' A' ' 66' ' ' PHE . 10.8 m -43.87 -25.6 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 109.311 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 0.471 ' HB2' ' CG1' ' A' ' 21' ' ' VAL . 6.1 tptt -45.84 -24.24 0.37 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' THR . . . . . 0.514 ' CG2' ' O ' ' A' ' 29' ' ' THR . 1.7 t -87.24 -38.08 16.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 110.437 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . 0.494 ' O ' ' N ' ' A' ' 53' ' ' CYS . . . -32.37 -90.15 0.01 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.495 1.122 . . . . 0.0 110.966 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.448 ' HB2' ' O ' ' A' ' 33' ' ' GLY . 8.3 m170 70.13 101.27 0.06 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 0.777 . . . . 0.0 109.628 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.42 ' CG1' ' HB ' ' A' ' 38' ' ' VAL . 76.7 t -73.57 152.79 7.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.47 ' CG2' ' HB2' ' A' ' 52' ' ' ASP . 0.1 OUTLIER -127.76 8.29 6.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 110.344 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' HIS . . . . . 0.414 ' O ' ' O ' ' A' ' 38' ' ' VAL . 2.4 m-70 -145.0 -81.61 0.16 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.626 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.471 ' HA ' ' O ' ' A' ' 48' ' ' THR . 0.4 OUTLIER 61.23 138.56 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.312 179.991 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . 0.478 ' CG ' ' HB ' ' A' ' 48' ' ' THR . 1.9 ptmt -130.0 143.57 50.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.551 1.157 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.454 ' CD1' ' HA ' ' A' ' 44' ' ' LEU . 0.4 OUTLIER -109.29 155.94 20.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.297 -179.987 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' SER . . . . . 0.417 ' CB ' ' HB2' ' A' ' 46' ' ' HIS . 0.3 OUTLIER -155.76 162.39 40.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 110.059 -179.989 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.572 ' OD2' ' CD2' ' A' ' 46' ' ' HIS . 3.7 m-20 63.63 -89.98 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.478 1.111 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 4.1 m-20 -169.57 59.72 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 109.336 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.454 ' HA ' ' CD1' ' A' ' 40' ' ' LEU . 0.4 OUTLIER 79.84 -1.84 2.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 0.0 109.326 -179.94 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.443 ' CD2' HG12 ' A' ' 87' ' ' VAL . 7.7 mt -79.39 -32.58 43.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 0.0 109.337 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.572 ' CD2' ' OD2' ' A' ' 42' ' ' ASP . 12.0 m170 -110.49 114.71 28.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.421 1.075 . . . . 0.0 109.658 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' VAL . . . . . 0.447 ' CG2' HD12 ' A' ' 40' ' ' LEU . 40.6 t -132.98 108.32 12.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.327 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.561 HG21 ' CG2' ' A' ' 92' ' ' VAL . 1.0 OUTLIER -97.84 106.32 18.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.424 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.456 HG11 ' CG2' ' A' ' 38' ' ' VAL . 36.0 m -93.07 116.05 33.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.335 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' TYR . . . . . 0.451 ' CE1' HG23 ' A' ' 48' ' ' THR . 3.9 m-85 -77.59 -33.81 53.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.089 . . . . 0.0 110.969 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.605 HD11 ' CE1' ' A' ' 66' ' ' PHE . 22.2 mt 62.1 134.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.326 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . 0.484 ' O ' ' C ' ' A' ' 53' ' ' CYS . 1.0 OUTLIER -117.23 -19.33 9.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.132 . . . . 0.0 109.329 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.494 ' N ' ' O ' ' A' ' 33' ' ' GLY . 42.4 t 36.01 -114.71 0.1 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.152 . . . . 0.0 108.317 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . 0.526 ' O ' ' HB2' ' A' ' 55' ' ' ASN . 2.4 m-85 -121.74 66.81 0.9 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.452 1.095 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . 0.526 ' HB2' ' O ' ' A' ' 54' ' ' TYR . 1.2 t-20 81.04 -78.67 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 109.296 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . 0.528 ' CG ' ' O ' ' A' ' 56' ' ' ARG . 0.0 OUTLIER 178.09 57.63 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.125 . . . . 0.0 110.336 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -152.92 13.35 0.52 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 110.299 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.489 ' HB3' ' SG ' ' A' ' 53' ' ' CYS . 1.7 mt-30 -142.08 -27.66 0.63 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 110.298 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . 0.501 ' O ' ' N ' ' A' ' 62' ' ' VAL . 0.2 OUTLIER -40.11 -47.66 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 109.269 179.976 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' ASP . . . . . 0.424 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.9 OUTLIER -37.97 -40.15 0.44 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 109.338 -179.989 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 5.0 mmm180 -81.15 -40.43 23.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.557 1.161 . . . . 0.0 110.272 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.511 ' CG1' ' HA ' ' A' ' 30' ' ' VAL . 49.3 t -64.32 -63.68 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.162 . . . . 0.0 109.286 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 63' ' ' VAL . . . . . 0.445 ' N ' ' O ' ' A' ' 59' ' ' ILE . 69.9 t -49.56 -45.19 19.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 109.242 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -56.87 -34.57 65.51 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.512 1.133 . . . . 0.0 110.944 -179.938 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -77.17 -40.06 46.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 0.779 . . . . 0.0 109.322 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 66' ' ' PHE . . . . . 0.674 ' CE1' ' HB ' ' A' ' 30' ' ' VAL . 4.0 m-85 -55.8 -24.28 35.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 111.014 179.958 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.8 t30 -64.5 -56.71 12.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.339 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 3.9 mt-30 -76.59 -26.01 54.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 110.248 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . 0.538 ' CB ' ' CD1' ' A' ' 25' ' ' ILE . . . -77.54 -9.42 58.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 109.313 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.99 -19.75 2.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -68.41 -60.0 5.81 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.469 1.105 . . . . 0.0 110.972 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . 0.414 HG23 ' CD1' ' A' ' 73' ' ' PHE . 14.3 m -56.68 -42.91 77.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.493 0.761 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 73' ' ' PHE . . . . . 0.557 ' CD1' ' CD1' ' A' ' 17' ' ' ILE . 17.7 m-30 -56.32 -58.49 7.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 0.0 110.98 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 12.8 t -53.63 -34.06 57.26 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 0.0 109.959 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 75' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -61.8 -34.79 76.54 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.145 . . . . 0.0 110.297 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 76' ' ' VAL . . . . . . . . . . . . . 85.1 t -56.56 -65.53 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 0.0 109.329 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . 0.469 ' HB2' ' CG2' ' A' ' 87' ' ' VAL . 1.0 OUTLIER -56.73 -27.53 59.44 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.344 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -57.83 -44.1 86.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.327 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -53.63 -20.73 5.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 0.0 109.605 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 10.3 m120 -101.58 -85.51 0.43 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.087 . . . . 0.0 109.316 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -77.11 -179.16 5.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.355 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -170.42 101.62 0.26 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.498 1.124 . . . . 0.0 111.01 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . 0.466 ' HB3' ' CB ' ' A' ' 86' ' ' ALA . 6.7 tt -147.88 165.63 30.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 0.0 109.295 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . 0.417 ' N ' HD23 ' A' ' 83' ' ' LEU . . . -40.65 -46.66 2.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.279 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -171.76 60.61 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.448 1.093 . . . . 0.0 109.297 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 86' ' ' ALA . . . . . 0.466 ' CB ' ' HB3' ' A' ' 83' ' ' LEU . . . -90.34 -51.01 5.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.323 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.469 ' CG2' ' HB2' ' A' ' 77' ' ' LEU . 3.2 m -93.61 134.5 31.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 109.291 -179.942 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 -175.17 121.82 0.21 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.487 1.117 . . . . 0.0 110.33 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.465 ' CD1' ' HB3' ' A' ' 73' ' ' PHE . 26.9 mt -74.94 135.53 27.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.308 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 2.6 t-160 -106.13 140.5 39.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.613 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.599 ' O ' ' CD1' ' A' ' 91' ' ' PHE . 0.8 OUTLIER -90.22 133.72 34.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.557 1.16 . . . . 0.0 111.014 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . 0.561 ' CG2' HG21 ' A' ' 48' ' ' THR . 46.3 t -140.63 156.44 23.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.554 1.158 . . . . 0.0 109.309 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -131.77 -56.69 0.99 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 109.297 -179.947 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 94' ' ' ASP . . . . . 0.49 ' O ' ' CB ' ' A' ' 95' ' ' LYS . 15.6 m-20 -141.82 16.06 2.13 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 109.269 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.49 ' CB ' ' O ' ' A' ' 94' ' ' ASP . 0.3 OUTLIER 86.62 -48.66 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 -180.0 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . 0.429 ' O ' HG22 ' A' ' 97' ' ' ILE . . . 176.04 59.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . 0.484 ' CG2' ' O ' ' A' ' 97' ' ' ILE . 0.0 OUTLIER 56.65 22.63 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.341 -179.963 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 87.3 m-20 -62.16 -13.17 24.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.33 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 23.5 t-20 -73.71 -41.89 61.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 109.29 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . 0.406 ' O ' ' O ' ' A' ' 97' ' ' ILE . . . -165.36 166.66 18.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 109.297 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 111.046 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.432 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . 0.432 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 8.5 mt-10 -168.04 -72.43 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.297 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 22.6 mtp180 59.29 -173.92 0.1 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.155 . . . . 0.0 110.295 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.508 ' O ' ' CD1' ' A' ' 13' ' ' ILE . 0.3 OUTLIER -48.86 -29.95 5.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.15 . . . . 0.0 109.298 179.959 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.431 ' OE2' ' CG1' ' A' ' 38' ' ' VAL . 0.0 OUTLIER -48.88 -62.49 1.49 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 110.306 -179.948 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 21.0 t-20 -57.64 -32.38 67.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.312 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -58.92 -52.72 64.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.256 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.508 ' CD1' ' O ' ' A' ' 9' ' ' LEU . 2.9 mp -56.63 -52.84 48.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.295 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.423 HD11 ' N ' ' A' ' 14' ' ' ILE . 1.7 mp -49.91 -46.68 23.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.326 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 5.2 ttm-85 -65.87 -22.81 66.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.452 1.095 . . . . 0.0 110.254 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 4.1 tp -63.22 -63.57 1.16 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.313 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.524 HD12 ' CG ' ' A' ' 73' ' ' PHE . 2.5 mm -51.67 -33.74 15.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.318 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 19.2 t-20 -65.85 -43.46 88.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 0.0 109.287 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.68 -40.21 62.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.43 1.081 . . . . 0.0 110.291 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -77.37 -35.17 54.76 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 110.393 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.459 ' HA ' ' CG1' ' A' ' 25' ' ' ILE . 90.1 t -71.76 -4.87 5.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 109.267 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.417 ' O ' ' CG ' ' A' ' 23' ' ' HIS . 5.5 mm -46.83 -53.47 3.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.417 ' CG ' ' O ' ' A' ' 22' ' ' ILE . 70.8 m-70 -160.32 29.84 0.17 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.15 . . . . 0.0 109.625 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -125.28 47.86 2.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 110.277 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.521 ' O ' ' CG2' ' A' ' 25' ' ' ILE . 11.1 mm -140.89 41.37 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 109.315 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 7.8 m-85 54.12 -86.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.156 . . . . 0.0 111.023 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.473 ' N ' ' O ' ' A' ' 25' ' ' ILE . 16.9 t-20 -117.45 114.66 23.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.421 ' C ' ' O ' ' A' ' 27' ' ' ASN . 0.4 OUTLIER -37.23 107.78 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 110.295 -179.99 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.43 HG21 ' N ' ' A' ' 30' ' ' VAL . 0.9 OUTLIER -146.62 -68.26 0.27 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 110.375 179.986 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' VAL . . . . . 0.561 ' HB ' ' CE1' ' A' ' 66' ' ' PHE . 2.2 m -56.24 -15.06 2.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 0.437 ' O ' ' NZ ' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -45.57 -25.65 0.48 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 0.0 109.297 179.972 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' THR . . . . . 0.428 ' N ' ' C ' ' A' ' 30' ' ' VAL . 4.9 t -77.71 -39.95 42.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 110.402 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . 0.486 ' N ' ' O ' ' A' ' 30' ' ' VAL . . . -36.39 131.71 0.88 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.512 1.133 . . . . 0.0 111.018 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.441 ' O ' ' N ' ' A' ' 36' ' ' THR . 0.2 OUTLIER -127.86 -6.51 5.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 0.77 . . . . 0.0 109.585 -179.969 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.691 ' O ' ' CG2' ' A' ' 36' ' ' THR . 5.8 t 69.07 -59.22 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 0.0 109.269 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.722 HG22 ' N ' ' A' ' 37' ' ' HIS . 2.8 t 69.68 -40.98 0.47 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.378 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' HIS . . . . . 0.722 ' N ' HG22 ' A' ' 36' ' ' THR . 3.3 t60 -92.23 -79.26 0.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.628 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.557 ' CG2' HG12 ' A' ' 35' ' ' VAL . 0.5 OUTLIER 56.59 109.55 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 109.336 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . 0.402 ' HE3' ' C ' ' A' ' 40' ' ' LEU . 0.0 OUTLIER -113.32 101.16 9.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.341 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.402 ' C ' ' HE3' ' A' ' 39' ' ' LYS . 1.8 tm? -65.45 94.57 0.18 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' SER . . . . . 0.441 ' O ' ' HB2' ' A' ' 42' ' ' ASP . 5.1 t -87.19 133.05 33.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 110.067 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.441 ' HB2' ' O ' ' A' ' 41' ' ' SER . 0.8 OUTLIER 65.96 -90.32 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 -179.978 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . 0.47 ' O ' ' CB ' ' A' ' 44' ' ' LEU . 15.1 t0 -169.1 60.78 0.05 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.53 1.143 . . . . 0.0 109.263 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.47 ' CB ' ' O ' ' A' ' 43' ' ' ASP . 0.3 OUTLIER 86.07 -9.38 0.74 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.559 1.162 . . . . 0.0 109.276 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.484 HD22 ' CB ' ' A' ' 86' ' ' ALA . 9.5 mt -61.52 -39.23 90.25 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.265 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 7.2 m-70 -138.95 98.66 3.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 109.562 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' VAL . . . . . 0.461 HG12 ' CG1' ' A' ' 49' ' ' VAL . 2.7 t -93.45 96.04 5.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.285 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.542 ' CG2' ' CG2' ' A' ' 92' ' ' VAL . 97.2 m -79.32 95.42 5.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 110.39 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.461 ' CG1' HG12 ' A' ' 47' ' ' VAL . 3.0 m -93.1 120.99 43.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' TYR . . . . . 0.63 ' CD1' ' HB3' ' A' ' 37' ' ' HIS . 5.1 m-85 -84.48 -1.67 56.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 110.978 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.632 HD23 ' CE1' ' A' ' 66' ' ' PHE . 2.9 mt 54.02 -90.09 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . 0.503 ' O ' ' C ' ' A' ' 53' ' ' CYS . 7.7 t0 74.35 2.64 4.17 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.298 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.503 ' C ' ' O ' ' A' ' 52' ' ' ASP . 24.3 p 34.21 -145.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.128 . . . . 0.0 108.28 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -89.84 -40.53 12.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 111.008 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -132.35 -79.14 0.5 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.276 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 178.87 -35.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.137 . . . . 0.0 110.308 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -72.87 -1.82 18.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.259 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 31.4 tt0 -104.79 -21.7 13.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.286 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . 0.505 ' CG2' ' N ' ' A' ' 60' ' ' ASP . 0.2 OUTLIER -50.16 -53.26 12.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.302 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' ASP . . . . . 0.505 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.8 OUTLIER -40.02 -38.33 0.7 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.334 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 17.9 mmt180 -77.11 -49.91 14.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 110.279 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.498 ' CG1' ' HA ' ' A' ' 30' ' ' VAL . 5.9 t -64.66 -66.48 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 63' ' ' VAL . . . . . 0.488 ' N ' ' O ' ' A' ' 59' ' ' ILE . 91.0 t -42.31 -45.95 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 109.291 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -57.1 -38.21 84.41 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.51 1.131 . . . . 0.0 111.007 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . 0.491 ' HB2' ' CG1' ' A' ' 30' ' ' VAL . . . -77.1 -41.34 42.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.476 0.751 . . . . 0.0 109.315 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 66' ' ' PHE . . . . . 0.632 ' CE1' HD23 ' A' ' 51' ' ' LEU . 2.8 m-85 -56.06 -22.27 26.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 0.0 111.013 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -77.9 43.29 0.42 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.252 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . 0.477 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 11.0 pt20 176.5 -27.89 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.355 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . 0.5 ' CB ' ' CD1' ' A' ' 25' ' ' ILE . . . -76.05 -26.01 56.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.434 1.084 . . . . 0.0 109.254 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . 0.515 ' HZ2' ' NE2' ' A' ' 88' ' ' GLN . 22.7 ttpt -40.93 -28.22 0.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.1 . . . . 0.0 109.318 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.448 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -61.59 -60.11 8.71 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.548 1.155 . . . . 0.0 111.035 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . 0.458 HG22 ' N ' ' A' ' 73' ' ' PHE . 26.0 m -56.79 -37.8 55.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.545 0.791 . . . . 0.0 109.297 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 73' ' ' PHE . . . . . 0.524 ' CG ' HD12 ' A' ' 17' ' ' ILE . 19.4 m-30 -60.95 -48.88 79.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 111.023 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 9.7 t -61.24 -29.62 69.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.998 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 75' ' ' ARG . . . . . . . . . . . . . 4.3 ttp180 -70.99 -36.41 72.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 110.248 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 76' ' ' VAL . . . . . . . . . . . . . 58.1 t -48.88 -63.13 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.505 1.128 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . 0.4 HD12 ' CD1' ' A' ' 89' ' ' ILE . 1.0 OUTLIER -59.72 -30.39 68.78 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.132 . . . . 0.0 109.317 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -56.83 -48.28 78.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 2.5 t60 -42.15 -31.4 0.37 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.587 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 53.3 m-20 -98.51 -86.72 0.35 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.157 . . . . 0.0 109.295 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -100.01 140.3 34.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 109.322 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.487 ' CG ' ' N ' ' A' ' 83' ' ' LEU . 16.5 t80 -156.45 -84.37 0.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 111.016 -179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . 0.526 ' HG ' ' N ' ' A' ' 84' ' ' ALA . 0.0 OUTLIER 70.56 -56.24 0.61 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.125 . . . . 0.0 109.31 -179.995 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . 0.526 ' N ' ' HG ' ' A' ' 83' ' ' LEU . . . -164.12 -40.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . 0.515 ' O ' ' CB ' ' A' ' 86' ' ' ALA . 0.0 OUTLIER -151.77 -129.72 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.311 180.0 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 86' ' ' ALA . . . . . 0.515 ' CB ' ' O ' ' A' ' 85' ' ' LYS . . . 84.61 -47.92 0.1 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 0.0 109.353 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.428 ' O ' ' HB2' ' A' ' 88' ' ' GLN . 22.3 m -118.61 165.95 13.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.533 1.146 . . . . 0.0 109.267 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . 0.515 ' NE2' ' HZ2' ' A' ' 70' ' ' LYS . 53.9 tt0 175.31 -26.88 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 110.302 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.457 ' HB ' ' O ' ' A' ' 88' ' ' GLN . 0.7 OUTLIER 74.88 138.87 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.5 1.125 . . . . 0.0 109.339 -179.969 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . 0.59 ' CD2' ' O ' ' A' ' 91' ' ' PHE . 49.4 t60 -135.32 152.92 51.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.087 . . . . 0.0 109.627 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.59 ' O ' ' CD2' ' A' ' 90' ' ' HIS . 7.1 p90 -108.75 162.9 13.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 110.973 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . 0.555 ' CG1' ' O ' ' A' ' 92' ' ' VAL . 13.5 t -140.75 8.9 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 109.344 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . 0.581 ' HE3' ' CG ' ' A' ' 91' ' ' PHE . 0.0 OUTLIER -62.13 -13.23 24.82 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 94' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -116.5 -36.97 3.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.434 1.084 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 7.5 tptt -60.33 -23.66 64.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.331 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . 0.493 ' O ' ' CB ' ' A' ' 97' ' ' ILE . . . -80.42 0.14 34.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.278 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . 0.493 ' CB ' ' O ' ' A' ' 96' ' ' ALA . 0.0 OUTLIER 86.83 2.23 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.322 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 5.0 t70 74.39 38.29 0.53 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.507 1.13 . . . . 0.0 109.244 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 11.5 m-20 41.43 62.09 1.62 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 179.925 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -158.97 -146.79 0.15 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 109.277 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.566 1.166 . . . . 0.0 111.005 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.469 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . 0.469 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 3.3 mt-10 -170.84 72.96 0.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 110.299 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.0 ptt180 -57.65 -99.28 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 0.0 110.305 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.534 ' O ' ' CB ' ' A' ' 12' ' ' ASP . 0.4 OUTLIER -43.95 -44.4 7.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.117 . . . . 0.0 109.26 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -44.89 -66.25 0.42 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.28 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 12.6 t-20 -53.37 -21.42 5.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.346 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' ASP . . . . . 0.534 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 0.5 OUTLIER -73.32 -45.84 52.97 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 1.098 . . . . 0.0 109.294 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.473 ' CD1' ' O ' ' A' ' 9' ' ' LEU . 3.8 mp -70.03 -41.11 79.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.334 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 2.1 mp -63.38 -54.36 33.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.343 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -66.72 -14.16 62.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.285 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.421 HD22 ' CG1' ' A' ' 76' ' ' VAL . 1.9 mt -67.12 -69.02 0.33 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.323 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.508 HD11 ' CB ' ' A' ' 73' ' ' PHE . 0.6 OUTLIER -54.7 -28.17 19.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.452 1.095 . . . . 0.0 109.293 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . 0.461 ' O ' ' N ' ' A' ' 21' ' ' VAL . 1.7 t30 -68.01 -69.16 0.34 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 109.278 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.416 ' O ' HG13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -42.16 -25.16 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 110.324 -179.964 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.561 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 0.5 OUTLIER -74.28 -46.4 41.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 110.369 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.581 ' O ' ' O ' ' A' ' 24' ' ' GLU . 59.0 t -72.0 -27.11 26.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.317 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.491 ' C ' ' CD1' ' A' ' 22' ' ' ILE . 0.3 OUTLIER -79.48 -42.31 22.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.45 1.094 . . . . 0.0 109.308 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.463 ' CD2' ' O ' ' A' ' 23' ' ' HIS . 0.3 OUTLIER -94.6 0.4 55.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 109.594 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.581 ' O ' ' O ' ' A' ' 21' ' ' VAL . 0.9 OUTLIER -153.15 -167.74 2.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 0.0 110.246 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.516 ' O ' ' N ' ' A' ' 28' ' ' GLU . 7.0 mm 65.61 6.33 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.545 1.153 . . . . 0.0 109.287 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . 0.491 ' C ' ' O ' ' A' ' 25' ' ' ILE . 30.4 m-85 30.43 53.27 0.14 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 0.0 110.987 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.425 ' C ' ' O ' ' A' ' 26' ' ' TYR . 12.1 t-20 37.82 49.61 1.14 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.128 . . . . 0.0 109.309 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.516 ' N ' ' O ' ' A' ' 25' ' ' ILE . 2.3 tt0 -59.99 -73.11 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 110.313 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.509 ' O ' ' CG2' ' A' ' 32' ' ' THR . 0.4 OUTLIER -166.88 -44.13 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.388 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' VAL . . . . . 0.633 ' HB ' ' CE1' ' A' ' 66' ' ' PHE . 4.8 m -42.01 -26.24 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.327 179.938 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 0.465 ' N ' ' C ' ' A' ' 29' ' ' THR . 13.1 ttpp -53.37 -18.46 2.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' THR . . . . . 0.509 ' CG2' ' O ' ' A' ' 29' ' ' THR . 4.2 t -85.46 -34.46 21.63 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.496 1.123 . . . . 0.0 110.386 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . 0.501 ' C ' ' O ' ' A' ' 32' ' ' THR . . . -29.56 -80.64 0.01 OUTLIER Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.491 1.119 . . . . 0.0 111.062 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.499 ' CB ' ' O ' ' A' ' 33' ' ' GLY . 6.1 t-160 87.76 -31.89 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 0.773 . . . . 0.0 109.602 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.575 ' O ' ' CG2' ' A' ' 36' ' ' THR . 43.9 t 67.81 -60.06 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.44 1.088 . . . . 0.0 109.295 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.575 ' CG2' ' O ' ' A' ' 35' ' ' VAL . 4.8 t 59.85 25.16 14.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 110.38 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' HIS . . . . . 0.453 ' O ' ' O ' ' A' ' 38' ' ' VAL . 0.0 OUTLIER -155.4 -85.9 0.05 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.559 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.453 ' O ' ' O ' ' A' ' 37' ' ' HIS . 1.2 t 60.09 131.92 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.52 1.138 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -147.0 98.96 3.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.538 ' HG ' ' CG2' ' A' ' 47' ' ' VAL . 0.0 OUTLIER -85.63 133.51 34.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.135 . . . . 0.0 109.34 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' SER . . . . . 0.441 ' O ' ' HB2' ' A' ' 42' ' ' ASP . 1.2 p -151.02 179.76 7.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.997 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.472 ' O ' ' CG ' ' A' ' 45' ' ' LEU . 10.5 m-20 63.47 30.32 15.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . 0.446 ' O ' ' C ' ' A' ' 44' ' ' LEU . 1.5 m-20 61.98 73.51 0.47 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 109.288 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.474 ' HA ' ' CD1' ' A' ' 40' ' ' LEU . 2.2 pp 37.15 51.28 1.04 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.515 ' CD2' ' O ' ' A' ' 86' ' ' ALA . 16.5 mt -109.01 -33.07 7.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.292 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.461 ' CD2' ' HB3' ' A' ' 45' ' ' LEU . 4.3 m-70 -152.65 119.36 5.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 109.619 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' VAL . . . . . 0.538 ' CG2' ' HG ' ' A' ' 40' ' ' LEU . 0.4 OUTLIER -99.25 115.96 41.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.48 ' CG2' ' CG2' ' A' ' 92' ' ' VAL . 7.8 m -78.99 92.27 4.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 110.382 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.486 HG22 ' O ' ' A' ' 49' ' ' VAL . 28.4 m -87.53 120.79 37.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.544 1.153 . . . . 0.0 109.292 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' TYR . . . . . 0.438 ' O ' ' C ' ' A' ' 51' ' ' LEU . 6.4 m-85 -99.28 65.35 1.41 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 110.999 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.65 HD13 ' CE1' ' A' ' 66' ' ' PHE . 71.7 mt -37.41 122.76 0.93 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.412 1.07 . . . . 0.0 109.276 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . 0.582 ' O ' ' C ' ' A' ' 53' ' ' CYS . 34.1 t70 -120.81 -4.36 9.68 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.51 1.131 . . . . 0.0 109.275 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.582 ' C ' ' O ' ' A' ' 52' ' ' ASP . 12.8 p 26.38 -133.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 108.315 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . 0.562 ' O ' ' CB ' ' A' ' 55' ' ' ASN . 2.3 m-85 -88.62 43.8 1.16 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.436 1.085 . . . . 0.0 110.991 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . 0.562 ' CB ' ' O ' ' A' ' 54' ' ' TYR . 9.6 t-20 87.18 39.06 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 109.325 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . 0.434 ' HA ' ' SG ' ' A' ' 53' ' ' CYS . 0.0 OUTLIER 66.42 6.1 4.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 110.356 -179.944 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 19.2 mt-10 -82.28 -19.03 40.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.127 . . . . 0.0 110.263 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -121.07 6.18 10.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 110.333 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . 0.517 ' CG2' ' N ' ' A' ' 60' ' ' ASP . 1.3 tp -54.1 -53.06 31.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.508 1.13 . . . . 0.0 109.325 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' ASP . . . . . 0.517 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.2 OUTLIER -39.4 -38.71 0.58 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.259 -179.969 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . 0.427 ' C ' HG23 ' A' ' 29' ' ' THR . 1.2 mmt180 -80.7 -43.03 20.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 110.345 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.484 ' CG2' ' HB3' ' A' ' 53' ' ' CYS . 15.8 t -63.63 -62.18 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.279 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 63' ' ' VAL . . . . . 0.479 ' CG2' HG13 ' A' ' 59' ' ' ILE . 63.0 t -49.13 -45.1 17.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.547 1.154 . . . . 0.0 109.3 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -62.05 -32.79 83.51 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.519 1.137 . . . . 0.0 111.019 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . 0.469 ' O ' ' CG ' ' A' ' 68' ' ' GLN . . . -77.13 -42.58 37.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 0.752 . . . . 0.0 109.329 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 66' ' ' PHE . . . . . 0.65 ' CE1' HD13 ' A' ' 51' ' ' LEU . 4.4 m-85 -58.75 -21.57 55.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 110.977 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -77.05 42.69 0.33 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.313 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . 0.469 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 4.9 pt20 179.06 -30.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.498 1.124 . . . . 0.0 110.275 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . 0.63 ' HB3' ' CZ ' ' A' ' 73' ' ' PHE . . . -76.31 -19.05 58.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.267 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . 0.52 ' HA ' ' CD2' ' A' ' 73' ' ' PHE . 2.9 ttmt -48.45 -21.56 0.57 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.433 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -58.78 -48.69 83.89 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.488 1.117 . . . . 0.0 110.964 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . 0.422 HG21 ' CD1' ' A' ' 25' ' ' ILE . 4.6 m -76.29 -40.23 35.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.49 0.759 . . . . 0.0 109.336 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 73' ' ' PHE . . . . . 0.63 ' CZ ' ' HB3' ' A' ' 69' ' ' ALA . 13.6 m-30 -55.72 -44.27 77.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 111.004 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 34.1 m -72.92 -29.68 63.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 110.021 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 75' ' ' ARG . . . . . 0.457 ' HA ' ' CB ' ' A' ' 78' ' ' ALA . 0.0 OUTLIER -70.78 -32.75 69.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.09 . . . . 0.0 110.304 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 76' ' ' VAL . . . . . 0.421 ' CG1' HD22 ' A' ' 16' ' ' LEU . 79.2 t -48.74 -60.14 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . 0.499 ' CD2' HG22 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -70.72 -32.95 70.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . 0.457 ' CB ' ' HA ' ' A' ' 75' ' ' ARG . . . -45.63 -42.68 11.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . 0.408 ' C ' ' O ' ' A' ' 78' ' ' ALA . 0.1 OUTLIER -39.09 -30.41 0.05 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.117 . . . . 0.0 109.577 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . 0.448 ' N ' ' O ' ' A' ' 78' ' ' ALA . 6.8 m120 -106.23 -74.67 0.65 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.469 ' CB ' HG12 ' A' ' 87' ' ' VAL . 0.8 OUTLIER -64.94 -166.2 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.322 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.511 ' O ' ' CB ' ' A' ' 83' ' ' LEU . 25.3 t80 -166.34 166.47 16.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 110.994 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . 0.511 ' CB ' ' O ' ' A' ' 82' ' ' TYR . 5.6 tt 88.1 -83.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . 0.475 ' CB ' ' O ' ' A' ' 83' ' ' LEU . . . 164.85 -58.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 4.3 mmtp -53.21 -28.22 25.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.089 . . . . 0.0 109.287 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 86' ' ' ALA . . . . . 0.515 ' O ' ' CD2' ' A' ' 45' ' ' LEU . . . -64.35 -15.95 61.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.311 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.509 ' CB ' ' O ' ' A' ' 86' ' ' ALA . 0.8 OUTLIER 162.66 127.78 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -180.0 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . 0.467 ' O ' ' O ' ' A' ' 89' ' ' ILE . 1.3 pt20 -147.89 15.84 1.08 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.296 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.502 HG12 ' CG1' ' A' ' 47' ' ' VAL . 7.7 mt 59.37 143.69 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.485 1.115 . . . . 0.0 109.261 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . 0.467 ' O ' ' O ' ' A' ' 47' ' ' VAL . 3.9 t-160 -104.83 126.91 52.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.596 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.511 ' CE1' HD11 ' A' ' 51' ' ' LEU . 1.2 t80 -97.79 121.03 39.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.553 1.158 . . . . 0.0 110.95 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . 0.48 ' CG2' ' CG2' ' A' ' 48' ' ' THR . 5.2 t -120.99 154.08 24.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.576 1.172 . . . . 0.0 109.287 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -155.42 -45.49 0.08 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 94' ' ' ASP . . . . . . . . . . . . . 65.9 m-20 -155.65 48.09 0.51 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.569 1.168 . . . . 0.0 109.253 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -86.95 47.81 1.55 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 109.325 179.942 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -160.54 -73.7 0.07 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . 0.403 ' C ' ' N ' ' A' ' 99' ' ' ASN . 3.5 tp -174.07 37.66 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.302 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . 0.401 ' O ' ' C ' ' A' ' 99' ' ' ASN . 19.7 t0 45.46 27.29 0.37 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.565 1.166 . . . . 0.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 99' ' ' ASN . . . . . 0.403 ' N ' ' C ' ' A' ' 97' ' ' ILE . 1.9 t-20 40.59 56.19 2.81 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.497 1.123 . . . . 0.0 109.302 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . 0.554 ' O ' ' CB ' ' A' ' 101' ' ' MET . . . -145.23 -71.38 0.26 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 109.326 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 101' ' ' MET . . . . . 0.554 ' CB ' ' O ' ' A' ' 100' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.455 1.097 . . . . 0.0 111.018 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.268 -0.642 . . . . 0.0 109.268 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . 0.499 ' CG ' ' N ' ' A' ' 8' ' ' ARG . 1.1 tt0 -169.77 -74.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.575 1.172 . . . . 0.0 110.268 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.499 ' N ' ' CG ' ' A' ' 7' ' ' GLU . 8.5 ptt180 41.76 -170.78 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 110.292 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.46 ' O ' ' CB ' ' A' ' 12' ' ' ASP . 0.5 OUTLIER -43.91 -39.13 3.78 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 1.141 . . . . 0.0 109.274 -179.947 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 9.8 tt0 -40.17 -71.17 0.09 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.0 110.291 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . 0.457 ' CB ' ' HG3' ' A' ' 7' ' ' GLU . 1.6 t-20 -48.14 -38.14 17.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.424 1.077 . . . . 0.0 109.285 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' ASP . . . . . 0.46 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 2.4 t70 -53.95 -63.9 1.0 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.275 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.406 ' CD1' ' O ' ' A' ' 9' ' ' LEU . 3.3 mp -46.38 -37.69 3.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.318 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.428 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.5 mp -63.82 -40.1 87.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 109.255 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.438 ' N ' ' O ' ' A' ' 12' ' ' ASP . 0.5 OUTLIER -69.14 -23.3 63.94 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.523 1.14 . . . . 0.0 110.299 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.404 HD12 ' CG1' ' A' ' 76' ' ' VAL . 1.1 mm? -66.46 -69.64 0.29 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 109.267 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . . . . . . . . . 3.5 mm -55.26 -21.86 9.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.297 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -74.35 -45.22 48.52 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.445 1.09 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.57 -27.79 58.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.284 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.47 ' CG2' ' N ' ' A' ' 21' ' ' VAL . 0.6 OUTLIER -72.31 -65.59 0.76 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 110.428 179.968 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.47 ' N ' ' CG2' ' A' ' 20' ' ' THR . 11.2 t -54.68 -20.53 5.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.266 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -54.79 -40.44 52.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 109.322 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 26.7 t60 -141.42 30.76 1.72 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.549 1.155 . . . . 0.0 109.569 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -145.95 179.27 7.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 110.256 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.551 HD13 ' CE1' ' A' ' 73' ' ' PHE . 16.7 mm 68.51 8.43 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.44 1.088 . . . . 0.0 109.261 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER 43.54 42.27 3.9 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.483 1.114 . . . . 0.0 111.026 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 13.2 t-20 41.58 42.47 2.01 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -54.24 -73.22 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.118 . . . . 0.0 110.295 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.487 ' O ' ' N ' ' A' ' 31' ' ' LYS . 0.4 OUTLIER -158.16 -46.04 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.389 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' VAL . . . . . 0.659 ' HB ' ' CE1' ' A' ' 66' ' ' PHE . 5.9 m -39.1 -28.25 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 109.287 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 0.487 ' N ' ' O ' ' A' ' 29' ' ' THR . 0.9 OUTLIER -45.7 -25.28 0.46 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 109.28 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' THR . . . . . 0.454 ' CG2' ' SG ' ' A' ' 53' ' ' CYS . 3.2 t -89.77 -33.62 16.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.417 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . 0.488 ' N ' ' O ' ' A' ' 30' ' ' VAL . . . -48.31 150.55 3.19 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.514 1.134 . . . . 0.0 111.002 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.436 ' O ' ' C ' ' A' ' 35' ' ' VAL . 1.5 m-70 -162.41 91.31 0.76 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 0.783 . . . . 0.0 109.59 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.61 ' O ' ' CD2' ' A' ' 37' ' ' HIS . 5.6 t -36.78 -62.52 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.294 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.563 ' CG2' ' O ' ' A' ' 35' ' ' VAL . 0.8 OUTLIER 75.51 -3.22 2.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.102 . . . . 0.0 110.366 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' HIS . . . . . 0.619 ' CD2' ' HB2' ' A' ' 50' ' ' TYR . 0.0 OUTLIER -145.37 -88.06 0.11 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.614 179.951 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.525 ' N ' HG13 ' A' ' 35' ' ' VAL . 0.4 OUTLIER 74.66 150.48 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.268 179.956 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . 0.444 ' O ' ' CE ' ' A' ' 39' ' ' LYS . 3.0 ttpt -129.19 102.4 6.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.407 HD12 ' N ' ' A' ' 41' ' ' SER . 1.0 OUTLIER -74.52 142.53 44.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.138 . . . . 0.0 109.297 179.971 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' SER . . . . . 0.422 ' O ' ' HB2' ' A' ' 42' ' ' ASP . 40.2 t -163.82 145.13 8.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 110.009 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.488 ' HB2' ' CB ' ' A' ' 45' ' ' LEU . 0.7 OUTLIER 71.46 5.13 5.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.322 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . 0.49 ' O ' ' CB ' ' A' ' 44' ' ' LEU . 8.4 t70 73.57 62.11 0.09 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 0.0 109.326 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.49 ' CB ' ' O ' ' A' ' 43' ' ' ASP . 0.4 OUTLIER 86.9 -40.59 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.089 . . . . 0.0 109.319 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.492 HD21 ' CA ' ' A' ' 86' ' ' ALA . 0.6 OUTLIER -36.94 -33.37 0.05 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 109.293 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.46 ' N ' ' O ' ' A' ' 44' ' ' LEU . 7.9 m-70 -130.57 112.63 13.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 109.632 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 75.8 t -116.71 92.71 2.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 -179.95 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.448 ' CG2' HG21 ' A' ' 92' ' ' VAL . 3.5 m -79.1 91.64 4.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.117 . . . . 0.0 110.423 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 34.4 m -90.49 102.71 13.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 109.29 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' TYR . . . . . 0.619 ' HB2' ' CD2' ' A' ' 37' ' ' HIS . 58.4 m-85 -69.86 -29.75 67.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.125 . . . . 0.0 110.956 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.565 HD22 ' CE1' ' A' ' 66' ' ' PHE . 19.2 mt 54.77 101.92 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 109.322 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . 0.568 ' O ' ' C ' ' A' ' 53' ' ' CYS . 27.4 t70 -104.84 1.19 28.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 109.307 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.568 ' C ' ' O ' ' A' ' 52' ' ' ASP . 3.8 t 29.29 -138.58 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.109 . . . . 0.0 108.291 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -72.6 -41.2 65.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 110.98 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 21.8 m120 -155.03 -66.06 0.13 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.341 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 179.0 -34.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.536 1.148 . . . . 0.0 110.281 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 7.6 pt-20 -61.68 -11.63 12.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 110.304 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.412 ' O ' ' CG2' ' A' ' 62' ' ' VAL . 2.1 tm0? -107.45 -15.2 14.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.539 1.149 . . . . 0.0 110.27 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . 0.525 ' CD1' ' O ' ' A' ' 51' ' ' LEU . 0.9 OUTLIER -59.81 -53.69 44.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.558 1.161 . . . . 0.0 109.329 -179.983 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' ASP . . . . . 0.484 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 32.8 t70 -40.95 -38.22 0.93 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 11.3 mtp180 -79.75 -40.13 29.49 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.344 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.489 ' CG1' ' HA ' ' A' ' 30' ' ' VAL . 20.5 t -65.1 -64.52 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.248 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 63' ' ' VAL . . . . . . . . . . . . . 85.3 t -48.1 -45.24 12.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.279 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -59.42 -34.79 82.5 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.488 1.118 . . . . 0.0 111.015 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -77.17 -40.15 46.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 0.773 . . . . 0.0 109.315 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 66' ' ' PHE . . . . . 0.659 ' CE1' ' HB ' ' A' ' 30' ' ' VAL . 3.5 m-85 -56.23 -22.96 32.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 110.997 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.5 t-20 -67.16 -40.34 86.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 28.6 mt-30 -77.02 -11.74 59.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 110.304 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . 0.778 ' O ' ' N ' ' A' ' 71' ' ' GLY . . . -76.22 -73.28 0.28 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.288 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . 0.617 ' O ' ' N ' ' A' ' 73' ' ' PHE . 5.0 mtmm 33.82 -82.13 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.778 ' N ' ' O ' ' A' ' 69' ' ' ALA . . . -23.86 -64.88 0.04 OUTLIER Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.511 1.132 . . . . 0.0 110.99 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . 0.566 HG22 ' CD1' ' A' ' 73' ' ' PHE . 5.4 m -70.52 -39.75 76.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.462 0.742 . . . . 0.0 109.335 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 73' ' ' PHE . . . . . 0.704 ' CE2' ' CB ' ' A' ' 69' ' ' ALA . 5.3 m-30 -80.16 38.18 0.4 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 110.973 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 16.3 t -163.98 -37.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.105 . . . . 0.0 110.013 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 75' ' ' ARG . . . . . 0.441 ' HB2' ' O ' ' A' ' 71' ' ' GLY . 0.3 OUTLIER -74.36 -25.19 59.36 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.107 . . . . 0.0 110.299 -179.996 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 76' ' ' VAL . . . . . 0.418 ' CG2' ' O ' ' A' ' 72' ' ' VAL . 59.7 t -55.58 -54.06 29.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.325 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.1 mp -71.26 -31.54 67.64 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.485 1.116 . . . . 0.0 109.351 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 80' ' ' ASN . . . -45.88 -42.16 12.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 109.309 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . 0.407 ' C ' ' O ' ' A' ' 78' ' ' ALA . 3.1 t60 -39.2 -30.21 0.05 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 109.583 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . 0.448 ' N ' ' O ' ' A' ' 78' ' ' ALA . 2.6 m-80 -112.73 -72.31 0.71 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.41 ' O ' ' HA ' ' A' ' 78' ' ' ALA . 32.2 mt -102.4 115.33 30.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.567 1.167 . . . . 0.0 109.252 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.529 ' O ' ' CB ' ' A' ' 83' ' ' LEU . 46.5 p90 -113.86 163.6 14.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 111.034 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . 0.529 ' CB ' ' O ' ' A' ' 82' ' ' TYR . 1.0 OUTLIER 90.9 145.59 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.289 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . 0.446 ' N ' HD22 ' A' ' 83' ' ' LEU . . . -38.66 -60.83 0.78 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 5.7 mtmt -71.12 58.21 0.23 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.267 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 86' ' ' ALA . . . . . 0.554 ' O ' ' CG1' ' A' ' 87' ' ' VAL . . . -159.95 -57.74 0.06 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.554 ' CG1' ' O ' ' A' ' 86' ' ' ALA . 27.9 m -159.49 -173.54 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.307 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . 0.527 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 0.0 OUTLIER 158.53 -21.74 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.543 1.152 . . . . 0.0 110.359 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.42 ' HB ' ' O ' ' A' ' 73' ' ' PHE . 2.0 mt 70.19 126.16 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 2.6 t60 -98.04 142.93 29.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.613 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.592 ' O ' ' CD1' ' A' ' 91' ' ' PHE . 0.4 OUTLIER -103.06 130.97 50.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 111.006 179.993 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . 0.576 HG13 ' CD2' ' A' ' 50' ' ' TYR . 28.3 t -132.86 163.96 36.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.544 1.153 . . . . 0.0 109.328 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . 0.465 ' N ' ' CG1' ' A' ' 92' ' ' VAL . 0.0 OUTLIER -160.07 -53.2 0.05 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 109.28 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 94' ' ' ASP . . . . . 0.404 ' O ' ' C ' ' A' ' 95' ' ' LYS . 19.7 t0 -113.4 -12.95 12.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.286 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 94' ' ' ASP . 0.6 OUTLIER 39.73 52.39 2.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 179.967 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -156.28 -82.91 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.1 pt -85.58 47.71 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.293 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 4.9 t70 -78.08 -0.25 27.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.258 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 6.1 t30 -150.34 58.47 0.95 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.295 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . 0.561 ' O ' ' CB ' ' A' ' 101' ' ' MET . . . -156.16 -93.76 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 101' ' ' MET . . . . . 0.561 ' CB ' ' O ' ' A' ' 100' ' ' ALA . 4.4 ttm . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 110.982 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 8' ' ' ARG . 69.4 mttt . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . 0.492 ' O ' ' CB ' ' A' ' 10' ' ' GLU . 4.0 mt-10 -68.94 60.12 0.1 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.115 . . . . 0.0 110.282 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.445 ' N ' ' O ' ' A' ' 6' ' ' LYS . 0.1 OUTLIER 41.36 -146.4 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.555 1.16 . . . . 0.0 110.316 179.958 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.438 ' O ' ' N ' ' A' ' 12' ' ' ASP . 0.4 OUTLIER -42.62 -41.47 3.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.29 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.492 ' CB ' ' O ' ' A' ' 7' ' ' GLU . 0.0 OUTLIER -43.46 -57.02 3.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.264 -179.962 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . 0.413 ' HB2' ' N ' ' A' ' 7' ' ' GLU . 2.8 t30 -56.89 -32.14 65.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.137 . . . . 0.0 109.278 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' ASP . . . . . 0.438 ' N ' ' O ' ' A' ' 9' ' ' LEU . 3.3 t0 -63.72 -45.58 89.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.413 ' CD1' ' HA ' ' A' ' 10' ' ' GLU . 3.2 mt -62.6 -47.45 92.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.474 HD13 ' CG1' ' A' ' 38' ' ' VAL . 2.0 mp -57.75 -42.66 82.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 109.273 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.13 -16.75 62.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 110.302 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.456 ' CD1' HG12 ' A' ' 76' ' ' VAL . 0.1 OUTLIER -68.85 -65.09 0.75 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 0.0 109.294 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.479 ' CD1' ' HA ' ' A' ' 73' ' ' PHE . 1.3 mm -57.9 -24.9 24.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -74.35 -42.47 59.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 109.289 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.48 -23.18 66.78 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 110.315 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.507 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 0.7 OUTLIER -77.27 -55.13 5.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 110.38 -179.983 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.497 ' CG1' ' HB ' ' A' ' 25' ' ' ILE . 58.7 t -68.42 -5.78 4.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.263 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -66.48 -51.76 53.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.112 . . . . 0.0 109.298 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.9 m170 -141.39 45.96 1.72 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 109.561 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.507 ' CB ' ' O ' ' A' ' 20' ' ' THR . 0.2 OUTLIER -148.55 -40.7 0.16 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 110.301 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.547 HD11 ' CZ ' ' A' ' 73' ' ' PHE . 1.1 mm -109.32 3.17 9.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . 0.433 ' C ' ' O ' ' A' ' 25' ' ' ILE . 0.6 OUTLIER -35.41 -53.05 0.65 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 0.0 111.027 179.991 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -95.27 80.81 3.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.105 . . . . 0.0 109.309 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.53 ' CG ' HG22 ' A' ' 25' ' ' ILE . 2.5 mt-10 -157.66 -102.08 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 110.305 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.514 ' CG2' ' HA ' ' A' ' 62' ' ' VAL . 0.4 OUTLIER -174.53 -52.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 110.423 -179.959 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' VAL . . . . . 0.63 ' HB ' ' CE1' ' A' ' 66' ' ' PHE . 17.8 m -40.8 -28.34 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 109.242 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 0.481 ' HA ' ' CG1' ' A' ' 21' ' ' VAL . 0.1 OUTLIER -48.77 -22.45 0.81 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.537 1.148 . . . . 0.0 109.322 -179.961 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' THR . . . . . 0.49 ' CG2' ' O ' ' A' ' 29' ' ' THR . 4.3 t -90.71 -29.27 17.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.394 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . 0.481 ' N ' ' O ' ' A' ' 30' ' ' VAL . . . -36.74 -84.62 0.01 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.503 1.127 . . . . 0.0 110.995 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.437 ' CD2' ' O ' ' A' ' 31' ' ' LYS . 56.6 m-70 66.86 102.98 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 0.772 . . . . 0.0 109.568 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.473 ' CG1' ' HB ' ' A' ' 38' ' ' VAL . 42.0 t -71.04 147.8 10.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -103.25 -29.72 11.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 110.437 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' HIS . . . . . . . . . . . . . 8.3 t-160 -163.05 78.45 0.45 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.525 1.141 . . . . 0.0 109.576 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.474 ' CG1' HD13 ' A' ' 14' ' ' ILE . 2.6 p -73.27 128.63 36.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.563 1.164 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . 0.422 ' HE3' ' N ' ' A' ' 40' ' ' LEU . 0.0 OUTLIER -93.16 94.92 9.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 0.0 109.333 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.541 ' CD2' ' CG2' ' A' ' 47' ' ' VAL . 1.4 tm? -109.25 137.63 46.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 4.3 p -162.51 178.94 8.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 110.027 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.494 ' O ' ' CD1' ' A' ' 45' ' ' LEU . 22.1 t0 65.41 64.67 0.59 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.308 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . 0.449 ' C ' ' HG ' ' A' ' 44' ' ' LEU . 4.7 m-20 46.4 56.09 6.73 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.531 ' HA ' ' CD2' ' A' ' 40' ' ' LEU . 0.5 OUTLIER 38.89 58.03 1.81 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 -179.964 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.494 ' CD1' ' O ' ' A' ' 42' ' ' ASP . 25.2 mt -108.34 -44.65 4.07 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.467 1.104 . . . . 0.0 109.351 179.939 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 10.2 m-70 -112.57 111.88 23.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.625 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' VAL . . . . . 0.541 ' CG2' ' CD2' ' A' ' 40' ' ' LEU . 38.6 t -106.77 97.79 6.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.521 1.138 . . . . 0.0 109.322 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.464 HG23 ' CG2' ' A' ' 92' ' ' VAL . 41.3 m -80.84 88.65 5.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 110.384 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.447 ' CG2' ' HA ' ' A' ' 91' ' ' PHE . 17.2 m -78.35 131.51 34.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' TYR . . . . . 0.412 ' O ' ' O ' ' A' ' 51' ' ' LEU . 3.9 m-30 -86.71 -27.68 23.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 111.022 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.591 HD13 ' CE1' ' A' ' 66' ' ' PHE . 15.8 mt 57.04 109.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . 0.406 ' O ' ' O ' ' A' ' 33' ' ' GLY . 0.2 OUTLIER -130.78 76.78 1.75 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 109.295 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.457 ' SG ' ' N ' ' A' ' 59' ' ' ILE . 6.6 p -70.64 -120.09 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 0.0 108.27 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . 0.437 ' O ' ' CB ' ' A' ' 55' ' ' ASN . 4.4 m-85 -83.23 43.62 0.89 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 111.012 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . 0.437 ' CB ' ' O ' ' A' ' 54' ' ' TYR . 4.3 t30 77.76 44.51 0.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.248 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . 0.418 ' HB2' ' O ' ' A' ' 55' ' ' ASN . 3.0 mmm180 64.78 7.75 4.08 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.147 . . . . 0.0 110.308 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 34.2 mt-10 -81.86 -12.17 58.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 110.317 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -130.8 6.88 4.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 110.299 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . 0.505 ' CG2' ' N ' ' A' ' 60' ' ' ASP . 0.3 OUTLIER -52.02 -53.25 18.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 109.331 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' ASP . . . . . 0.505 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.6 OUTLIER -39.82 -38.2 0.64 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.312 179.974 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . 0.406 ' C ' HG22 ' A' ' 29' ' ' THR . 5.4 mmt85 -79.66 -45.91 18.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 110.299 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.514 ' HA ' ' CG2' ' A' ' 29' ' ' THR . 17.0 t -61.63 -64.9 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.307 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 63' ' ' VAL . . . . . 0.429 ' N ' ' O ' ' A' ' 59' ' ' ILE . 69.9 t -48.55 -44.73 14.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.344 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -62.57 -28.66 71.71 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.456 1.097 . . . . 0.0 111.018 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . 0.501 ' O ' ' CG ' ' A' ' 68' ' ' GLN . . . -76.94 -45.15 28.8 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.542 0.789 . . . . 0.0 109.283 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 66' ' ' PHE . . . . . 0.63 ' CE1' ' HB ' ' A' ' 30' ' ' VAL . 11.6 m-85 -56.81 -24.34 50.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 111.007 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.4 m120 -76.15 41.52 0.23 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.326 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . 0.501 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 7.4 pt20 -179.12 -29.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.565 1.165 . . . . 0.0 110.293 -179.949 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . 0.583 ' CB ' ' CE2' ' A' ' 73' ' ' PHE . . . -76.26 -16.85 59.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . 0.54 ' C ' ' O ' ' A' ' 69' ' ' ALA . 3.6 mtmp? -29.6 -47.0 0.06 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.55 ' O ' ' HB2' ' A' ' 75' ' ' ARG . . . -29.08 -54.99 0.16 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.549 1.156 . . . . 0.0 111.023 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . 0.578 HG23 ' CE1' ' A' ' 73' ' ' PHE . 4.5 m -81.28 -40.55 18.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.541 0.789 . . . . 0.0 109.277 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 73' ' ' PHE . . . . . 0.583 ' CE2' ' CB ' ' A' ' 69' ' ' ALA . 2.2 m-30 -79.85 40.23 0.45 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 111.005 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 1.6 p -164.16 -38.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 0.0 110.005 -179.934 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 75' ' ' ARG . . . . . 0.55 ' HB2' ' O ' ' A' ' 71' ' ' GLY . 0.0 OUTLIER -76.43 -22.73 54.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 110.312 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 76' ' ' VAL . . . . . 0.499 ' CG2' ' O ' ' A' ' 72' ' ' VAL . 75.8 t -58.09 -60.11 2.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 109.281 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . 0.461 ' HB2' ' CG2' ' A' ' 87' ' ' VAL . 0.3 OUTLIER -71.35 -24.62 62.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 109.278 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . 0.438 ' O ' ' N ' ' A' ' 82' ' ' TYR . . . -51.92 -55.43 20.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 109.313 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 2.7 t60 -51.08 -21.6 1.96 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.635 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 12.4 t-20 -84.04 -60.54 2.07 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.512 1.132 . . . . 0.0 109.293 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.535 ' O ' ' CB ' ' A' ' 82' ' ' TYR . 4.1 mm? -108.04 -55.46 2.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.535 ' CB ' ' O ' ' A' ' 81' ' ' LEU . 0.1 OUTLIER 75.66 -155.27 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 110.983 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . 0.564 ' O ' ' C ' ' A' ' 84' ' ' ALA . 0.0 OUTLIER 62.11 143.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 -179.963 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . 0.564 ' C ' ' O ' ' A' ' 83' ' ' LEU . . . -26.99 -94.11 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . 0.528 ' O ' ' CD1' ' A' ' 83' ' ' LEU . 0.0 OUTLIER -54.63 -170.7 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.328 179.949 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 86' ' ' ALA . . . . . 0.544 ' C ' ' CG1' ' A' ' 87' ' ' VAL . . . 64.47 105.78 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.544 ' CG1' ' C ' ' A' ' 86' ' ' ALA . 0.8 OUTLIER 70.58 157.3 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.43 1.081 . . . . 0.0 109.312 -179.981 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . 0.536 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 18.8 tt0 157.46 -21.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.13 . . . . 0.0 110.274 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.406 ' HB ' ' O ' ' A' ' 73' ' ' PHE . 15.7 mt 67.0 128.11 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.269 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . 0.446 ' CD2' ' O ' ' A' ' 91' ' ' PHE . 83.6 t60 -133.11 147.33 52.13 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.473 1.108 . . . . 0.0 109.604 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.456 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 7.1 p90 -91.0 169.01 11.24 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 110.975 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . 0.505 ' C ' ' HG3' ' A' ' 93' ' ' LYS . 2.1 t -154.9 -77.64 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.293 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . 0.505 ' HG3' ' C ' ' A' ' 92' ' ' VAL . 18.2 mtmm 84.49 -41.79 0.07 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.292 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 94' ' ' ASP . . . . . 0.431 ' O ' ' C ' ' A' ' 95' ' ' LYS . 0.4 OUTLIER -150.46 -44.17 0.12 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.115 . . . . 0.0 109.297 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.496 ' HB2' ' CG1' ' A' ' 92' ' ' VAL . 5.1 tmtt? 37.73 41.73 0.34 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.442 1.089 . . . . 0.0 109.293 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -80.96 -68.3 0.7 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.551 1.157 . . . . 0.0 109.28 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 10.1 pt -85.41 -35.71 10.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.28 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 29.5 t70 42.16 42.04 2.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 0.0 109.313 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 3.8 m-80 -138.95 -86.56 0.24 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 109.29 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -134.11 -97.82 0.27 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.294 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 17.4 ptt? . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 0.0 110.98 -179.994 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.46 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . 0.578 ' O ' ' N ' ' A' ' 9' ' ' LEU . 4.6 mt-10 -169.74 -99.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.26 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.485 ' HD2' ' N ' ' A' ' 9' ' ' LEU . 3.7 tmm_? 33.09 -90.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 110.295 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.578 ' N ' ' O ' ' A' ' 7' ' ' GLU . 1.3 tp -58.03 -55.69 31.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.1 . . . . 0.0 109.242 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.557 ' HA ' ' CD1' ' A' ' 13' ' ' ILE . 7.8 tt0 -52.77 -38.73 61.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 110.309 -179.926 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -57.36 -40.82 78.89 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 109.284 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -68.84 -37.05 78.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.557 ' CD1' ' HA ' ' A' ' 10' ' ' GLU . 32.5 mt -61.44 -52.01 66.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.451 1.094 . . . . 0.0 109.334 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.478 ' CD1' ' HG2' ' A' ' 10' ' ' GLU . 1.8 mp -53.5 -53.83 22.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.109 . . . . 0.0 109.287 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 3.6 ttm-85 -64.35 -14.36 55.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.1 . . . . 0.0 110.31 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -68.76 -59.53 3.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 109.27 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.512 ' CD1' ' CD1' ' A' ' 73' ' ' PHE . 1.1 mm -56.53 -34.32 41.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 109.272 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 1.5 m-20 -66.84 -50.16 63.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -61.25 -15.56 36.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.504 ' CG2' ' N ' ' A' ' 21' ' ' VAL . 0.5 OUTLIER -75.62 -66.66 0.75 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.158 . . . . 0.0 110.382 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.711 ' O ' ' C ' ' A' ' 22' ' ' ILE . 16.2 t -41.37 -47.95 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.711 ' C ' ' O ' ' A' ' 21' ' ' VAL . 20.2 mt 3.81 -82.24 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.555 1.159 . . . . 0.0 109.281 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.565 ' CG ' ' O ' ' A' ' 23' ' ' HIS . 0.0 OUTLIER -141.73 19.29 2.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.607 179.983 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -93.85 -31.3 14.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 110.282 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.493 ' CD1' HG21 ' A' ' 72' ' ' VAL . 9.8 mm -88.86 11.99 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 109.276 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . 0.449 ' C ' ' N ' ' A' ' 28' ' ' GLU . 0.1 OUTLIER 45.83 46.5 11.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 110.988 -179.964 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 26' ' ' TYR . 42.0 m-20 40.12 29.88 0.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.092 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.449 ' N ' ' C ' ' A' ' 26' ' ' TYR . 29.3 tp10 -43.55 -76.81 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.281 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.527 ' O ' ' N ' ' A' ' 31' ' ' LYS . 0.4 OUTLIER -162.06 -46.04 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 110.398 -179.995 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' VAL . . . . . 0.672 ' HB ' ' CE1' ' A' ' 66' ' ' PHE . 3.3 m -40.17 -24.8 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.276 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 0.527 ' N ' ' O ' ' A' ' 29' ' ' THR . 4.4 tmtm? -67.16 40.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.113 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' THR . . . . . 0.611 ' H ' ' C ' ' A' ' 30' ' ' VAL . 12.8 t -150.4 -36.82 0.15 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 0.0 110.42 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . 0.425 ' O ' ' HB2' ' A' ' 34' ' ' HIS . . . -36.61 -73.81 0.11 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.514 1.133 . . . . 0.0 110.995 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.425 ' HB2' ' O ' ' A' ' 33' ' ' GLY . 25.3 m-70 68.05 91.21 0.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 0.763 . . . . 0.0 109.59 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.485 ' CG1' HG23 ' A' ' 38' ' ' VAL . 59.4 t -66.64 151.16 10.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 109.273 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 2.8 p -134.55 25.43 3.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 110.397 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' HIS . . . . . 0.402 ' O ' ' O ' ' A' ' 38' ' ' VAL . 0.1 OUTLIER -156.96 -73.31 0.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.429 1.081 . . . . 0.0 109.582 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.485 HG23 ' CG1' ' A' ' 35' ' ' VAL . 0.9 OUTLIER 59.83 116.34 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.303 -179.946 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -131.33 122.76 26.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.534 HD11 ' CG2' ' A' ' 47' ' ' VAL . 2.3 mm? -93.86 154.12 17.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 109.308 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.4 m -153.99 142.73 20.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 110.037 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.454 ' O ' ' N ' ' A' ' 45' ' ' LEU . 3.5 t0 63.07 85.32 0.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . 0.452 ' O ' ' C ' ' A' ' 44' ' ' LEU . 2.9 t0 38.4 55.55 1.81 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 109.267 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.491 ' HA ' ' CD1' ' A' ' 40' ' ' LEU . 0.2 OUTLIER 36.71 44.91 0.37 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.474 HD23 ' CG1' ' A' ' 87' ' ' VAL . 12.7 mt -86.21 -33.2 20.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.414 1.071 . . . . 0.0 109.341 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 16.0 m-70 -119.3 124.95 47.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.575 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' VAL . . . . . 0.534 ' CG2' HD11 ' A' ' 40' ' ' LEU . 92.5 t -101.66 100.57 10.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.276 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.466 ' CG2' HG21 ' A' ' 92' ' ' VAL . 99.9 m -79.49 87.53 5.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 110.383 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.487 ' CG2' ' HA ' ' A' ' 91' ' ' PHE . 27.8 m -83.03 126.1 40.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 109.253 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' TYR . . . . . 0.557 ' CD2' ' HA ' ' A' ' 94' ' ' ASP . 4.1 m-85 -93.4 59.25 2.94 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.467 1.104 . . . . 0.0 110.995 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.645 HD13 ' CE1' ' A' ' 66' ' ' PHE . 28.8 mt -37.26 125.12 0.99 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.33 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . 0.662 ' O ' ' C ' ' A' ' 53' ' ' CYS . 2.8 t0 -120.53 -5.49 9.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.12 . . . . 0.0 109.345 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.662 ' C ' ' O ' ' A' ' 52' ' ' ASP . 33.8 t 18.39 -103.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 108.299 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . 0.479 ' O ' ' HB2' ' A' ' 55' ' ' ASN . 5.0 m-85 -138.34 76.46 1.58 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 110.95 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . 0.502 ' CB ' ' HG3' ' A' ' 57' ' ' GLU . 1.8 m120 67.85 39.26 2.65 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . 0.534 ' HA ' ' HB ' ' A' ' 59' ' ' ILE . 0.0 OUTLIER 44.4 25.17 0.11 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 110.273 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.502 ' HG3' ' CB ' ' A' ' 55' ' ' ASN . 16.4 mt-10 -82.69 -22.98 34.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.468 1.105 . . . . 0.0 110.29 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.455 ' O ' ' N ' ' A' ' 61' ' ' ARG . 1.5 tp60 -122.05 -6.38 8.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.54 1.15 . . . . 0.0 110.34 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . 0.534 ' HB ' ' HA ' ' A' ' 56' ' ' ARG . 0.7 OUTLIER -42.01 -50.83 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.455 1.097 . . . . 0.0 109.297 -179.999 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' ASP . . . . . 0.447 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 78.3 m-20 -40.25 -37.36 0.63 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.149 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . 0.455 ' N ' ' O ' ' A' ' 58' ' ' GLN . 0.1 OUTLIER -80.78 -43.65 19.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 110.288 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.519 ' HA ' ' CG2' ' A' ' 29' ' ' THR . 19.8 t -61.84 -61.89 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.34 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 63' ' ' VAL . . . . . 0.521 HG12 ' CG ' ' A' ' 91' ' ' PHE . 36.7 t -52.49 -42.32 38.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -61.15 -38.89 96.35 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.509 1.13 . . . . 0.0 110.974 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . 0.541 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -75.42 -37.98 60.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 0.785 . . . . 0.0 109.296 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 66' ' ' PHE . . . . . 0.672 ' CE1' ' HB ' ' A' ' 30' ' ' VAL . 1.6 m-85 -56.04 -26.41 48.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 111.055 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 47.2 t-20 -63.35 -53.43 52.7 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 18.5 mt-30 -76.8 -0.86 25.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 110.296 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . 0.402 ' HB1' ' HA ' ' A' ' 66' ' ' PHE . . . -113.57 2.84 15.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 0.0 109.3 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . 0.417 ' O ' ' CB ' ' A' ' 74' ' ' SER . 24.7 mttt -61.8 -11.79 14.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.281 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -71.63 -61.29 3.91 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.539 1.149 . . . . 0.0 110.988 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . 0.493 HG21 ' CD1' ' A' ' 25' ' ' ILE . 1.0 OUTLIER -59.21 -43.56 89.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 0.763 . . . . 0.0 109.259 -179.963 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 73' ' ' PHE . . . . . 0.617 ' CE2' ' CD2' ' A' ' 66' ' ' PHE . 14.3 m-30 -62.18 -48.85 78.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.125 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 74' ' ' SER . . . . . 0.417 ' CB ' ' O ' ' A' ' 70' ' ' LYS . 84.4 p -62.29 -32.08 72.76 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 109.968 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 75' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -62.77 -36.05 81.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.567 1.167 . . . . 0.0 110.304 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 76' ' ' VAL . . . . . . . . . . . . . 57.6 t -49.85 -55.12 5.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.275 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . 0.442 ' CB ' ' HB ' ' A' ' 87' ' ' VAL . 0.2 OUTLIER -68.62 -20.88 64.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.342 179.969 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -67.91 -43.38 79.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -64.66 -15.69 61.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.62 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 5.9 m120 -89.17 -74.97 0.45 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 109.291 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.416 ' N ' HD21 ' A' ' 81' ' ' LEU . 4.6 mm? -98.42 -103.51 0.2 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 109.339 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER 178.14 -167.48 0.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 111.003 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER 62.96 165.45 0.12 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.339 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -109.13 -45.23 3.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.37 -39.36 89.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 0.0 109.275 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 86' ' ' ALA . . . . . . . . . . . . . . . -62.35 -77.33 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.348 179.95 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.474 ' CG1' HD23 ' A' ' 45' ' ' LEU . 5.7 m -86.77 133.61 29.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 109.354 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . 0.406 ' N ' HD11 ' A' ' 77' ' ' LEU . 0.0 OUTLIER -178.64 134.18 0.14 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 110.301 -179.969 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.504 ' CD1' ' HB3' ' A' ' 73' ' ' PHE . 12.2 mt -76.76 145.43 10.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.335 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . 0.42 ' O ' ' O ' ' A' ' 47' ' ' VAL . 3.1 t-160 -128.0 131.7 49.21 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 109.594 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.568 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.9 p90 -83.04 139.35 33.31 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 110.988 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . 0.478 HG13 ' N ' ' A' ' 93' ' ' LYS . 70.3 t -131.16 152.71 37.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.149 . . . . 0.0 109.271 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . 0.478 ' N ' HG13 ' A' ' 92' ' ' VAL . 19.1 ptpt -90.85 36.14 0.9 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.517 1.136 . . . . 0.0 109.287 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 94' ' ' ASP . . . . . 0.557 ' HA ' ' CD2' ' A' ' 50' ' ' TYR . 20.2 t70 60.53 51.81 4.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.321 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.404 ' O ' ' CB ' ' A' ' 96' ' ' ALA . 0.0 OUTLIER 44.79 25.84 0.17 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . 0.416 ' N ' ' C ' ' A' ' 94' ' ' ASP . . . 78.41 -48.52 0.46 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 0.0 109.306 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . 0.405 ' HB ' ' O ' ' A' ' 96' ' ' ALA . 2.6 tp -178.0 -35.47 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 109.301 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 9.9 t0 48.98 67.51 0.86 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 99' ' ' ASN . . . . . 0.479 HD21 ' N ' ' A' ' 100' ' ' ALA . 5.3 t30 173.06 -74.78 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.568 1.168 . . . . 0.0 109.309 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . 0.479 ' N ' HD21 ' A' ' 99' ' ' ASN . . . 176.7 -74.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.349 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 0.0 110.966 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.426 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . 0.426 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 5.2 mt-10 -168.24 62.75 0.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.093 . . . . 0.0 110.3 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 24.8 mmt85 -58.03 -95.37 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.127 . . . . 0.0 110.315 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.426 ' HG ' ' N ' ' A' ' 10' ' ' GLU . 0.5 OUTLIER -56.64 -45.06 81.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.152 . . . . 0.0 109.313 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.426 ' N ' ' HG ' ' A' ' 9' ' ' LEU . 4.0 tt0 -38.19 -66.73 0.24 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.328 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 19.4 t-20 -52.66 -50.06 63.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -42.31 -46.29 4.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.299 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.453 ' O ' ' N ' ' A' ' 16' ' ' LEU . 2.8 mp -66.08 -52.54 47.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.366 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.43 ' N ' HD12 ' A' ' 14' ' ' ILE . 1.7 mp -45.42 -51.73 2.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.456 1.097 . . . . 0.0 109.312 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 25.4 ttt85 -63.08 -26.53 68.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 110.35 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.472 HD21 ' CG1' ' A' ' 76' ' ' VAL . 5.3 tp -58.71 -67.43 0.36 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.153 . . . . 0.0 109.314 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.445 HD11 ' CD1' ' A' ' 89' ' ' ILE . 3.1 mm -48.82 -35.04 6.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.14 . . . . 0.0 109.3 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 4.4 t30 -60.46 -52.27 65.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 109.281 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.34 -38.44 12.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 110.319 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.407 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.5 OUTLIER -77.28 -36.01 54.61 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 110.385 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.407 ' N ' HG22 ' A' ' 20' ' ' THR . 93.2 t -71.7 -3.72 4.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 17.5 mt -46.84 -57.74 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 109.259 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 6.7 t60 -160.8 33.88 0.15 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.491 1.119 . . . . 0.0 109.61 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 8.0 tp10 -128.01 39.32 3.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 110.274 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.541 HD11 ' CE1' ' A' ' 73' ' ' PHE . 24.9 mm -143.41 62.52 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.322 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . 0.416 ' CB ' ' O ' ' A' ' 25' ' ' ILE . 1.9 t80 68.06 -63.23 0.33 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.564 1.165 . . . . 0.0 111.02 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.446 ' N ' ' O ' ' A' ' 25' ' ' ILE . 36.2 m-20 -171.83 60.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.336 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.401 ' C ' ' O ' ' A' ' 27' ' ' ASN . 13.8 pt-20 38.72 54.08 1.95 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.467 1.104 . . . . 0.0 110.312 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -86.67 -57.28 3.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.436 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' VAL . . . . . 0.602 ' HB ' ' CE2' ' A' ' 66' ' ' PHE . 3.9 m -61.5 -12.45 6.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 109.315 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 25.8 tttm -49.55 -22.98 1.41 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.15 . . . . 0.0 109.286 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' THR . . . . . 0.459 ' O ' ' C ' ' A' ' 33' ' ' GLY . 2.0 t -91.41 -25.69 19.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.439 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . 0.497 ' N ' ' O ' ' A' ' 30' ' ' VAL . . . -32.25 -92.25 0.01 OUTLIER Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.451 1.094 . . . . 0.0 110.977 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.421 ' CB ' ' O ' ' A' ' 33' ' ' GLY . 7.0 t60 81.51 107.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 0.755 . . . . 0.0 109.594 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.536 HG11 ' CG2' ' A' ' 38' ' ' VAL . 2.6 t -63.12 -50.9 77.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.513 ' CG2' ' C ' ' A' ' 35' ' ' VAL . 0.7 OUTLIER 64.71 9.32 5.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 110.431 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' HIS . . . . . 0.405 ' O ' HG13 ' A' ' 38' ' ' VAL . 1.8 t-80 -155.24 -82.01 0.07 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.608 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.536 ' CG2' HG11 ' A' ' 35' ' ' VAL . 0.4 OUTLIER 66.39 136.56 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.282 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.32 113.79 15.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.437 1.085 . . . . 0.0 109.31 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.462 ' CD1' ' O ' ' A' ' 43' ' ' ASP . 2.0 mm? -85.48 104.78 15.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 1.147 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' SER . . . . . 0.495 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 0.6 OUTLIER -87.21 117.73 26.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 110.009 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.495 ' CB ' ' O ' ' A' ' 41' ' ' SER . 0.4 OUTLIER 83.06 -69.91 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . 0.462 ' O ' ' CD1' ' A' ' 40' ' ' LEU . 0.5 OUTLIER -169.93 -48.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.154 . . . . 0.0 109.272 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -163.32 27.61 0.09 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 109.254 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 2.6 mt -89.47 -52.26 5.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.105 . . . . 0.0 109.302 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.452 ' HB2' ' CB ' ' A' ' 41' ' ' SER . 5.4 m-70 -120.17 120.23 35.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.637 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 4.4 t -110.81 92.89 2.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.102 . . . . 0.0 109.295 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.54 ' CG2' ' CG2' ' A' ' 92' ' ' VAL . 85.6 m -80.09 96.3 6.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 1.157 . . . . 0.0 110.388 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.469 HG23 ' CD2' ' A' ' 51' ' ' LEU . 32.7 m -96.11 122.39 47.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' TYR . . . . . 0.574 ' CD2' HG11 ' A' ' 92' ' ' VAL . 5.4 m-85 -98.23 65.77 1.73 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 111.017 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.674 ' CD1' ' CE2' ' A' ' 66' ' ' PHE . 5.1 mt -39.97 144.81 0.18 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 109.328 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . 0.597 ' O ' ' C ' ' A' ' 53' ' ' CYS . 1.8 t70 -140.39 5.8 2.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.597 ' C ' ' O ' ' A' ' 52' ' ' ASP . 29.7 p 24.6 -133.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 108.266 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . 0.44 ' N ' ' SG ' ' A' ' 53' ' ' CYS . 0.1 OUTLIER -71.37 -60.81 2.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.583 1.177 . . . . 0.0 111.008 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . 0.461 ' O ' ' CB ' ' A' ' 56' ' ' ARG . 9.5 m120 -163.09 34.89 0.1 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.331 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . 0.461 ' CB ' ' O ' ' A' ' 55' ' ' ASN . 0.0 OUTLIER 81.71 -11.65 1.04 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.552 1.158 . . . . 0.0 110.291 179.995 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 28.4 mt-10 -82.27 -14.92 54.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.431 ' OE1' ' CD1' ' A' ' 54' ' ' TYR . 1.5 tt0 -114.21 -6.4 13.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 0.0 110.315 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . 0.496 ' CG2' ' N ' ' A' ' 60' ' ' ASP . 0.2 OUTLIER -51.33 -52.33 20.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 179.993 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' ASP . . . . . 0.496 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.3 OUTLIER -40.03 -38.99 0.79 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -76.93 -47.68 20.32 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 110.33 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.494 ' CG1' ' HA ' ' A' ' 30' ' ' VAL . 20.2 t -64.39 -65.52 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 109.254 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 63' ' ' VAL . . . . . 0.478 ' N ' ' O ' ' A' ' 59' ' ' ILE . 11.8 t -44.85 -40.6 2.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -63.89 -36.72 93.66 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.539 1.149 . . . . 0.0 111.007 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . 0.479 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -76.96 -41.08 44.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 0.744 . . . . 0.0 109.31 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 66' ' ' PHE . . . . . 0.674 ' CE2' ' CD1' ' A' ' 51' ' ' LEU . 2.5 m-85 -56.1 -28.11 56.41 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 110.994 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 55.1 t-20 -56.99 -64.03 1.01 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 179.956 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 20.0 pt20 -73.43 -4.22 32.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.125 . . . . 0.0 110.318 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . 0.676 ' CB ' ' CE2' ' A' ' 73' ' ' PHE . . . -78.71 -25.67 44.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 109.31 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . 0.57 ' C ' ' O ' ' A' ' 69' ' ' ALA . 0.7 OUTLIER -27.1 -58.04 0.09 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.454 1.097 . . . . 0.0 109.267 -179.982 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.504 ' O ' ' HB2' ' A' ' 75' ' ' ARG . . . -31.25 -63.16 0.22 Allowed Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.519 1.137 . . . . 0.0 110.984 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . 0.583 HG22 ' CD1' ' A' ' 73' ' ' PHE . 5.7 m -73.64 -38.96 52.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.535 0.785 . . . . 0.0 109.294 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 73' ' ' PHE . . . . . 0.676 ' CE2' ' CB ' ' A' ' 69' ' ' ALA . 6.5 m-30 -80.22 37.78 0.39 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 111.015 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 1.2 p -163.94 -39.58 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 109.962 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 75' ' ' ARG . . . . . 0.504 ' HB2' ' O ' ' A' ' 71' ' ' GLY . 12.1 ttm180 -72.97 -27.08 61.6 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.477 1.111 . . . . 0.0 110.321 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 76' ' ' VAL . . . . . 0.472 ' CG1' HD21 ' A' ' 16' ' ' LEU . 74.9 t -58.79 -68.98 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . 0.478 ' CB ' ' CG2' ' A' ' 87' ' ' VAL . 0.4 OUTLIER -54.86 -35.12 63.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.256 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . 0.463 ' HB2' ' HA ' ' A' ' 75' ' ' ARG . . . -44.27 -46.53 9.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.127 . . . . 0.0 109.352 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . 0.409 ' HB2' ' O ' ' A' ' 76' ' ' VAL . 3.6 m-70 -40.38 -29.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 109.597 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . 0.438 ' N ' ' C ' ' A' ' 78' ' ' ALA . 3.0 m-80 -92.73 -69.14 0.76 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.504 ' CB ' ' HB ' ' A' ' 87' ' ' VAL . 0.1 OUTLIER -78.07 -149.49 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.438 1.086 . . . . 0.0 109.266 -179.978 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -98.03 -165.61 1.27 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.959 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . 0.502 ' C ' HD22 ' A' ' 83' ' ' LEU . 0.1 OUTLIER -70.88 -141.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . 0.695 ' O ' ' C ' ' A' ' 85' ' ' LYS . . . -36.35 -62.79 0.43 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.115 . . . . 0.0 109.273 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . 0.695 ' C ' ' O ' ' A' ' 84' ' ' ALA . 0.0 OUTLIER 9.29 -80.52 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.552 1.158 . . . . 0.0 109.305 179.984 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 86' ' ' ALA . . . . . 0.649 ' N ' ' O ' ' A' ' 84' ' ' ALA . . . -144.93 -121.81 0.08 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.623 ' CG1' ' O ' ' A' ' 87' ' ' VAL . 2.3 p 26.21 89.05 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.293 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . 0.402 ' HG2' ' N ' ' A' ' 89' ' ' ILE . 31.4 tt0 -159.74 155.46 25.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.145 . . . . 0.0 110.306 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.445 ' CD1' HD11 ' A' ' 17' ' ' ILE . 11.0 mt -89.23 121.88 39.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 58.1 t60 -104.37 138.31 40.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 109.632 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.521 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 2.5 p90 -86.48 150.66 24.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 111.045 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . 0.574 HG11 ' CD2' ' A' ' 50' ' ' TYR . 11.2 t -143.48 127.46 13.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.14 . . . . 0.0 109.292 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -121.77 -42.25 2.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.545 1.153 . . . . 0.0 109.335 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 94' ' ' ASP . . . . . 0.442 ' O ' ' CB ' ' A' ' 95' ' ' LYS . 0.8 OUTLIER -172.03 34.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.285 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.442 ' CB ' ' O ' ' A' ' 94' ' ' ASP . 3.2 tttt 84.15 3.41 0.81 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . 0.511 ' O ' ' CD1' ' A' ' 97' ' ' ILE . . . 46.34 47.85 13.64 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.307 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . 0.511 ' CD1' ' O ' ' A' ' 96' ' ' ALA . 1.2 pp 35.15 40.39 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . 0.408 ' C ' ' O ' ' A' ' 97' ' ' ILE . 3.3 t0 39.41 61.41 1.36 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 109.335 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 99' ' ' ASN . . . . . 0.442 ' CG ' ' N ' ' A' ' 100' ' ' ALA . 12.8 t30 168.92 -94.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . 0.442 ' N ' ' CG ' ' A' ' 99' ' ' ASN . . . 171.15 162.33 0.08 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.547 1.154 . . . . 0.0 110.976 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 4.6 mtmt . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 6.0 mt-10 -167.03 79.58 0.21 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.322 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 14.5 mtt85 -72.56 -80.07 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 110.345 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.498 ' O ' ' CD1' ' A' ' 13' ' ' ILE . 0.5 OUTLIER -56.89 -44.14 82.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.994 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.428 ' N ' ' HG ' ' A' ' 9' ' ' LEU . 0.5 OUTLIER -46.42 -65.57 0.53 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.145 . . . . 0.0 110.318 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 49.6 t-20 -54.4 -21.13 8.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.47 1.106 . . . . 0.0 109.322 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' ASP . . . . . 0.489 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 0.5 OUTLIER -73.24 -46.1 52.15 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.5 1.125 . . . . 0.0 109.312 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.498 ' CD1' ' O ' ' A' ' 9' ' ' LEU . 3.6 mp -69.82 -38.13 75.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 109.297 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.412 ' N ' HD12 ' A' ' 14' ' ' ILE . 1.7 mp -66.37 -51.58 56.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.545 1.153 . . . . 0.0 109.279 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 5.3 ttm180 -66.37 -20.65 66.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.304 -179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.461 ' HB3' ' CG1' ' A' ' 76' ' ' VAL . 5.5 mt -63.63 -68.13 0.37 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.327 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.622 ' CD1' ' CD1' ' A' ' 73' ' ' PHE . 2.2 mm -52.34 -30.08 13.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.287 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 18.9 t-20 -68.39 -37.74 80.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 109.289 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 7.2 tpp180 -65.33 -25.45 67.61 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 0.0 110.287 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.532 ' CG2' ' N ' ' A' ' 21' ' ' VAL . 0.7 OUTLIER -72.81 -73.93 0.19 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 110.364 -179.945 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.532 ' N ' ' CG2' ' A' ' 20' ' ' THR . 7.5 t -45.23 -25.0 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 109.337 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.443 ' N ' ' C ' ' A' ' 20' ' ' THR . 0.3 OUTLIER -49.11 -46.15 17.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.323 179.98 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -141.42 43.87 1.75 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 109.598 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.429 ' HB2' ' O ' ' A' ' 20' ' ' THR . 2.0 mm-40 -151.57 -167.15 2.71 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 110.264 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.571 ' O ' ' C ' ' A' ' 26' ' ' TYR . 3.7 mm 69.2 88.7 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . 0.571 ' C ' ' O ' ' A' ' 25' ' ' ILE . 84.9 t80 -21.94 -56.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 110.978 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.407 ' N ' ' O ' ' A' ' 25' ' ' ILE . 1.2 t30 -102.43 138.51 39.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 109.293 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -82.28 48.43 1.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.312 179.936 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.425 ' C ' ' N ' ' A' ' 31' ' ' LYS . 0.7 OUTLIER -87.8 -67.02 0.85 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 110.373 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' VAL . . . . . 0.643 ' HB ' ' CE1' ' A' ' 66' ' ' PHE . 1.7 m -48.98 -22.31 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.15 . . . . 0.0 109.346 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 0.425 ' N ' ' C ' ' A' ' 29' ' ' THR . 0.1 OUTLIER -41.28 -27.87 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.33 -179.998 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' THR . . . . . 0.491 ' CG2' HG21 ' A' ' 62' ' ' VAL . 6.1 t -73.36 -55.03 6.94 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.447 1.092 . . . . 0.0 110.366 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . 0.404 ' N ' ' CG2' ' A' ' 32' ' ' THR . . . -42.99 147.95 0.69 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.507 1.129 . . . . 0.0 110.986 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.494 ' O ' ' O ' ' A' ' 35' ' ' VAL . 30.1 t-80 -152.16 16.41 0.64 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 0.761 . . . . 0.0 109.617 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.494 ' O ' ' O ' ' A' ' 34' ' ' HIS . 69.6 t 58.34 127.78 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 109.308 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.654 ' O ' ' CB ' ' A' ' 37' ' ' HIS . 14.6 t -102.07 47.05 0.91 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.137 . . . . 0.0 110.414 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' HIS . . . . . 0.654 ' CB ' ' O ' ' A' ' 36' ' ' THR . 2.8 t-160 101.41 83.6 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 109.587 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.459 ' HB ' ' CG1' ' A' ' 35' ' ' VAL . 2.5 p -72.03 140.24 18.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 0.0 109.331 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.28 98.22 8.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.332 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.5 mm? -65.91 138.98 58.22 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.441 1.088 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 38.5 m -151.22 134.14 15.81 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.134 . . . . 0.0 110.021 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.577 ' O ' ' CB ' ' A' ' 43' ' ' ASP . 1.0 OUTLIER 67.09 11.25 8.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.286 179.963 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . 0.577 ' CB ' ' O ' ' A' ' 42' ' ' ASP . 19.8 t0 88.2 -49.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.132 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.5 ' O ' ' N ' ' A' ' 46' ' ' HIS . 0.0 OUTLIER -153.31 -39.71 0.1 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.324 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.458 ' CB ' ' HB3' ' A' ' 42' ' ' ASP . 0.4 OUTLIER -36.24 -32.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 109.288 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.5 ' N ' ' O ' ' A' ' 44' ' ' LEU . 69.3 m-70 -133.4 116.54 16.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.107 . . . . 0.0 109.599 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 42.1 t -131.25 95.23 2.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.291 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.493 ' CG2' ' CG2' ' A' ' 92' ' ' VAL . 49.4 m -86.82 103.08 14.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.494 1.121 . . . . 0.0 110.357 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.474 ' HB ' ' CG2' ' A' ' 35' ' ' VAL . 4.1 m -95.44 131.23 42.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.31 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' TYR . . . . . 0.533 ' CE2' HG11 ' A' ' 92' ' ' VAL . 7.7 m-85 -107.2 65.86 0.66 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 111.019 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.603 ' CD1' ' CD1' ' A' ' 66' ' ' PHE . 4.6 mt -32.58 -74.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . 0.604 ' O ' ' C ' ' A' ' 53' ' ' CYS . 0.6 OUTLIER 66.57 4.47 3.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.338 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.604 ' C ' ' O ' ' A' ' 52' ' ' ASP . 34.3 t 25.2 -103.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 108.289 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . 0.564 ' O ' ' CB ' ' A' ' 55' ' ' ASN . 3.2 m-85 -137.72 73.33 1.44 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 110.989 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . 0.564 ' CB ' ' O ' ' A' ' 54' ' ' TYR . 9.6 t30 87.77 8.99 0.16 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 109.297 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . 0.446 ' NH2' ' O ' ' A' ' 93' ' ' LYS . 0.1 OUTLIER 67.11 16.8 10.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.328 -179.985 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.56 -13.64 61.06 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.525 1.141 . . . . 0.0 110.308 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -133.94 5.69 3.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.312 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . 0.486 ' CG2' ' N ' ' A' ' 60' ' ' ASP . 1.1 tp -49.22 -53.01 9.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' ASP . . . . . 0.486 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 17.2 t70 -39.9 -37.94 0.63 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.568 1.167 . . . . 0.0 109.271 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 2.7 mmt180 -81.63 -49.34 10.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 110.273 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.491 HG21 ' CG2' ' A' ' 32' ' ' THR . 16.3 t -60.11 -64.55 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.145 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 63' ' ' VAL . . . . . 0.474 ' N ' ' O ' ' A' ' 59' ' ' ILE . 42.0 t -51.68 -44.32 35.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -57.12 -38.44 85.88 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.485 1.116 . . . . 0.0 110.993 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -77.06 -38.56 52.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 0.764 . . . . 0.0 109.301 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 66' ' ' PHE . . . . . 0.643 ' CE1' ' HB ' ' A' ' 30' ' ' VAL . 1.3 m-85 -55.95 -25.07 41.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 110.972 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 22.8 t-20 -65.37 -44.93 86.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.348 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . 0.43 ' HG3' ' N ' ' A' ' 69' ' ' ALA . 6.2 pt20 -76.62 -26.15 54.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 110.268 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . 0.589 ' CB ' ' CZ ' ' A' ' 73' ' ' PHE . . . -80.51 -11.08 59.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 109.266 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 2.0 pttp -46.64 -24.77 0.59 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 109.257 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.422 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -72.37 -60.21 4.18 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.547 1.154 . . . . 0.0 110.97 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . 0.47 HG23 ' CD1' ' A' ' 25' ' ' ILE . 23.6 m -56.87 -44.66 82.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.533 0.784 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 73' ' ' PHE . . . . . 0.628 ' CE2' ' CD2' ' A' ' 66' ' ' PHE . 20.8 m-30 -55.88 -51.59 67.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 111.011 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 33.2 p -60.03 -35.23 74.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 110.004 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 75' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -55.88 -44.75 78.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.294 -179.941 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 76' ' ' VAL . . . . . 0.461 ' CG1' ' HB3' ' A' ' 16' ' ' LEU . 47.6 t -48.78 -47.93 15.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.148 . . . . 0.0 109.322 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . 0.488 HD22 ' CG2' ' A' ' 87' ' ' VAL . 0.2 OUTLIER -71.82 -34.08 69.04 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.572 1.17 . . . . 0.0 109.297 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . 0.533 ' O ' ' O ' ' A' ' 81' ' ' LEU . . . -43.59 -37.96 2.77 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.52 1.138 . . . . 0.0 109.301 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . 0.408 ' C ' ' O ' ' A' ' 78' ' ' ALA . 0.1 OUTLIER -39.08 -29.62 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 109.536 -179.944 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . 0.463 ' N ' ' O ' ' A' ' 78' ' ' ALA . 76.6 m-20 -110.57 -66.88 1.03 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.319 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.64 ' O ' ' CB ' ' A' ' 82' ' ' TYR . 3.4 mm? -86.79 -170.79 3.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 109.266 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.64 ' CB ' ' O ' ' A' ' 81' ' ' LEU . 0.4 OUTLIER 152.19 -48.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.145 . . . . 0.0 110.981 179.974 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . 0.576 HD21 ' N ' ' A' ' 83' ' ' LEU . 0.0 OUTLIER -70.11 -111.19 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . 0.643 ' O ' ' HB2' ' A' ' 85' ' ' LYS . . . -45.02 -20.01 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . 0.659 ' O ' ' CB ' ' A' ' 86' ' ' ALA . 0.8 OUTLIER 90.55 -134.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.32 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 86' ' ' ALA . . . . . 0.659 ' CB ' ' O ' ' A' ' 85' ' ' LYS . . . 96.43 33.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.431 1.082 . . . . 0.0 109.309 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.488 ' CG2' HD22 ' A' ' 77' ' ' LEU . 10.7 p -170.94 157.09 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.469 1.106 . . . . 0.0 109.307 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . 0.437 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 3.1 mt-30 165.39 126.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 110.323 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.404 ' CG2' HG12 ' A' ' 49' ' ' VAL . 85.9 mt -74.57 135.22 27.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.124 . . . . 0.0 109.284 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 33.6 t60 -114.76 136.07 53.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.587 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.573 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.4 p90 -89.72 150.26 22.39 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.532 1.145 . . . . 0.0 111.026 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . 0.533 HG11 ' CE2' ' A' ' 50' ' ' TYR . 5.1 t -143.63 145.43 22.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.311 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . 0.446 ' O ' ' NH2' ' A' ' 56' ' ' ARG . 0.0 OUTLIER -154.74 -46.27 0.09 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.14 . . . . 0.0 109.316 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 94' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -147.4 29.79 0.94 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 109.303 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 9.8 mmtm -65.63 -11.72 47.08 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.497 1.123 . . . . 0.0 109.333 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . 0.42 ' O ' ' C ' ' A' ' 97' ' ' ILE . . . -81.19 46.28 0.91 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 109.3 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . 0.42 ' C ' ' O ' ' A' ' 96' ' ' ALA . 98.4 mt 38.98 64.96 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 0.0 109.294 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 20.3 t0 -80.93 -2.8 49.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 0.0 109.304 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -178.02 68.71 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 1.15 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -161.89 162.13 29.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.329 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 111.016 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.487 ' O ' ' C ' ' A' ' 7' ' ' GLU . 4.2 tptt . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . 0.487 ' C ' ' O ' ' A' ' 6' ' ' LYS . 0.9 OUTLIER 31.62 88.81 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 110.247 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 9.9 ttt180 -70.66 -69.88 0.34 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.324 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.413 ' HG ' ' N ' ' A' ' 10' ' ' GLU . 0.6 OUTLIER -59.86 -50.51 73.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.149 . . . . 0.0 109.274 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.424 ' HA ' ' CD1' ' A' ' 13' ' ' ILE . 0.2 OUTLIER -46.5 -51.18 15.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.328 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 6.0 m-20 -58.28 -52.07 67.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.27 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -47.87 -36.91 12.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.127 . . . . 0.0 109.339 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.424 ' CD1' ' HA ' ' A' ' 10' ' ' GLU . 6.5 mt -71.2 -50.54 40.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.441 HD11 ' N ' ' A' ' 14' ' ' ILE . 1.7 mp -50.6 -53.77 11.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 109.296 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 37.7 ttp180 -61.75 -28.31 69.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.413 ' HG ' ' CG1' ' A' ' 76' ' ' VAL . 1.8 tp -57.03 -63.44 1.21 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 1.13 . . . . 0.0 109.346 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.59 HD12 ' CD1' ' A' ' 73' ' ' PHE . 1.6 mm -48.53 -40.95 11.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.269 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -53.08 -52.03 59.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 109.316 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -48.55 -43.11 35.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.548 1.155 . . . . 0.0 110.306 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.523 ' O ' ' N ' ' A' ' 24' ' ' GLU . 0.4 OUTLIER -69.5 -31.07 69.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 110.444 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.549 ' HA ' ' CG1' ' A' ' 25' ' ' ILE . 72.0 t -71.88 -40.71 68.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 109.33 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -79.21 -29.81 13.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.242 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 18.8 t60 -94.29 -5.15 47.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 109.603 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.533 ' O ' ' O ' ' A' ' 21' ' ' VAL . 0.0 OUTLIER -153.34 -152.64 0.43 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 110.259 -179.967 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.549 ' CG1' ' HA ' ' A' ' 21' ' ' VAL . 42.7 mm 63.33 63.38 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 109.291 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . 0.476 ' O ' ' N ' ' A' ' 28' ' ' GLU . 1.6 m-85 -34.55 -79.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 110.998 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.591 ' O ' ' N ' ' A' ' 29' ' ' THR . 3.9 m120 -55.2 88.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.498 ' C ' ' O ' ' A' ' 27' ' ' ASN . 6.6 pt-20 -30.64 90.17 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 110.322 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.614 ' O ' ' CG2' ' A' ' 30' ' ' VAL . 28.6 m -159.91 162.86 34.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 110.371 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' VAL . . . . . 0.614 ' CG2' ' O ' ' A' ' 29' ' ' THR . 0.8 OUTLIER 81.75 -26.25 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.319 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 0.476 ' N ' HG23 ' A' ' 30' ' ' VAL . 2.7 tttt -57.46 -28.31 63.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' THR . . . . . 0.478 ' CG2' HG22 ' A' ' 62' ' ' VAL . 10.1 t -77.1 -45.13 27.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.135 . . . . 0.0 110.403 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -63.6 109.54 2.82 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.492 1.12 . . . . 0.0 111.025 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 17.1 p80 -114.25 9.57 17.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 0.774 . . . . 0.0 109.629 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.443 HG12 ' N ' ' A' ' 38' ' ' VAL . 2.3 t 73.16 173.88 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.549 1.155 . . . . 0.0 109.324 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.555 ' CG2' ' CB ' ' A' ' 52' ' ' ASP . 19.2 p -114.74 -21.76 10.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.552 1.157 . . . . 0.0 110.372 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' HIS . . . . . 0.525 ' O ' ' O ' ' A' ' 38' ' ' VAL . 18.2 m-70 -160.61 -43.14 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.594 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.525 ' O ' ' O ' ' A' ' 37' ' ' HIS . 0.3 OUTLIER 55.95 122.64 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.974 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . 0.579 ' CG ' ' HB ' ' A' ' 48' ' ' THR . 0.0 OUTLIER -97.98 132.11 43.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.097 . . . . 0.0 109.294 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.479 ' CD1' HG23 ' A' ' 47' ' ' VAL . 1.6 mm? -114.89 120.67 40.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.272 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' SER . . . . . 0.448 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 0.3 OUTLIER -156.12 161.17 40.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 110.022 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.606 ' OD2' ' CD2' ' A' ' 46' ' ' HIS . 3.4 t0 78.49 6.81 2.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . 0.52 ' O ' ' CB ' ' A' ' 44' ' ' LEU . 3.4 t0 81.76 39.09 0.06 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 109.286 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.52 ' CB ' ' O ' ' A' ' 43' ' ' ASP . 0.3 OUTLIER 89.27 -31.24 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.459 1.099 . . . . 0.0 109.314 -179.994 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 48.5 mt -45.75 -25.27 0.47 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.113 . . . . 0.0 109.327 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.606 ' CD2' ' OD2' ' A' ' 42' ' ' ASP . 15.8 m-70 -126.97 106.28 9.19 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.117 . . . . 0.0 109.594 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' VAL . . . . . 0.479 HG23 ' CD1' ' A' ' 40' ' ' LEU . 6.2 t -127.26 108.77 19.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.292 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.579 ' HB ' ' CG ' ' A' ' 39' ' ' LYS . 2.8 m -101.53 102.41 13.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.362 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 21.2 m -91.23 116.51 32.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.289 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' TYR . . . . . 0.447 ' N ' ' HD1' ' A' ' 50' ' ' TYR . 2.7 m-30 -68.2 -39.01 82.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.467 1.105 . . . . 0.0 110.963 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.613 HD21 ' CZ ' ' A' ' 66' ' ' PHE . 40.9 mt 59.77 117.21 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.494 1.122 . . . . 0.0 109.323 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . 0.555 ' CB ' ' CG2' ' A' ' 36' ' ' THR . 0.1 OUTLIER -128.26 1.62 5.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.442 1.089 . . . . 0.0 109.31 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.464 ' SG ' ' CG2' ' A' ' 32' ' ' THR . 40.8 t 39.63 -106.07 0.05 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.137 . . . . 0.0 108.284 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . 0.447 ' N ' ' SG ' ' A' ' 53' ' ' CYS . 1.3 m-85 -106.23 -52.15 2.85 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 110.955 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -156.19 24.27 0.36 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 75.82 0.58 3.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 110.297 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 8.1 mt-10 -81.58 -15.16 55.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.326 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -118.25 -8.74 10.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.563 1.164 . . . . 0.0 110.279 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . 0.488 ' CG2' ' N ' ' A' ' 60' ' ' ASP . 1.2 tp -44.47 -52.1 1.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 109.332 179.921 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' ASP . . . . . 0.488 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 81.9 m-20 -38.61 -38.29 0.39 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.154 . . . . 0.0 109.255 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 8.2 mmm-85 -82.79 -42.03 18.4 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.135 . . . . 0.0 110.323 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.52 ' CG1' ' HA ' ' A' ' 30' ' ' VAL . 3.8 t -65.21 -62.67 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 63' ' ' VAL . . . . . 0.473 ' N ' ' O ' ' A' ' 59' ' ' ILE . 55.9 t -55.45 -37.29 44.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.443 1.089 . . . . 0.0 109.349 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -61.37 -39.51 97.36 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.486 1.116 . . . . 0.0 111.009 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . 0.537 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.18 -40.47 45.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 0.772 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 66' ' ' PHE . . . . . 0.627 ' CD1' ' CE2' ' A' ' 73' ' ' PHE . 1.6 m-85 -55.88 -24.88 39.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 110.994 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 19.3 t-20 -71.87 -46.85 56.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -74.24 -10.44 59.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 110.272 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . 0.64 ' CB ' ' CZ ' ' A' ' 73' ' ' PHE . . . -83.57 -77.54 0.25 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.466 1.104 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . 0.564 ' O ' ' C ' ' A' ' 71' ' ' GLY . 1.0 OUTLIER 33.34 -93.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 109.338 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.564 ' C ' ' O ' ' A' ' 70' ' ' LYS . . . -23.0 -52.97 0.02 OUTLIER Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.52 1.137 . . . . 0.0 110.981 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . 0.497 ' CG1' ' HG2' ' A' ' 24' ' ' GLU . 3.8 m -56.34 -65.15 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.535 0.786 . . . . 0.0 109.273 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 73' ' ' PHE . . . . . 0.64 ' CZ ' ' CB ' ' A' ' 69' ' ' ALA . 12.1 m-85 -48.06 -50.43 28.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.509 1.131 . . . . 0.0 110.978 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 79.6 p -61.04 -24.12 65.95 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 110.003 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 75' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -70.83 -36.91 73.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.445 1.091 . . . . 0.0 110.31 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 76' ' ' VAL . . . . . 0.413 ' CG1' ' HG ' ' A' ' 16' ' ' LEU . 73.8 t -54.44 -60.94 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 109.329 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . 0.466 ' CB ' HG22 ' A' ' 87' ' ' VAL . 0.7 OUTLIER -61.18 -30.19 70.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.452 1.095 . . . . 0.0 109.312 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . 0.463 ' HB1' ' CD2' ' A' ' 82' ' ' TYR . . . -49.49 -44.56 46.18 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.098 . . . . 0.0 109.265 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -42.67 -29.25 0.28 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.632 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 45.0 m-20 -103.03 -82.75 0.49 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 6.0 mt -92.51 124.79 36.81 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.463 ' CD2' ' HB1' ' A' ' 78' ' ' ALA . 5.4 t80 -125.35 99.24 5.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.983 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . 0.412 HD23 ' N ' ' A' ' 85' ' ' LYS . 6.3 tt -163.26 156.87 19.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.327 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -50.5 -78.04 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . 0.412 ' N ' HD23 ' A' ' 83' ' ' LEU . 4.8 mmtp -83.19 71.14 10.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 86' ' ' ALA . . . . . 0.506 ' O ' ' CB ' ' A' ' 87' ' ' VAL . . . -165.42 81.14 0.33 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 1.146 . . . . 0.0 109.293 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.506 ' CB ' ' O ' ' A' ' 86' ' ' ALA . 0.4 OUTLIER 85.78 169.67 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.154 . . . . 0.0 109.303 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . 0.505 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 0.3 OUTLIER 160.37 -24.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 0.0 110.299 179.963 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.486 ' CD1' ' HB3' ' A' ' 73' ' ' PHE . 4.7 mt 68.91 118.27 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 2.2 t-160 -127.9 142.97 51.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.546 1.154 . . . . 0.0 109.609 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.537 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.6 p90 -91.84 156.05 17.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 0.0 111.024 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . 0.534 ' O ' ' C ' ' A' ' 93' ' ' LYS . 60.0 t -154.77 79.1 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.472 1.108 . . . . 0.0 109.31 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . 0.534 ' C ' ' O ' ' A' ' 92' ' ' VAL . 6.1 ptpt -30.12 -45.86 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 94' ' ' ASP . . . . . 0.466 ' CB ' ' O ' ' A' ' 93' ' ' LYS . 2.4 p30 158.99 52.59 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.45 1.093 . . . . 0.0 109.332 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.418 ' HB2' ' O ' ' A' ' 94' ' ' ASP . 0.0 OUTLIER 75.25 -51.71 0.66 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 109.295 -179.978 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -170.56 -48.12 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 0.0 109.284 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.3 pt -154.18 27.56 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.31 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . 0.462 ' CA ' ' HB2' ' A' ' 94' ' ' ASP . 6.0 t70 45.92 29.6 0.76 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.278 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 45.29 78.85 0.06 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.266 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . 0.561 ' O ' ' CB ' ' A' ' 101' ' ' MET . . . -138.55 -67.4 0.47 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 101' ' ' MET . . . . . 0.561 ' CB ' ' O ' ' A' ' 100' ' ' ALA . 4.0 tpt . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 111.019 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.462 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 2.4 tttt . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.306 -0.628 . . . . 0.0 109.306 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . 0.462 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 2.9 mt-10 -167.9 54.61 0.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 110.336 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 33.5 mtt180 42.0 -151.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 110.311 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.529 ' O ' ' CB ' ' A' ' 12' ' ' ASP . 0.4 OUTLIER -44.26 -40.62 5.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.302 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.437 ' CB ' ' O ' ' A' ' 7' ' ' GLU . 0.2 OUTLIER -42.08 -73.26 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 110.312 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 14.4 t-20 -46.04 -31.28 2.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 0.0 109.296 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' ASP . . . . . 0.529 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 0.8 OUTLIER -62.34 -50.27 72.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.519 1.137 . . . . 0.0 109.315 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.472 ' CD1' ' O ' ' A' ' 9' ' ' LEU . 4.1 mp -61.83 -35.93 70.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.279 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.422 ' N ' ' CD1' ' A' ' 14' ' ' ILE . 1.1 mp -63.36 -48.83 85.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.286 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 6.9 ttt180 -69.01 -16.93 63.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 110.296 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.424 ' CD1' ' CG1' ' A' ' 76' ' ' VAL . 0.5 OUTLIER -66.68 -68.62 0.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.264 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.539 HD13 ' CD1' ' A' ' 73' ' ' PHE . 1.8 mm -55.69 -26.92 20.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 109.304 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 6.2 t30 -68.12 -53.12 27.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 109.292 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.573 ' O ' HG13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -55.02 -22.22 14.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 110.273 180.0 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.495 ' CG2' ' N ' ' A' ' 21' ' ' VAL . 0.6 OUTLIER -78.56 -69.89 0.53 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.376 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.495 ' N ' ' CG2' ' A' ' 20' ' ' THR . 98.2 t -33.53 -49.55 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.118 . . . . 0.0 109.307 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.573 HG13 ' O ' ' A' ' 19' ' ' ARG . 1.1 pp -53.74 107.19 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.3 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.551 ' CB ' ' O ' ' A' ' 22' ' ' ILE . 2.2 t-160 91.89 -16.56 0.16 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.6 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.472 ' N ' ' O ' ' A' ' 21' ' ' VAL . 1.0 OUTLIER -113.87 177.71 4.54 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.552 ' CD1' ' CB ' ' A' ' 69' ' ' ALA . 4.1 mm 74.46 85.18 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.472 1.107 . . . . 0.0 109.281 179.932 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -36.84 121.61 0.78 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 111.021 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.43 ' O ' ' C ' ' A' ' 28' ' ' GLU . 0.2 OUTLIER 61.82 95.14 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 109.335 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.43 ' C ' ' O ' ' A' ' 27' ' ' ASN . 1.0 OUTLIER -35.64 121.79 0.63 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 110.311 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.438 HG23 ' N ' ' A' ' 30' ' ' VAL . 0.9 OUTLIER -146.59 -69.69 0.25 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 110.384 -179.962 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' VAL . . . . . 0.612 ' HB ' ' CE1' ' A' ' 66' ' ' PHE . 2.4 m -60.0 -15.24 8.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.32 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -51.36 -19.69 1.43 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 109.288 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' THR . . . . . 0.51 ' OG1' ' CE1' ' A' ' 54' ' ' TYR . 9.6 t -82.3 -52.17 7.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 110.381 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . 0.424 ' N ' ' CG2' ' A' ' 32' ' ' THR . . . -57.3 147.59 34.96 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.566 1.166 . . . . 0.0 110.976 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 19.7 p-80 -138.28 11.92 2.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 0.776 . . . . 0.0 109.615 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.512 ' O ' ' CG2' ' A' ' 36' ' ' THR . 11.4 t 70.22 -58.71 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.111 . . . . 0.0 109.264 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.512 ' CG2' ' O ' ' A' ' 35' ' ' VAL . 1.0 OUTLIER 69.0 24.15 6.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.158 . . . . 0.0 110.415 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' HIS . . . . . 0.407 ' O ' ' O ' ' A' ' 38' ' ' VAL . 0.1 OUTLIER -161.98 -84.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 0.0 109.572 -179.973 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.489 ' CG2' HG11 ' A' ' 35' ' ' VAL . 1.0 OUTLIER 61.81 128.26 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.107 . . . . 0.0 109.302 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . 0.439 ' CB ' ' HB ' ' A' ' 48' ' ' THR . 0.0 OUTLIER -119.55 148.55 43.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.315 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.526 HD12 ' CD2' ' A' ' 44' ' ' LEU . 1.1 mm? -101.32 102.18 12.98 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.519 1.137 . . . . 0.0 109.351 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' SER . . . . . 0.782 ' O ' ' O ' ' A' ' 42' ' ' ASP . 57.8 m -87.29 106.82 18.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 110.05 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.782 ' O ' ' O ' ' A' ' 41' ' ' SER . 4.7 m-20 18.12 110.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.092 . . . . 0.0 109.307 -179.914 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . 0.544 ' O ' ' N ' ' A' ' 45' ' ' LEU . 27.8 m-20 53.2 45.38 28.72 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.477 1.111 . . . . 0.0 109.268 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.526 ' CD2' HD12 ' A' ' 40' ' ' LEU . 0.0 OUTLIER 37.66 27.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 179.927 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.564 ' HB2' ' O ' ' A' ' 42' ' ' ASP . 0.9 OUTLIER -61.98 -12.63 19.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.117 . . . . 0.0 109.329 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.539 ' HB2' ' CB ' ' A' ' 41' ' ' SER . 50.7 m-70 -159.43 94.24 1.16 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.617 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 62.9 t -79.36 104.24 7.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.547 ' CG2' ' CG2' ' A' ' 92' ' ' VAL . 61.6 m -78.91 94.29 5.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 0.0 110.434 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.45 ' CA ' HG13 ' A' ' 35' ' ' VAL . 28.2 m -88.63 115.61 28.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.271 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' TYR . . . . . 0.471 ' CE1' ' CG2' ' A' ' 48' ' ' THR . 11.3 m-85 -95.32 58.61 2.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 110.969 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.582 HD11 ' CE1' ' A' ' 66' ' ' PHE . 55.5 mt -40.49 124.24 1.95 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 109.304 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . 0.716 ' O ' ' C ' ' A' ' 53' ' ' CYS . 26.7 t70 -131.0 6.77 4.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.246 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.716 ' C ' ' O ' ' A' ' 52' ' ' ASP . 38.3 m 8.74 72.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.571 1.169 . . . . 0.0 108.338 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . 0.702 ' CD1' ' C ' ' A' ' 53' ' ' CYS . 0.1 OUTLIER 38.02 72.4 0.13 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.464 1.102 . . . . 0.0 110.988 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . 0.585 ' O ' ' CB ' ' A' ' 56' ' ' ARG . 1.8 t-20 86.0 -18.32 0.35 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . 0.585 ' CB ' ' O ' ' A' ' 55' ' ' ASN . 0.1 OUTLIER 90.96 21.95 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 110.343 -179.953 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 15.8 mt-10 -64.44 -17.94 64.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 110.311 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -127.34 0.14 6.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 110.291 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . 0.518 ' CG2' ' N ' ' A' ' 60' ' ' ASP . 0.2 OUTLIER -48.42 -53.13 6.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 0.0 109.342 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' ASP . . . . . 0.518 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.3 OUTLIER -38.43 -42.6 0.75 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 9.3 mmt85 -80.38 -42.55 22.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 110.295 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.568 ' CG2' ' SG ' ' A' ' 53' ' ' CYS . 23.5 t -64.82 -67.65 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 109.302 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 63' ' ' VAL . . . . . 0.506 ' N ' ' O ' ' A' ' 59' ' ' ILE . 11.1 t -44.54 -45.58 2.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 109.275 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -55.03 -42.65 81.77 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.514 1.134 . . . . 0.0 110.961 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -74.4 -37.73 63.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 0.772 . . . . 0.0 109.286 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 66' ' ' PHE . . . . . 0.612 ' CE1' ' HB ' ' A' ' 30' ' ' VAL . 1.9 m-85 -55.74 -24.49 35.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 110.989 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -68.43 -57.45 5.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.329 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 12.1 mt-30 -76.71 0.99 18.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 110.315 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . 0.552 ' CB ' ' CD1' ' A' ' 25' ' ' ILE . . . -108.22 -8.93 15.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.265 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -52.84 -19.33 2.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -75.59 -56.29 4.66 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.505 1.128 . . . . 0.0 110.986 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . 0.469 HG21 ' CD1' ' A' ' 25' ' ' ILE . 14.4 m -56.58 -42.74 76.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.504 0.767 . . . . 0.0 109.288 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 73' ' ' PHE . . . . . 0.539 ' CD1' HD13 ' A' ' 17' ' ' ILE . 19.7 m-30 -58.53 -49.39 77.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 110.983 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 74' ' ' SER . . . . . 0.4 ' CB ' ' HG2' ' A' ' 88' ' ' GLN . 64.1 p -61.6 -36.75 81.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 110.007 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 75' ' ' ARG . . . . . 0.418 ' HA ' ' HB2' ' A' ' 78' ' ' ALA . 1.8 ttt85 -58.46 -32.91 69.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.107 . . . . 0.0 110.293 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 76' ' ' VAL . . . . . 0.424 ' CG1' ' CD1' ' A' ' 16' ' ' LEU . 74.2 t -59.45 -68.77 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 109.28 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . 0.496 ' CB ' HG23 ' A' ' 87' ' ' VAL . 1.0 OUTLIER -53.07 -23.44 7.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 109.268 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . 0.465 ' O ' ' O ' ' A' ' 82' ' ' TYR . . . -65.93 -57.65 7.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 43.1 t-80 -71.78 -3.78 24.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.599 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -90.56 -68.63 0.77 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 0.0 109.302 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.434 ' O ' ' O ' ' A' ' 82' ' ' TYR . 60.2 mt -116.23 -114.46 0.33 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.281 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.614 ' CD2' ' O ' ' A' ' 85' ' ' LYS . 0.4 OUTLIER -43.93 171.86 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 111.0 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -70.91 -36.17 72.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.337 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . 0.427 ' O ' ' O ' ' A' ' 87' ' ' VAL . . . -175.51 -45.51 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.315 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . 0.614 ' O ' ' CD2' ' A' ' 82' ' ' TYR . 3.0 mptp? -73.91 170.6 15.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 86' ' ' ALA . . . . . 0.48 ' O ' ' HB ' ' A' ' 87' ' ' VAL . . . 69.81 7.7 6.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.307 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.496 HG23 ' CB ' ' A' ' 77' ' ' LEU . 5.8 p 177.22 108.48 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 109.261 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . 0.409 ' O ' ' O ' ' A' ' 89' ' ' ILE . 1.4 mt-30 -137.36 22.98 2.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.277 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.483 ' CD1' HD11 ' A' ' 77' ' ' LEU . 0.2 OUTLIER 61.48 142.19 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.284 179.981 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 3.6 t60 -105.44 144.38 32.29 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.57 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.572 ' CE2' ' HB3' ' A' ' 66' ' ' PHE . 0.3 OUTLIER -105.99 127.13 52.95 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 111.001 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . 0.547 ' CG2' ' CG2' ' A' ' 48' ' ' THR . 5.1 t -139.2 149.56 23.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 109.279 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . 0.4 ' O ' ' OD1' ' A' ' 94' ' ' ASP . 1.8 mttt -125.27 -52.98 1.62 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.277 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 94' ' ' ASP . . . . . 0.416 ' OD1' ' NH2' ' A' ' 56' ' ' ARG . 4.4 m-20 -166.09 60.85 0.1 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -86.17 47.38 1.45 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.548 1.155 . . . . 0.0 109.309 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -160.34 28.05 0.16 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 109.345 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . 0.451 ' CG2' ' N ' ' A' ' 98' ' ' ASP . 0.6 OUTLIER -73.89 -53.38 17.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.282 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . 0.451 ' N ' ' CG2' ' A' ' 97' ' ' ILE . 0.5 OUTLIER 169.72 -31.5 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 109.32 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 99' ' ' ASN . . . . . 0.424 ' O ' ' CB ' ' A' ' 100' ' ' ALA . 4.1 t30 -166.8 39.78 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.331 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . 0.424 ' CB ' ' O ' ' A' ' 99' ' ' ASN . . . 78.59 159.97 0.19 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 111.044 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 2.8 mtpp . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . 0.55 ' HG2' ' N ' ' A' ' 8' ' ' ARG . 0.6 OUTLIER -174.55 -56.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.273 -179.951 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.55 ' N ' ' HG2' ' A' ' 7' ' ' GLU . 3.1 mtp180 45.73 -173.47 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 110.309 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.537 ' O ' ' CD1' ' A' ' 13' ' ' ILE . 0.3 OUTLIER -58.29 -24.41 59.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.326 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -53.05 -62.51 1.61 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 110.279 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . 0.477 ' CB ' ' HG3' ' A' ' 7' ' ' GLU . 0.9 OUTLIER -59.7 -29.76 68.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 -180.0 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 5.5 t0 -61.38 -48.84 79.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.537 ' CD1' ' O ' ' A' ' 9' ' ' LEU . 2.7 mp -59.53 -58.03 8.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.8 mp -47.71 -46.97 11.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.309 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 18.4 ttp85 -65.07 -24.43 67.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.548 1.155 . . . . 0.0 110.325 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.471 ' HG ' ' CG1' ' A' ' 76' ' ' VAL . 2.7 tp -61.87 -59.71 4.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 0.0 109.323 179.943 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.531 HD13 ' CG ' ' A' ' 73' ' ' PHE . 2.1 mm -53.27 -37.86 29.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.116 . . . . 0.0 109.278 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 9.7 t-20 -62.68 -41.07 98.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.2 -39.35 66.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 110.299 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.506 ' O ' ' CG ' ' A' ' 24' ' ' GLU . 0.4 OUTLIER -77.24 -36.77 54.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 110.404 -179.984 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.428 ' HA ' HG12 ' A' ' 25' ' ' ILE . 71.5 t -71.04 -4.81 4.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.547 1.154 . . . . 0.0 109.332 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 8.9 mm -47.01 -62.49 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.292 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 4.6 t60 -155.03 37.8 0.4 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.606 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.506 ' CG ' ' O ' ' A' ' 20' ' ' THR . 11.6 mm-40 -113.87 -16.66 12.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 110.279 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.567 HD12 ' CE1' ' A' ' 73' ' ' PHE . 6.9 mm -99.4 67.13 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . 0.577 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 11.6 m-85 -35.87 143.83 0.06 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 111.028 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.577 ' CB ' ' O ' ' A' ' 26' ' ' TYR . 25.9 t30 88.73 -19.78 0.19 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 109.304 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.476 ' O ' ' O ' ' A' ' 27' ' ' ASN . 1.2 tt0 47.89 103.08 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 110.287 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.552 ' O ' ' CG2' ' A' ' 32' ' ' THR . 0.9 OUTLIER -146.12 -74.47 0.22 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.142 . . . . 0.0 110.379 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' VAL . . . . . 0.666 ' HB ' ' CE1' ' A' ' 66' ' ' PHE . 10.3 m -39.39 -29.83 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.289 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 0.467 ' N ' ' C ' ' A' ' 29' ' ' THR . 1.1 tttt -50.68 -21.56 1.66 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 109.279 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' THR . . . . . 0.552 ' CG2' ' O ' ' A' ' 29' ' ' THR . 3.3 t -81.16 -34.13 32.64 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.112 . . . . 0.0 110.436 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . 0.511 ' O ' ' CB ' ' A' ' 34' ' ' HIS . . . -33.79 -86.4 0.01 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.493 1.12 . . . . 0.0 110.986 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.691 ' O ' ' C ' ' A' ' 35' ' ' VAL . 0.4 OUTLIER 88.24 62.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 0.757 . . . . 0.0 109.602 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.691 ' C ' ' O ' ' A' ' 34' ' ' HIS . 65.2 t -11.68 -73.05 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.333 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.593 ' CG2' ' O ' ' A' ' 35' ' ' VAL . 11.1 t 56.2 28.68 13.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 110.403 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -168.94 -81.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.652 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.51 ' CG2' HG12 ' A' ' 35' ' ' VAL . 1.0 OUTLIER 64.02 146.88 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 0.0 109.278 179.935 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . 0.425 ' HA ' ' CE ' ' A' ' 39' ' ' LYS . 0.0 OUTLIER -127.47 86.79 2.53 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.473 ' CD1' ' O ' ' A' ' 43' ' ' ASP . 1.6 mm? -67.13 90.15 0.2 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.281 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' SER . . . . . 0.501 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 43.9 m -87.22 130.26 34.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 109.978 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.501 ' CB ' ' O ' ' A' ' 41' ' ' SER . 2.0 t0 82.21 -68.85 0.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.284 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . 0.473 ' O ' ' CD1' ' A' ' 40' ' ' LEU . 0.5 OUTLIER -169.75 -49.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.492 ' CD1' HD21 ' A' ' 81' ' ' LEU . 0.4 OUTLIER -174.52 29.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.444 ' O ' ' HA ' ' A' ' 87' ' ' VAL . 5.3 mt -104.04 -30.32 10.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.12 . . . . 0.0 109.305 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.48 ' CB ' ' HB2' ' A' ' 41' ' ' SER . 2.0 m-70 -126.06 88.41 2.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.606 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 54.9 t -100.12 109.0 23.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.45 1.094 . . . . 0.0 109.308 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.406 ' O ' ' HA ' ' A' ' 38' ' ' VAL . 1.1 m -97.99 100.35 11.68 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.123 . . . . 0.0 110.366 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.5 HG21 ' CE2' ' A' ' 66' ' ' PHE . 20.8 m -82.12 136.59 22.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 109.292 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' TYR . . . . . 0.634 ' O ' ' N ' ' A' ' 52' ' ' ASP . 4.2 m-85 -99.77 -4.6 30.26 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.55 1.156 . . . . 0.0 110.974 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.625 ' CD2' ' CZ ' ' A' ' 66' ' ' PHE . 1.1 mt 53.77 -78.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . 0.72 ' O ' ' C ' ' A' ' 53' ' ' CYS . 3.2 t70 78.85 6.04 2.3 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.318 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.72 ' C ' ' O ' ' A' ' 52' ' ' ASP . 13.3 t 9.18 -99.85 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.105 . . . . 0.0 108.266 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . 0.485 ' N ' ' SG ' ' A' ' 53' ' ' CYS . 2.4 m-85 -142.83 72.04 1.36 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.507 1.13 . . . . 0.0 110.998 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . 0.429 ' CB ' ' O ' ' A' ' 54' ' ' TYR . 1.1 t30 77.51 17.67 1.43 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 109.306 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . 0.44 ' HA ' ' HB ' ' A' ' 59' ' ' ILE . 0.0 OUTLIER 66.35 26.0 10.31 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.506 1.129 . . . . 0.0 110.277 179.964 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 -82.04 -24.71 35.18 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.459 1.099 . . . . 0.0 110.334 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.426 ' O ' ' N ' ' A' ' 61' ' ' ARG . 0.5 OUTLIER -123.25 2.25 9.16 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.522 1.139 . . . . 0.0 110.301 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . 0.484 ' CG2' ' N ' ' A' ' 60' ' ' ASP . 1.1 tp -43.16 -51.34 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.438 1.086 . . . . 0.0 109.266 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' ASP . . . . . 0.484 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.2 OUTLIER -40.05 -38.43 0.73 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.255 -179.957 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . 0.426 ' N ' ' O ' ' A' ' 58' ' ' GLN . 3.0 mmm180 -80.18 -42.46 23.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.441 1.088 . . . . 0.0 110.289 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.503 ' CG1' ' HA ' ' A' ' 30' ' ' VAL . 21.6 t -65.7 -65.3 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 63' ' ' VAL . . . . . 0.453 ' N ' ' O ' ' A' ' 59' ' ' ILE . 95.2 t -50.88 -38.94 18.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.313 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -61.97 -35.08 90.87 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.489 1.118 . . . . 0.0 111.058 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . 0.479 ' HB2' ' CG1' ' A' ' 30' ' ' VAL . . . -77.11 -42.76 36.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 0.749 . . . . 0.0 109.32 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 66' ' ' PHE . . . . . 0.666 ' CE1' ' HB ' ' A' ' 30' ' ' VAL . 3.7 m-85 -56.38 -23.49 38.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 110.946 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 53.7 t30 -76.86 41.5 0.28 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.287 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . 0.474 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 8.1 pt20 178.64 -29.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 110.357 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . 0.495 ' HB3' ' CD1' ' A' ' 25' ' ' ILE . . . -76.02 -19.79 58.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 3.0 pttp -47.99 -21.4 0.44 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 109.339 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.439 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -61.85 -51.81 54.66 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.523 1.139 . . . . 0.0 110.982 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . 0.424 HG21 ' N ' ' A' ' 73' ' ' PHE . 16.3 m -71.53 -40.78 72.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.51 0.771 . . . . 0.0 109.35 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 73' ' ' PHE . . . . . 0.567 ' CE1' HD12 ' A' ' 25' ' ' ILE . 17.8 m-30 -57.08 -56.73 17.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 111.018 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 74' ' ' SER . . . . . 0.496 ' O ' ' CB ' ' A' ' 78' ' ' ALA . 8.4 m -58.27 -28.95 65.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 0.0 110.034 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 75' ' ' ARG . . . . . . . . . . . . . 4.0 ttm180 -73.12 -25.84 61.0 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.089 . . . . 0.0 110.298 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 76' ' ' VAL . . . . . 0.471 ' CG1' ' HG ' ' A' ' 16' ' ' LEU . 84.1 t -65.25 -57.23 11.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . 0.548 ' CD2' HG21 ' A' ' 87' ' ' VAL . 0.4 OUTLIER -71.18 -43.15 68.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 109.292 -179.971 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . 0.496 ' CB ' ' O ' ' A' ' 74' ' ' SER . . . -53.03 -41.03 64.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 0.0 109.275 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . 0.415 ' C ' ' O ' ' A' ' 78' ' ' ALA . 20.2 t-160 -38.27 -31.02 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.639 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . 0.454 ' N ' ' O ' ' A' ' 78' ' ' ALA . 4.2 m-20 -119.76 -73.84 0.63 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.346 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.492 HD21 ' CD1' ' A' ' 44' ' ' LEU . 0.1 OUTLIER -38.0 -90.98 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.334 179.995 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.47 ' O ' ' HB3' ' A' ' 83' ' ' LEU . 0.4 OUTLIER 71.27 -139.9 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.095 . . . . 0.0 111.003 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . 0.543 ' O ' ' C ' ' A' ' 84' ' ' ALA . 7.2 tt 71.32 165.06 0.29 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . 0.543 ' C ' ' O ' ' A' ' 83' ' ' LEU . . . -29.4 -68.16 0.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.51 -76.6 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 86' ' ' ALA . . . . . 0.456 ' O ' ' C ' ' A' ' 87' ' ' VAL . . . 62.84 94.61 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 109.288 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.548 HG21 ' CD2' ' A' ' 77' ' ' LEU . 0.2 OUTLIER -35.42 140.89 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 109.341 179.969 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . 0.453 ' HA ' ' CB ' ' A' ' 74' ' ' SER . 0.6 OUTLIER -125.88 -1.26 7.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 110.325 179.978 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.467 HD13 ' CD1' ' A' ' 17' ' ' ILE . 1.6 mt 60.64 129.89 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 20.6 t60 -117.01 124.39 49.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.588 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . . . . . . . . . 8.0 p90 -74.09 147.8 42.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.984 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . 0.473 ' CG1' ' N ' ' A' ' 93' ' ' LYS . 44.2 t -153.73 165.09 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.493 1.121 . . . . 0.0 109.283 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . 0.473 ' N ' ' CG1' ' A' ' 92' ' ' VAL . 0.0 OUTLIER -124.68 -53.28 1.68 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.145 . . . . 0.0 109.331 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 94' ' ' ASP . . . . . 0.406 ' O ' ' C ' ' A' ' 95' ' ' LYS . 5.9 t0 -157.28 50.68 0.46 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.11 . . . . 0.0 109.256 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 94' ' ' ASP . 22.2 tttt 39.77 54.07 2.54 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.105 . . . . 0.0 109.312 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . 0.528 ' O ' ' N ' ' A' ' 99' ' ' ASN . . . 53.33 65.07 1.62 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . 0.497 ' C ' ' O ' ' A' ' 96' ' ' ALA . 1.4 pp 33.08 69.55 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.337 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . 0.492 ' O ' ' C ' ' A' ' 99' ' ' ASN . 54.9 m-20 38.07 46.6 0.85 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.276 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 99' ' ' ASN . . . . . 0.528 ' N ' ' O ' ' A' ' 96' ' ' ALA . 3.4 m120 33.46 60.46 0.48 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.337 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -112.43 163.0 14.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 2.1 ttp . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 111.015 -179.979 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.538 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 3.1 tptm . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . 0.538 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 20.0 mt-10 -166.65 -71.16 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 110.31 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 65.18 -152.67 0.27 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.296 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.444 ' O ' ' CD1' ' A' ' 13' ' ' ILE . 0.6 OUTLIER -68.8 -34.17 75.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -46.58 -53.75 10.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 110.306 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . 0.468 ' O ' ' C ' ' A' ' 12' ' ' ASP . 2.7 t30 -66.17 -56.82 9.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.314 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' ASP . . . . . 0.468 ' C ' ' O ' ' A' ' 11' ' ' ASN . 0.6 OUTLIER -35.34 -39.8 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.421 1.075 . . . . 0.0 109.297 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.444 ' CD1' ' O ' ' A' ' 9' ' ' LEU . 4.9 mt -71.33 -56.47 10.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.446 ' N ' ' O ' ' A' ' 11' ' ' ASN . 1.7 mp -47.88 -55.16 2.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.296 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.2 ttm180 -61.34 -26.94 68.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 110.273 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.435 HD23 ' CG1' ' A' ' 76' ' ' VAL . 2.1 tp -58.17 -72.72 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.329 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.417 HD13 ' CD1' ' A' ' 73' ' ' PHE . 1.3 mm -46.93 -29.1 1.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 -65.27 -53.18 47.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.337 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.16 -26.55 11.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 110.29 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.514 ' O ' ' N ' ' A' ' 24' ' ' GLU . 0.6 OUTLIER -72.67 -70.45 0.35 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 110.387 179.965 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.491 ' N ' ' CG2' ' A' ' 20' ' ' THR . 22.0 t -40.98 -26.77 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 0.0 109.281 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.457 ' N ' ' O ' ' A' ' 20' ' ' THR . 9.3 mm -68.38 -60.46 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.095 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -94.15 20.77 7.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.433 1.083 . . . . 0.0 109.61 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.514 ' N ' ' O ' ' A' ' 20' ' ' THR . 11.8 mp0 -153.06 -174.63 5.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 0.0 110.281 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.47 ' O ' ' ND2' ' A' ' 27' ' ' ASN . 1.9 mm 53.46 65.27 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . 0.508 ' O ' ' CG ' ' A' ' 27' ' ' ASN . 8.4 m-85 -62.79 93.44 0.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 111.007 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.522 ' ND2' ' N ' ' A' ' 27' ' ' ASN . 0.1 OUTLIER 155.11 0.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 109.332 -179.962 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.478 ' N ' HD21 ' A' ' 27' ' ' ASN . 15.8 pt-20 36.52 41.86 0.18 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 110.25 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.495 ' CG2' ' HG3' ' A' ' 61' ' ' ARG . 0.8 OUTLIER -85.75 -76.31 0.34 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.531 1.145 . . . . 0.0 110.389 -179.984 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' VAL . . . . . 0.722 ' HB ' ' CE2' ' A' ' 66' ' ' PHE . 2.9 m -46.0 -25.25 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 0.429 ' N ' ' C ' ' A' ' 29' ' ' THR . 0.0 OUTLIER -54.71 -17.89 3.98 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.531 1.145 . . . . 0.0 109.252 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' THR . . . . . 0.473 HG21 ' CB ' ' A' ' 53' ' ' CYS . 8.5 t -75.09 -42.43 56.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.38 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . 0.51 ' O ' ' CB ' ' A' ' 34' ' ' HIS . . . -53.23 -84.97 0.02 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.478 1.112 . . . . 0.0 110.99 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.51 ' CB ' ' O ' ' A' ' 33' ' ' GLY . 4.1 t-80 88.6 4.22 0.23 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 0.753 . . . . 0.0 109.565 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.573 ' HA ' ' N ' ' A' ' 51' ' ' LEU . 7.1 t 67.24 -68.63 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.332 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.547 ' CG2' ' C ' ' A' ' 35' ' ' VAL . 0.7 OUTLIER 67.74 11.55 8.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 110.397 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -151.75 -80.9 0.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 109.605 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.525 ' CG2' HG13 ' A' ' 35' ' ' VAL . 0.5 OUTLIER 66.16 124.32 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.88 98.15 6.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.276 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -62.65 98.03 0.11 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' SER . . . . . 0.489 ' CB ' ' O ' ' A' ' 46' ' ' HIS . 2.5 t -87.15 125.4 34.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 110.011 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.451 ' HB2' ' O ' ' A' ' 41' ' ' SER . 0.5 OUTLIER 66.48 -87.88 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 109.294 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . 0.458 ' O ' ' CB ' ' A' ' 44' ' ' LEU . 5.5 m-20 -167.61 61.39 0.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.458 ' CB ' ' O ' ' A' ' 43' ' ' ASP . 0.5 OUTLIER 85.23 -7.52 0.88 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.317 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.468 HD23 ' CA ' ' A' ' 86' ' ' ALA . 0.4 OUTLIER -58.69 -41.76 87.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 -179.958 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.489 ' O ' ' CB ' ' A' ' 41' ' ' SER . 11.2 m-70 -142.63 91.1 2.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.595 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 24.8 t -85.45 94.59 4.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.451 ' CG2' HG22 ' A' ' 92' ' ' VAL . 16.4 m -79.28 99.08 6.92 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 0.0 110.381 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.486 ' CG2' HD23 ' A' ' 51' ' ' LEU . 35.8 m -86.38 128.24 39.63 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.097 . . . . 0.0 109.252 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' TYR . . . . . . . . . . . . . 5.7 m-85 -86.96 12.14 11.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 111.004 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.681 ' CD2' ' CZ ' ' A' ' 66' ' ' PHE . 6.5 mt 40.76 -102.55 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.146 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . 0.444 ' O ' ' O ' ' A' ' 33' ' ' GLY . 0.3 OUTLIER 76.41 96.43 0.07 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 0.0 109.328 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.473 ' CB ' HG21 ' A' ' 32' ' ' THR . 23.0 p -82.25 174.45 11.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 108.286 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' TYR . . . . . 0.512 ' CD1' ' N ' ' A' ' 54' ' ' TYR . 0.0 OUTLIER -83.06 28.25 0.52 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.105 . . . . 0.0 110.959 -179.952 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . 0.506 ' OD1' ' CD1' ' A' ' 54' ' ' TYR . 31.0 m120 -164.22 -113.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.313 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 2.6 tpt180 178.28 -31.85 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 0.0 110.294 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.529 ' CG ' ' OE1' ' A' ' 58' ' ' GLN . 13.2 pt-20 -81.65 16.75 1.64 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 110.331 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.688 ' O ' ' HG2' ' A' ' 61' ' ' ARG . 0.0 OUTLIER -118.8 -39.04 3.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.509 1.13 . . . . 0.0 110.313 -179.958 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . 0.5 ' C ' ' O ' ' A' ' 58' ' ' GLN . 0.4 OUTLIER -31.78 -48.87 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 179.969 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' ASP . . . . . 0.435 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.8 OUTLIER -41.53 -45.92 3.39 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 1.113 . . . . 0.0 109.32 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . 0.688 ' HG2' ' O ' ' A' ' 58' ' ' GLN . 12.0 ptt180 -78.56 -29.59 46.37 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 110.276 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.499 ' CG1' ' HA ' ' A' ' 30' ' ' VAL . 14.5 t -69.99 -63.3 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.104 . . . . 0.0 109.335 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 63' ' ' VAL . . . . . 0.444 ' N ' ' O ' ' A' ' 59' ' ' ILE . 53.5 t -54.38 -40.28 47.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 109.3 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -67.4 -32.33 79.05 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.504 1.128 . . . . 0.0 111.054 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . 0.427 ' HB1' HG23 ' A' ' 29' ' ' THR . . . -77.22 -44.01 31.55 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 0.751 . . . . 0.0 109.336 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 66' ' ' PHE . . . . . 0.722 ' CE2' ' HB ' ' A' ' 30' ' ' VAL . 2.0 m-85 -56.19 -27.2 53.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 111.043 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -72.84 -41.71 64.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 11.6 mt-30 -76.65 -17.63 59.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.465 1.103 . . . . 0.0 110.278 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . 0.609 ' O ' ' N ' ' A' ' 71' ' ' GLY . . . -79.54 -77.84 0.17 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . 0.578 ' O ' ' C ' ' A' ' 71' ' ' GLY . 3.7 ttmt 33.71 -90.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.289 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.609 ' N ' ' O ' ' A' ' 69' ' ' ALA . . . -20.39 -55.33 0.01 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.46 1.1 . . . . 0.0 111.0 -179.955 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . 0.487 ' CG2' ' HB1' ' A' ' 69' ' ' ALA . 13.5 m -56.47 -64.16 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.509 0.77 . . . . 0.0 109.31 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 73' ' ' PHE . . . . . 0.566 ' CE2' ' HB3' ' A' ' 69' ' ' ALA . 15.1 m-30 -48.18 -52.6 20.12 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 111.021 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 8.7 t -56.34 -32.79 65.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 109.986 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 75' ' ' ARG . . . . . . . . . . . . . 1.3 ttp180 -60.98 -36.98 80.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.306 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 76' ' ' VAL . . . . . 0.435 ' CG1' HD23 ' A' ' 16' ' ' LEU . 94.7 t -54.53 -67.84 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . 0.458 ' CD1' HG13 ' A' ' 89' ' ' ILE . 0.6 OUTLIER -54.74 -25.05 25.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.346 179.989 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -58.94 -45.44 90.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.324 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -46.89 -27.85 1.39 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.536 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 66.6 m-20 -98.67 -85.11 0.39 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.517 1.136 . . . . 0.0 109.281 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.448 HD13 ' CG1' ' A' ' 87' ' ' VAL . 30.1 mt -93.5 -166.38 1.5 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.521 ' O ' ' CB ' ' A' ' 83' ' ' LEU . 0.9 OUTLIER -165.85 168.49 15.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 111.04 179.951 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . 0.521 ' CB ' ' O ' ' A' ' 82' ' ' TYR . 0.1 OUTLIER 89.26 136.99 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 109.271 179.965 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . 0.417 ' N ' HD23 ' A' ' 83' ' ' LEU . . . -45.96 -69.27 0.14 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.288 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.23 68.46 0.5 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 86' ' ' ALA . . . . . 0.489 ' O ' ' CG1' ' A' ' 87' ' ' VAL . . . -168.21 -46.12 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.489 ' CG1' ' O ' ' A' ' 86' ' ' ALA . 30.8 m -157.47 139.03 5.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.281 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 29.8 tt0 -178.32 122.48 0.1 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 110.324 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.464 ' CD1' ' HB3' ' A' ' 73' ' ' PHE . 19.3 mt -74.68 125.62 34.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 109.314 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 8.7 t60 -100.98 136.75 40.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.613 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 91' ' ' PHE . . . . . 0.541 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.3 p90 -94.35 136.64 34.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 111.0 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . 0.517 ' CG1' ' N ' ' A' ' 93' ' ' LYS . 3.2 t -137.52 164.88 28.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.286 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . 0.517 ' N ' ' CG1' ' A' ' 92' ' ' VAL . 2.5 ptpt -151.6 -44.24 0.11 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.278 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 94' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -173.25 60.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 109.272 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 3.0 tptt -81.85 47.8 1.14 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.562 1.164 . . . . 0.0 109.298 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -80.49 -24.59 39.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.332 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.2 pt -149.74 23.12 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.121 . . . . 0.0 109.335 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 28.4 t0 71.57 15.6 6.03 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.483 1.114 . . . . 0.0 109.256 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 17.2 t30 47.03 75.1 0.13 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 109.268 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -102.5 -51.27 3.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.125 . . . . 0.0 109.262 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 14.1 ptm . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.482 1.114 . . . . 0.0 110.988 -179.998 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 7.5 mt-10 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.321 -0.252 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 49.09 -168.79 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 110.271 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.506 ' O ' ' CB ' ' A' ' 12' ' ' ASP . 0.4 OUTLIER -42.75 -42.8 3.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.562 1.163 . . . . 0.0 109.347 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.684 ' HA ' HD12 ' A' ' 13' ' ' ILE . 15.3 tt0 -40.79 -67.92 0.21 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 110.311 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 9.3 t30 -47.86 -34.14 8.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.298 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' ASP . . . . . 0.506 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 1.0 OUTLIER -61.02 -47.73 85.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.293 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.684 HD12 ' HA ' ' A' ' 10' ' ' GLU . 3.2 mt -60.97 -41.46 89.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.547 1.154 . . . . 0.0 109.295 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.463 ' CG1' HG11 ' A' ' 38' ' ' VAL . 1.5 mp -60.62 -46.09 96.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.316 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 12.2 ttt180 -67.11 -24.69 65.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.327 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.749 HD23 ' CG1' ' A' ' 76' ' ' VAL . 0.2 OUTLIER -63.18 -62.08 1.94 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 109.301 179.963 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.799 HD12 ' CD1' ' A' ' 73' ' ' PHE . 1.4 mm -51.98 -34.36 17.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 46.7 t30 -63.91 -51.84 62.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.33 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -49.0 -30.36 5.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 0.0 110.283 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.638 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.3 OUTLIER -74.28 -62.77 1.4 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.443 1.09 . . . . 0.0 110.4 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.638 ' N ' HG22 ' A' ' 20' ' ' THR . 77.6 t -38.57 -30.22 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 109.345 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.535 ' O ' ' CB ' ' A' ' 23' ' ' HIS . 46.6 mm -71.59 100.17 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 0.0 109.289 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.535 ' CB ' ' O ' ' A' ' 22' ' ' ILE . 0.8 OUTLIER 90.99 -7.59 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.591 180.0 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.404 ' HB2' ' O ' ' A' ' 20' ' ' THR . 58.6 mm-40 -116.74 179.63 3.96 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 110.279 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.771 HG21 HG22 ' A' ' 30' ' ' VAL . 4.7 mm 70.29 88.89 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 109.331 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 3.2 m-85 -37.8 122.05 0.95 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 111.008 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' ASN . . . . . 0.427 ' O ' ' C ' ' A' ' 28' ' ' GLU . 15.2 t30 59.44 94.35 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.427 ' C ' ' O ' ' A' ' 27' ' ' ASN . 1.5 tm-20 -35.96 121.53 0.66 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 110.318 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 29' ' ' THR . . . . . 1.017 ' O ' HG22 ' A' ' 32' ' ' THR . 0.9 OUTLIER -146.51 -67.8 0.27 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 110.398 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 30' ' ' VAL . . . . . 0.982 ' HA ' HG13 ' A' ' 62' ' ' VAL . 16.4 m -54.33 -18.9 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.77 -15.98 14.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 32' ' ' THR . . . . . 1.017 HG22 ' O ' ' A' ' 29' ' ' THR . 10.1 t -93.93 -28.7 15.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.1 . . . . 0.0 110.388 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 33' ' ' GLY . . . . . 0.431 ' O ' ' CB ' ' A' ' 34' ' ' HIS . . . -37.15 -92.0 0.01 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.499 1.124 . . . . 0.0 111.009 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.431 ' CB ' ' O ' ' A' ' 33' ' ' GLY . 0.9 OUTLIER 82.32 85.98 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 0.775 . . . . 0.0 109.595 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.889 HG11 ' HB ' ' A' ' 38' ' ' VAL . 3.2 t -64.23 156.76 5.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.272 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 36' ' ' THR . . . . . 0.422 ' O ' ' OG1' ' A' ' 36' ' ' THR . 0.0 OUTLIER -132.4 8.02 4.25 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 110.393 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 37' ' ' HIS . . . . . 0.636 ' H ' HG12 ' A' ' 35' ' ' VAL . 1.6 t-160 -145.53 -64.39 0.33 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.615 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.889 ' HB ' HG11 ' A' ' 35' ' ' VAL . 2.8 p 40.19 90.66 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.98 128.73 33.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.518 1.136 . . . . 0.0 109.287 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.943 HD12 ' O ' ' A' ' 43' ' ' ASP . 2.2 mm? -90.64 114.11 26.32 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 41' ' ' SER . . . . . 0.508 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 0.2 OUTLIER -87.44 109.01 19.27 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.543 1.152 . . . . 0.0 109.977 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 42' ' ' ASP . . . . . 0.508 ' CB ' ' O ' ' A' ' 41' ' ' SER . 0.8 OUTLIER 82.12 -69.32 0.07 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 109.349 -179.962 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 43' ' ' ASP . . . . . 0.943 ' O ' HD12 ' A' ' 40' ' ' LEU . 3.4 t0 -169.84 -53.25 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.333 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.905 HD23 ' O ' ' A' ' 43' ' ' ASP . 1.8 mt -149.89 18.87 0.89 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 109.316 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.54 HD23 ' C ' ' A' ' 86' ' ' ALA . 1.2 mt -75.57 -60.54 2.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.363 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.504 ' HB2' ' CB ' ' A' ' 41' ' ' SER . 9.4 m-70 -126.46 145.93 50.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 109.61 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 47' ' ' VAL . . . . . 0.7 HG12 HG23 ' A' ' 38' ' ' VAL . 3.8 t -132.29 97.43 2.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.102 . . . . 0.0 109.303 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.987 HG23 ' CG2' ' A' ' 92' ' ' VAL . 22.4 m -79.28 83.9 5.27 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 1.112 . . . . 0.0 110.379 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.474 HG23 ' O ' ' A' ' 49' ' ' VAL . 34.5 m -78.99 111.22 15.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 0.0 109.265 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 50' ' ' TYR . . . . . . . . . . . . . 3.5 m-85 -67.09 -28.44 68.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 111.021 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.639 HD11 ' CE1' ' A' ' 66' ' ' PHE . 6.0 mt 63.22 137.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.445 1.091 . . . . 0.0 109.257 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 7.8 t0 -152.99 73.5 1.0 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.301 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 20.1 p -71.06 -148.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 108.326 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 1.5 m-85 -43.67 -64.65 0.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 111.003 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 55' ' ' ASN . . . . . 0.425 ' O ' ' CB ' ' A' ' 56' ' ' ARG . 4.4 t30 -167.51 35.02 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 0.0 109.338 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 56' ' ' ARG . . . . . 0.425 ' CB ' ' O ' ' A' ' 55' ' ' ASN . 0.4 OUTLIER 78.44 -0.51 2.53 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.51 1.131 . . . . 0.0 110.305 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -81.77 -12.62 58.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.461 1.1 . . . . 0.0 110.314 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -120.72 -5.91 9.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.314 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 59' ' ' ILE . . . . . 0.592 HG13 HG23 ' A' ' 63' ' ' VAL . 0.6 OUTLIER -46.76 -52.69 3.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 60' ' ' ASP . . . . . 0.482 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 1.0 OUTLIER -40.69 -36.99 0.67 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.433 1.083 . . . . 0.0 109.328 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 61' ' ' ARG . . . . . 0.423 ' O ' HG21 ' A' ' 29' ' ' THR . 0.3 OUTLIER -80.95 -45.08 17.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 110.294 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 0.982 HG13 ' HA ' ' A' ' 30' ' ' VAL . 25.1 t -64.75 -64.88 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.493 1.121 . . . . 0.0 109.273 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 63' ' ' VAL . . . . . 0.765 HG21 ' HD3' ' A' ' 93' ' ' LYS . 56.0 t -48.57 -45.79 14.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -60.0 -30.08 69.34 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.467 1.104 . . . . 0.0 111.0 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 65' ' ' ALA . . . . . 0.576 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.13 -43.26 34.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 0.764 . . . . 0.0 109.314 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 66' ' ' PHE . . . . . 0.639 ' CE1' HD11 ' A' ' 51' ' ' LEU . 7.4 m-85 -56.04 -25.93 46.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.154 . . . . 0.0 111.04 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -60.53 -57.56 12.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.284 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 14.0 pt20 -76.65 -25.32 53.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.143 . . . . 0.0 110.296 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 69' ' ' ALA . . . . . 0.698 ' HB1' ' CD1' ' A' ' 25' ' ' ILE . . . -80.15 -1.5 40.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.565 1.165 . . . . 0.0 109.316 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 29.4 tttt -63.18 -12.64 29.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.278 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -80.02 -60.39 2.43 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.515 1.134 . . . . 0.0 111.048 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.49 HG21 ' CD1' ' A' ' 25' ' ' ILE . 18.2 m -56.63 -48.07 81.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.49 0.759 . . . . 0.0 109.286 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 73' ' ' PHE . . . . . 0.83 ' HB3' HD12 ' A' ' 89' ' ' ILE . 20.0 m-30 -52.56 -57.39 10.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 110.993 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 5.6 m -54.86 -30.25 57.37 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.997 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 75' ' ' ARG . . . . . 0.591 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 0.2 OUTLIER -66.73 -33.88 76.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.141 . . . . 0.0 110.305 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 76' ' ' VAL . . . . . 0.749 ' CG1' HD23 ' A' ' 16' ' ' LEU . 97.6 t -52.35 -63.83 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.15 . . . . 0.0 109.314 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.521 HD11 HG13 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -60.04 -24.35 64.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.285 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.591 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -66.36 -36.44 82.89 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 30.7 t60 -49.64 -21.98 1.19 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.446 1.091 . . . . 0.0 109.569 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 62.0 m-80 -102.32 -79.1 0.53 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 109.297 -179.934 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.761 HD22 ' HB1' ' A' ' 86' ' ' ALA . 0.0 OUTLIER -76.9 -163.52 0.35 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 179.946 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 82' ' ' TYR . . . . . 0.488 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 11.0 p90 -173.74 71.17 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 111.005 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 83' ' ' LEU . . . . . 0.959 HD23 ' N ' ' A' ' 84' ' ' ALA . 5.5 tt -163.79 143.53 8.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.135 . . . . 0.0 109.29 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 84' ' ' ALA . . . . . 0.959 ' N ' HD23 ' A' ' 83' ' ' LEU . . . -53.48 -70.08 0.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 13.4 mmtt -80.95 72.0 7.93 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.545 1.153 . . . . 0.0 109.327 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 86' ' ' ALA . . . . . 0.761 ' HB1' HD22 ' A' ' 81' ' ' LEU . . . -159.53 -43.96 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.537 ' O ' ' CB ' ' A' ' 88' ' ' GLN . 1.0 OUTLIER -141.31 155.38 20.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.086 . . . . 0.0 109.301 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 88' ' ' GLN . . . . . 0.537 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 3.7 mt-30 158.25 142.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 110.286 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.83 HD12 ' HB3' ' A' ' 73' ' ' PHE . 54.9 mt -98.96 147.76 6.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.148 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 90' ' ' HIS . . . . . 0.43 ' O ' ' O ' ' A' ' 47' ' ' VAL . 2.6 t-80 -126.25 128.8 47.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.601 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 91' ' ' PHE . . . . . 0.567 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.0 OUTLIER -79.8 135.38 36.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 110.959 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 92' ' ' VAL . . . . . 0.987 ' CG2' HG23 ' A' ' 48' ' ' THR . 6.0 t -139.77 152.87 22.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 93' ' ' LYS . . . . . 0.765 ' HD3' HG21 ' A' ' 63' ' ' VAL . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 109.34 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 7' ' ' GLU . . . . . 0.403 ' O ' ' ND2' ' A' ' 11' ' ' ASN . 9.6 mt-10 . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.266 -0.272 . . . . 0.0 110.266 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.481 ' CG ' ' H ' ' A' ' 9' ' ' LEU . 0.0 OUTLIER -61.86 -104.54 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 110.317 179.979 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.497 ' O ' ' CB ' ' A' ' 12' ' ' ASP . 0.4 OUTLIER -45.71 -47.11 15.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.492 ' HA ' HD12 ' A' ' 13' ' ' ILE . 1.1 mp0 -37.71 -68.41 0.15 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 110.326 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' ASN . . . . . 0.403 ' ND2' ' O ' ' A' ' 7' ' ' GLU . 53.8 m-20 -46.47 -37.99 8.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 109.338 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' ASP . . . . . 0.774 ' O ' HD23 ' A' ' 16' ' ' LEU . 1.2 t70 -57.51 -50.58 72.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.1 . . . . 0.0 109.327 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.492 HD12 ' HA ' ' A' ' 10' ' ' GLU . 2.9 mt -60.41 -35.14 60.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.321 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.1 mp -63.44 -45.71 97.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.495 1.122 . . . . 0.0 109.299 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 3.5 ttt180 -69.01 -22.67 64.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 110.276 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.774 HD23 ' O ' ' A' ' 12' ' ' ASP . 3.5 mm? -65.67 -57.38 8.21 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.098 . . . . 0.0 109.318 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.712 ' O ' HG23 ' A' ' 21' ' ' VAL . 1.9 mm -56.61 -33.68 40.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 4.1 t-20 -67.07 -43.34 82.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.268 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.02 -36.7 63.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 1.088 . . . . 0.0 110.309 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -77.39 -38.88 48.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.145 . . . . 0.0 110.355 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.712 HG23 ' O ' ' A' ' 17' ' ' ILE . 92.3 t -68.56 -7.9 8.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.443 ' HA ' HD13 ' A' ' 22' ' ' ILE . 18.1 mm -47.23 -60.66 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 109.323 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 18.8 t-160 -150.35 27.51 0.75 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 109.6 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.515 ' CA ' ' OE1' ' A' ' 24' ' ' GLU . 0.1 OUTLIER -122.25 33.1 5.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.451 1.094 . . . . 0.0 110.266 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.907 HG21 HG22 ' A' ' 30' ' ' VAL . 25.2 mm -144.7 95.87 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.105 . . . . 0.0 109.279 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' TYR . . . . . 0.501 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 4.0 t80 -35.04 95.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.995 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 27' ' ' ASN . . . . . 0.501 ' CB ' ' O ' ' A' ' 26' ' ' TYR . 5.4 t30 81.99 131.02 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.431 1.082 . . . . 0.0 109.317 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 20.4 mt-10 -67.88 61.61 0.07 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.31 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 29' ' ' THR . . . . . 1.003 ' O ' HG22 ' A' ' 32' ' ' THR . 1.1 m -87.76 -76.0 0.39 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 110.402 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' VAL . . . . . 1.023 ' HA ' HG13 ' A' ' 62' ' ' VAL . 3.9 m -51.38 -21.49 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 0.0 109.345 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 31' ' ' LYS . . . . . 0.409 ' HB2' ' CG1' ' A' ' 21' ' ' VAL . 4.0 tttt -59.34 -15.73 18.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' THR . . . . . 1.003 HG22 ' O ' ' A' ' 29' ' ' THR . 9.0 t -93.42 -33.7 13.74 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.445 1.091 . . . . 0.0 110.444 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 33' ' ' GLY . . . . . 0.532 ' HA3' HG11 ' A' ' 62' ' ' VAL . . . -59.89 157.43 26.54 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.477 1.11 . . . . 0.0 111.031 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.543 ' O ' ' CB ' ' A' ' 52' ' ' ASP . 0.0 OUTLIER -156.5 114.62 3.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 0.78 . . . . 0.0 109.566 179.975 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.748 ' C ' HG23 ' A' ' 36' ' ' THR . 40.4 t -63.44 -62.74 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 36' ' ' THR . . . . . 0.748 HG23 ' C ' ' A' ' 35' ' ' VAL . 0.6 OUTLIER 64.97 9.49 5.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.097 . . . . 0.0 110.409 -179.984 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 37' ' ' HIS . . . . . 0.602 ' H ' HG12 ' A' ' 35' ' ' VAL . 1.5 t-80 -161.02 43.42 0.17 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.639 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.536 HG23 HG12 ' A' ' 49' ' ' VAL . 9.4 p -73.37 122.81 27.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.092 . . . . 0.0 109.375 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 39' ' ' LYS . . . . . 0.498 ' CE ' ' O ' ' A' ' 40' ' ' LEU . 0.0 OUTLIER -86.41 98.43 11.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.271 -179.949 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 1.007 ' CD2' HG22 ' A' ' 47' ' ' VAL . 0.3 OUTLIER -90.4 129.25 36.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 179.98 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 41' ' ' SER . . . . . 0.608 ' N ' HD13 ' A' ' 40' ' ' LEU . 1.2 t -152.97 148.68 27.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.96 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 42' ' ' ASP . . . . . 0.59 ' O ' ' CB ' ' A' ' 43' ' ' ASP . 9.3 t0 82.92 15.22 0.37 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 109.296 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 43' ' ' ASP . . . . . 0.59 ' CB ' ' O ' ' A' ' 42' ' ' ASP . 16.7 t0 89.45 -32.57 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.268 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.615 ' O ' HG23 ' A' ' 47' ' ' VAL . 0.9 OUTLIER 168.67 -30.82 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 179.981 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 1.01 HD22 ' O ' ' A' ' 86' ' ' ALA . 0.1 OUTLIER -35.22 -38.17 0.09 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.299 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.416 ' N ' ' O ' ' A' ' 44' ' ' LEU . 31.7 m-70 -119.38 125.64 49.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 109.574 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 47' ' ' VAL . . . . . 1.007 HG22 ' CD2' ' A' ' 40' ' ' LEU . 76.2 t -137.06 98.73 1.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 109.319 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.681 HG22 ' CE1' ' A' ' 50' ' ' TYR . 1.1 m -85.15 112.07 20.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 110.435 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.641 HG23 ' O ' ' A' ' 49' ' ' VAL . 16.3 m -107.71 97.82 6.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.527 1.142 . . . . 0.0 109.318 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 50' ' ' TYR . . . . . 0.681 ' CE1' HG22 ' A' ' 48' ' ' THR . 43.8 m-85 -67.72 -28.44 67.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.992 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 1.018 HD11 ' CE1' ' A' ' 66' ' ' PHE . 5.5 mt 68.75 140.32 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 52' ' ' ASP . . . . . 0.543 ' CB ' ' O ' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -147.25 60.98 1.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.276 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.774 ' SG ' HG21 ' A' ' 62' ' ' VAL . 5.9 m -60.7 -160.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.469 1.106 . . . . 0.0 108.282 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 54' ' ' TYR . . . . . 0.75 ' CD1' ' NE2' ' A' ' 58' ' ' GLN . 1.3 m-85 -36.46 -68.66 0.13 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 110.954 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 63.2 t-20 -167.58 -43.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.444 1.09 . . . . 0.0 109.26 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -177.54 -36.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 110.327 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -62.8 -14.97 51.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 110.304 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.75 ' NE2' ' CD1' ' A' ' 54' ' ' TYR . 0.1 OUTLIER -110.53 -37.15 5.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 110.305 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 59' ' ' ILE . . . . . 0.646 HG13 HG23 ' A' ' 63' ' ' VAL . 0.2 OUTLIER -42.19 -53.97 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 109.34 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 60' ' ' ASP . . . . . 0.505 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 30.4 m-20 -41.34 -38.96 1.3 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 61' ' ' ARG . . . . . 0.426 ' N ' ' O ' ' A' ' 58' ' ' GLN . 5.7 mmp_? -78.78 -47.01 17.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 110.333 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 1.023 HG13 ' HA ' ' A' ' 30' ' ' VAL . 13.1 t -64.59 -67.59 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.452 1.095 . . . . 0.0 109.31 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 63' ' ' VAL . . . . . 0.646 HG23 HG13 ' A' ' 59' ' ' ILE . 87.3 t -48.38 -41.25 10.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.232 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -59.89 -36.96 91.8 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.536 1.148 . . . . 0.0 111.032 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 65' ' ' ALA . . . . . 0.641 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.07 -41.71 41.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 0.753 . . . . 0.0 109.315 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 66' ' ' PHE . . . . . 1.018 ' CE1' HD11 ' A' ' 51' ' ' LEU . 5.0 m-85 -56.1 -25.11 44.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 111.031 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 67' ' ' ASN . . . . . 0.417 ' O ' ' HB3' ' A' ' 68' ' ' GLN . 52.5 m-20 -77.75 43.81 0.43 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.156 . . . . 0.0 109.289 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 68' ' ' GLN . . . . . 0.468 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 10.9 pt20 176.04 -27.67 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 110.287 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 69' ' ' ALA . . . . . 0.724 ' HB1' ' CD1' ' A' ' 25' ' ' ILE . . . -75.99 -24.06 55.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 70' ' ' LYS . . . . . 0.441 ' HA ' ' CD2' ' A' ' 73' ' ' PHE . 9.8 ttpt -44.68 -24.86 0.23 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.143 . . . . 0.0 109.349 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.442 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -59.83 -49.41 78.83 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.502 1.126 . . . . 0.0 110.989 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.826 ' O ' HG23 ' A' ' 76' ' ' VAL . 16.9 m -74.52 -39.56 47.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.492 0.76 . . . . 0.0 109.313 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 73' ' ' PHE . . . . . 0.886 ' HB3' HD12 ' A' ' 89' ' ' ILE . 16.6 m-30 -55.35 -58.43 7.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 110.967 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 74' ' ' SER . . . . . 0.462 ' HA ' ' CD1' ' A' ' 77' ' ' LEU . 95.6 p -62.78 -29.51 70.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 109.989 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 75' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.02 -20.85 64.15 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.544 1.152 . . . . 0.0 110.335 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 76' ' ' VAL . . . . . 0.826 HG23 ' O ' ' A' ' 72' ' ' VAL . 95.8 t -68.32 -61.92 1.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.694 HD11 HG13 ' A' ' 89' ' ' ILE . 0.0 OUTLIER -62.24 -22.79 66.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.327 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.565 ' HB1' ' HB2' ' A' ' 82' ' ' TYR . . . -66.71 -53.95 28.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.309 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -42.24 -28.35 0.19 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.139 . . . . 0.0 109.558 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 80' ' ' ASN . . . . . 0.429 ' N ' ' C ' ' A' ' 78' ' ' ALA . 0.5 OUTLIER -77.47 -54.36 6.52 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -118.65 -61.24 1.68 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.566 1.166 . . . . 0.0 109.275 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 82' ' ' TYR . . . . . 0.565 ' HB2' ' HB1' ' A' ' 78' ' ' ALA . 2.3 t80 56.88 112.36 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.458 1.099 . . . . 0.0 110.989 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 83' ' ' LEU . . . . . 0.92 ' HB3' ' HB2' ' A' ' 86' ' ' ALA . 6.8 tt -163.97 167.95 19.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.114 . . . . 0.0 109.334 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 84' ' ' ALA . . . . . 0.597 ' N ' HD23 ' A' ' 83' ' ' LEU . . . -37.19 -39.33 0.25 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.145 . . . . 0.0 109.323 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 85' ' ' LYS . . . . . 0.546 ' H ' HD23 ' A' ' 83' ' ' LEU . 0.0 OUTLIER -157.74 57.81 0.49 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 86' ' ' ALA . . . . . 1.01 ' O ' HD22 ' A' ' 45' ' ' LEU . . . -90.82 -33.32 15.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.154 . . . . 0.0 109.307 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.576 HG21 ' HB2' ' A' ' 77' ' ' LEU . 33.1 m -155.8 171.38 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.293 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 88' ' ' GLN . . . . . 0.442 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 1.6 mt-30 164.51 112.08 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 110.301 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.886 HD12 ' HB3' ' A' ' 73' ' ' PHE . 90.4 mt -74.57 122.21 27.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 2.4 t-80 -99.13 128.8 45.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.596 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 91' ' ' PHE . . . . . 0.531 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.6 p90 -80.32 138.0 36.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.12 . . . . 0.0 110.991 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 92' ' ' VAL . . . . . 0.632 HG21 HG23 ' A' ' 48' ' ' THR . 7.7 t -139.02 164.39 25.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.574 1.171 . . . . 0.0 109.285 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 93' ' ' LYS . . . . . 0.504 ' N ' ' CG1' ' A' ' 92' ' ' VAL . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 109.328 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' GLU . . . . . 0.462 ' CB ' ' HB2' ' A' ' 11' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.259 -0.274 . . . . 0.0 110.259 . . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.402 ' C ' ' O ' ' A' ' 7' ' ' GLU . 22.4 mtt-85 38.63 -148.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 110.312 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.574 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.5 OUTLIER -51.96 -41.96 62.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.518 ' O ' HD13 ' A' ' 14' ' ' ILE . 0.3 OUTLIER -37.84 -62.09 0.58 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.105 . . . . 0.0 110.27 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 11' ' ' ASN . . . . . 0.462 ' HB2' ' CB ' ' A' ' 7' ' ' GLU . 3.1 t-20 -56.32 -55.46 33.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.413 1.071 . . . . 0.0 109.322 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' ASP . . . . . 0.446 ' C ' ' O ' ' A' ' 11' ' ' ASN . 0.8 OUTLIER -36.97 -48.8 0.79 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.303 179.964 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.574 HD12 ' O ' ' A' ' 9' ' ' LEU . 3.5 mt -62.68 -51.49 71.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 109.304 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.518 HD13 ' O ' ' A' ' 10' ' ' GLU . 1.7 mp -49.97 -59.7 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.477 1.11 . . . . 0.0 109.288 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 5.9 ttp85 -60.68 -15.23 26.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 110.282 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.495 ' CB ' ' O ' ' A' ' 13' ' ' ILE . 6.4 tp -65.93 -66.88 0.49 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.316 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 1.017 HD12 ' CD1' ' A' ' 73' ' ' PHE . 2.1 mm -52.38 -31.55 15.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.261 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 5.1 m-20 -65.32 -52.62 52.73 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 0.0 109.247 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -47.35 -35.3 7.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 110.301 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.679 ' O ' ' HB2' ' A' ' 24' ' ' GLU . 0.4 OUTLIER -77.11 -57.55 3.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 110.391 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.787 HG22 HG13 ' A' ' 25' ' ' ILE . 77.4 t -35.98 -26.78 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 109.326 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.608 ' N ' ' O ' ' A' ' 20' ' ' THR . 33.0 mm -45.52 -94.55 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.173 . . . . 0.0 109.317 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.477 ' N ' HG22 ' A' ' 22' ' ' ILE . 1.2 t-80 -96.55 45.8 1.06 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.598 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.679 ' HB2' ' O ' ' A' ' 20' ' ' THR . 2.3 mp0 -131.53 -64.42 0.8 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.282 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.787 HG13 HG22 ' A' ' 21' ' ' VAL . 2.2 mm -74.65 63.12 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 109.28 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' TYR . . . . . 0.528 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 2.3 t80 -45.55 99.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 111.017 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' ASN . . . . . 0.533 ' O ' ' CG ' ' A' ' 28' ' ' GLU . 0.6 OUTLIER 153.79 -16.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.566 1.166 . . . . 0.0 109.307 -179.958 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.533 ' CG ' ' O ' ' A' ' 27' ' ' ASN . 5.1 pt-20 50.24 32.69 6.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.133 . . . . 0.0 110.279 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.492 HG21 ' O ' ' A' ' 61' ' ' ARG . 1.0 OUTLIER -81.27 -71.48 0.47 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 110.365 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 30' ' ' VAL . . . . . 1.005 ' HA ' HG13 ' A' ' 62' ' ' VAL . 2.5 m -57.2 -12.55 1.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.259 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 31' ' ' LYS . . . . . 0.613 ' O ' ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -65.16 -5.9 7.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 32' ' ' THR . . . . . 0.49 HG22 ' O ' ' A' ' 29' ' ' THR . 12.1 t -98.28 -34.26 10.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 110.431 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 33' ' ' GLY . . . . . 0.548 ' O ' ' HB2' ' A' ' 34' ' ' HIS . . . -53.57 -108.47 0.01 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.487 1.117 . . . . 0.0 110.965 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.613 ' CE1' ' O ' ' A' ' 31' ' ' LYS . 24.5 m170 87.0 108.91 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 0.775 . . . . 0.0 109.57 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.8 HG22 ' H ' ' A' ' 51' ' ' LEU . 42.5 t -60.29 152.66 5.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.09 . . . . 0.0 109.29 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 36' ' ' THR . . . . . 0.51 HG23 ' CB ' ' A' ' 52' ' ' ASP . 30.1 p -116.69 -2.7 11.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.116 . . . . 0.0 110.401 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 37' ' ' HIS . . . . . 0.774 ' H ' HG12 ' A' ' 35' ' ' VAL . 0.7 OUTLIER -145.49 -64.07 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.604 -179.966 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.758 HG23 HG11 ' A' ' 35' ' ' VAL . 0.5 OUTLIER 72.03 121.01 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.25 99.38 9.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.285 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.7 mm? -70.34 160.21 32.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 109.329 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 41' ' ' SER . . . . . 0.477 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 1.1 m -153.47 125.27 7.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.996 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 42' ' ' ASP . . . . . 0.477 ' CB ' ' O ' ' A' ' 41' ' ' SER . 0.6 OUTLIER 80.02 -72.05 0.07 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.347 -179.975 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 19.8 p-10 -169.97 -56.89 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 1.2 pp -156.06 19.5 0.37 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.641 HD23 ' O ' ' A' ' 86' ' ' ALA . 4.6 mt -87.95 -60.12 2.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.331 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.415 ' HB2' ' CB ' ' A' ' 41' ' ' SER . 16.5 m-70 -103.22 115.27 30.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.58 1.175 . . . . 0.0 109.619 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 47' ' ' VAL . . . . . 0.456 HG12 HG13 ' A' ' 49' ' ' VAL . 41.6 t -123.47 102.05 10.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.319 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.624 HG23 HG21 ' A' ' 92' ' ' VAL . 23.9 m -79.1 91.84 4.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.411 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.837 HG22 ' O ' ' A' ' 90' ' ' HIS . 24.0 m -90.6 119.7 38.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.115 . . . . 0.0 109.274 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 50' ' ' TYR . . . . . 0.431 ' O ' ' CB ' ' A' ' 51' ' ' LEU . 4.4 m-85 -77.38 -34.2 55.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.53 1.144 . . . . 0.0 110.982 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 1.046 HD13 ' CE1' ' A' ' 66' ' ' PHE . 2.4 mt 82.8 -48.52 0.16 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.295 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 52' ' ' ASP . . . . . 0.51 ' CB ' HG23 ' A' ' 36' ' ' THR . 7.7 t70 45.59 61.23 2.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 109.289 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.853 ' SG ' HG11 ' A' ' 62' ' ' VAL . 1.8 m -84.94 79.93 9.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.46 1.1 . . . . 0.0 108.306 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 54' ' ' TYR . . . . . 0.459 ' O ' ' HB2' ' A' ' 55' ' ' ASN . 8.6 m-85 38.95 72.15 0.14 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.477 1.111 . . . . 0.0 111.015 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 55' ' ' ASN . . . . . 0.459 ' HB2' ' O ' ' A' ' 54' ' ' TYR . 0.7 OUTLIER 70.11 -84.27 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.309 -179.97 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 56' ' ' ARG . . . . . 0.516 ' CD ' ' O ' ' A' ' 56' ' ' ARG . 0.0 OUTLIER 178.58 35.64 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 0.0 110.27 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 12.3 mt-10 -81.94 -20.9 37.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 110.31 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.579 ' O ' HG23 ' A' ' 62' ' ' VAL . 0.0 OUTLIER -129.69 4.32 5.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.1 . . . . 0.0 110.303 -179.997 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 59' ' ' ILE . . . . . 0.701 HG13 HG23 ' A' ' 63' ' ' VAL . 0.3 OUTLIER -47.13 -53.13 3.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.131 . . . . 0.0 109.358 179.958 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 60' ' ' ASP . . . . . 0.503 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 12.8 t0 -43.18 -37.09 1.95 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 109.256 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 61' ' ' ARG . . . . . 0.492 ' O ' HG21 ' A' ' 29' ' ' THR . 7.9 mmm180 -79.94 -48.14 13.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 110.328 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 1.005 HG13 ' HA ' ' A' ' 30' ' ' VAL . 4.8 t -63.51 -67.22 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.259 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 63' ' ' VAL . . . . . 0.701 HG23 HG13 ' A' ' 59' ' ' ILE . 91.0 t -47.96 -46.04 12.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.12 . . . . 0.0 109.341 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -59.2 -38.02 92.6 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.513 1.133 . . . . 0.0 110.961 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 65' ' ' ALA . . . . . 0.588 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -76.97 -39.91 48.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 0.754 . . . . 0.0 109.331 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 66' ' ' PHE . . . . . 1.046 ' CE1' HD13 ' A' ' 51' ' ' LEU . 2.2 m-85 -56.02 -23.81 35.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.104 . . . . 0.0 110.987 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.1 t30 -61.61 -63.07 1.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 -72.79 -3.45 25.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.271 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 69' ' ' ALA . . . . . 0.683 ' HB1' ' CZ ' ' A' ' 73' ' ' PHE . . . -80.71 -29.92 36.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.14 . . . . 0.0 109.309 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 70' ' ' LYS . . . . . 0.497 ' O ' ' CB ' ' A' ' 74' ' ' SER . 6.8 mtpt -40.2 -27.75 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.468 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -67.45 -60.79 5.56 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.488 1.118 . . . . 0.0 110.996 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.637 ' O ' HG23 ' A' ' 76' ' ' VAL . 29.2 m -62.85 -48.09 89.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.507 0.769 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 73' ' ' PHE . . . . . 1.017 ' CD1' HD12 ' A' ' 17' ' ' ILE . 19.2 m-30 -56.79 -59.25 5.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 0.0 111.005 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 74' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 70' ' ' LYS . 16.5 t -57.81 -24.47 57.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 110.027 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 75' ' ' ARG . . . . . 0.447 ' HA ' ' HB3' ' A' ' 78' ' ' ALA . 5.1 ttm180 -77.1 -30.0 55.12 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.471 1.107 . . . . 0.0 110.285 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 76' ' ' VAL . . . . . 0.637 HG23 ' O ' ' A' ' 72' ' ' VAL . 72.0 t -57.06 -54.18 33.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.264 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.683 ' H ' HD12 ' A' ' 77' ' ' LEU . 0.4 OUTLIER -70.91 -31.02 67.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.311 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 80' ' ' ASN . . . -57.6 -40.29 78.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.545 1.153 . . . . 0.0 109.327 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 79' ' ' HIS . . . . . 0.409 ' C ' ' O ' ' A' ' 78' ' ' ALA . 3.3 t-80 -38.79 -30.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.117 . . . . 0.0 109.572 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 80' ' ' ASN . . . . . 0.449 ' N ' ' O ' ' A' ' 78' ' ' ALA . 25.3 m120 -104.25 -76.88 0.59 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 0.0 109.31 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.671 ' HB3' ' HB1' ' A' ' 86' ' ' ALA . 2.4 mm? -64.07 148.4 49.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.151 . . . . 0.0 109.336 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 82' ' ' TYR . . . . . 0.486 ' CD2' ' O ' ' A' ' 82' ' ' TYR . 8.6 p90 -139.15 34.16 2.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 110.982 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 83' ' ' LEU . . . . . 0.728 ' HB3' ' HB2' ' A' ' 86' ' ' ALA . 1.2 tt -112.52 159.73 18.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.286 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -45.26 -85.94 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 85' ' ' LYS . . . . . 0.468 ' N ' HD23 ' A' ' 83' ' ' LEU . 0.1 OUTLIER -83.08 52.18 2.12 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.463 1.102 . . . . 0.0 109.286 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 86' ' ' ALA . . . . . 0.728 ' HB2' ' HB3' ' A' ' 83' ' ' LEU . . . -90.79 -30.77 16.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 109.251 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.547 HG21 ' HB2' ' A' ' 77' ' ' LEU . 2.0 m -150.3 169.47 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.148 . . . . 0.0 109.293 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 88' ' ' GLN . . . . . 0.523 ' N ' HG23 ' A' ' 87' ' ' VAL . 0.0 OUTLIER 162.54 100.07 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.544 1.152 . . . . 0.0 110.336 179.989 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.848 HD12 ' HB3' ' A' ' 73' ' ' PHE . 58.4 mt -74.44 127.61 36.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.315 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 90' ' ' HIS . . . . . 0.837 ' O ' HG22 ' A' ' 49' ' ' VAL . 2.9 t-80 -93.34 137.03 33.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.61 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 91' ' ' PHE . . . . . 0.551 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 0.8 OUTLIER -99.26 133.91 42.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 111.041 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 92' ' ' VAL . . . . . 0.624 HG21 HG23 ' A' ' 48' ' ' THR . 63.3 t -146.48 166.23 7.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.12 . . . . 0.0 109.262 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 93' ' ' LYS . . . . . 0.502 ' N ' HG12 ' A' ' 92' ' ' VAL . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.108 . . . . 0.0 109.315 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 7' ' ' GLU . . . . . 0.435 ' HB3' ' CB ' ' A' ' 10' ' ' GLU . 3.0 tt0 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.333 -0.247 . . . . 0.0 110.333 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 14.3 ttt85 -77.03 -67.1 0.74 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 110.332 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.468 ' O ' ' N ' ' A' ' 12' ' ' ASP . 0.5 OUTLIER -51.72 -59.76 3.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.138 . . . . 0.0 109.305 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 1.002 ' HA ' HD12 ' A' ' 13' ' ' ILE . 0.1 OUTLIER -43.92 -55.51 4.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 110.294 -179.997 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 23.0 t-20 -57.95 -28.77 64.61 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.471 1.107 . . . . 0.0 109.327 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' ASP . . . . . 0.721 ' O ' HD13 ' A' ' 16' ' ' LEU . 0.3 OUTLIER -69.4 -36.38 76.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.101 . . . . 0.0 109.319 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 1.002 HD12 ' HA ' ' A' ' 10' ' ' GLU . 4.7 mt -71.09 -52.12 29.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.278 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.539 HD11 ' CG1' ' A' ' 38' ' ' VAL . 1.8 mp -57.01 -48.09 82.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 109.316 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 3.9 ttm180 -68.28 -20.86 64.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 110.334 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.721 HD13 ' O ' ' A' ' 12' ' ' ASP . 1.1 tp -62.77 -56.05 21.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 109.277 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.56 HD11 ' HA ' ' A' ' 73' ' ' PHE . 0.8 OUTLIER -57.8 -41.66 80.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 109.286 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 18' ' ' ASN . . . . . 0.423 ' O ' ' N ' ' A' ' 20' ' ' THR . 1.1 t30 -57.2 -67.74 0.29 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 109.324 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.678 ' HA ' HD12 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -41.41 -27.21 0.08 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 110.28 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.578 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.6 OUTLIER -76.42 -63.84 1.24 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 110.364 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.976 HG13 ' HB ' ' A' ' 25' ' ' ILE . 96.0 t -43.77 -26.2 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.546 1.153 . . . . 0.0 109.298 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.678 HD12 ' HA ' ' A' ' 19' ' ' ARG . 59.2 mt -60.4 -77.81 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.309 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 43.1 m-70 -94.64 37.14 1.14 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 109.584 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 1.042 ' CG ' HG11 ' A' ' 72' ' ' VAL . 13.2 tp10 -141.7 -61.27 0.47 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 110.305 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.976 ' HB ' HG13 ' A' ' 21' ' ' VAL . 0.9 OUTLIER -103.33 34.06 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 109.267 -179.957 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 26' ' ' TYR . . . . . 0.564 ' O ' ' C ' ' A' ' 27' ' ' ASN . 0.1 OUTLIER -48.7 138.43 10.91 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.5 1.125 . . . . 0.0 111.006 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 27' ' ' ASN . . . . . 0.564 ' C ' ' O ' ' A' ' 26' ' ' TYR . 24.9 t30 27.62 66.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.331 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.97 ' HB2' HG22 ' A' ' 25' ' ' ILE . 1.8 mm-40 -121.15 -74.57 0.61 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 110.287 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.934 ' O ' HG22 ' A' ' 32' ' ' THR . 0.7 OUTLIER -176.79 -66.1 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.148 . . . . 0.0 110.404 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 30' ' ' VAL . . . . . 0.965 ' HA ' HG13 ' A' ' 62' ' ' VAL . 6.9 m -44.76 -24.56 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 31' ' ' LYS . . . . . 0.708 ' O ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -61.76 -0.78 0.5 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 109.315 179.984 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 32' ' ' THR . . . . . 0.934 HG22 ' O ' ' A' ' 29' ' ' THR . 8.9 t -107.83 -28.01 9.9 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.521 1.138 . . . . 0.0 110.387 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 33' ' ' GLY . . . . . 0.542 ' O ' ' CB ' ' A' ' 34' ' ' HIS . . . -73.68 -95.18 0.1 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.5 1.125 . . . . 0.0 110.983 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.708 ' CE1' ' O ' ' A' ' 31' ' ' LYS . 10.6 m80 90.28 135.54 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 0.788 . . . . 0.0 109.58 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.825 HG13 ' H ' ' A' ' 50' ' ' TYR . 99.6 t -59.26 -55.67 22.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 36' ' ' THR . . . . . 0.812 HG23 ' C ' ' A' ' 35' ' ' VAL . 1.0 OUTLIER 70.83 -21.28 0.2 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.402 -179.978 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 37' ' ' HIS . . . . . 0.589 ' H ' ' C ' ' A' ' 35' ' ' VAL . 6.2 t-80 -175.97 87.16 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.529 1.143 . . . . 0.0 109.577 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.619 HG23 HG11 ' A' ' 35' ' ' VAL . 0.4 OUTLIER -74.52 143.44 13.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.449 1.093 . . . . 0.0 109.302 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.75 92.98 4.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 0.0 109.292 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.3 mm? -51.39 144.44 10.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.328 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 41' ' ' SER . . . . . 0.447 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 2.3 t -154.12 125.06 7.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.009 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 42' ' ' ASP . . . . . 0.585 ' O ' ' CB ' ' A' ' 43' ' ' ASP . 11.8 t0 77.82 19.41 1.13 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 109.251 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 43' ' ' ASP . . . . . 0.585 ' CB ' ' O ' ' A' ' 42' ' ' ASP . 13.2 t0 89.55 -33.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.306 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' A' ' 46' ' ' HIS . 0.8 OUTLIER 171.01 -33.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.538 1.149 . . . . 0.0 109.253 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.407 ' C ' ' O ' ' A' ' 44' ' ' LEU . 1.4 mt -39.27 -30.68 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 109.285 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.44 ' N ' ' O ' ' A' ' 44' ' ' LEU . 13.2 m-70 -130.5 97.49 4.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.611 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 47' ' ' VAL . . . . . 0.596 HG12 HG13 ' A' ' 49' ' ' VAL . 2.1 t -97.07 106.73 18.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.108 . . . . 0.0 109.295 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.986 HG23 HG21 ' A' ' 92' ' ' VAL . 18.5 m -79.52 98.11 6.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.364 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.978 HG22 ' O ' ' A' ' 90' ' ' HIS . 16.2 m -87.93 129.18 39.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.316 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 50' ' ' TYR . . . . . 0.825 ' H ' HG13 ' A' ' 35' ' ' VAL . 3.7 m-85 -100.24 65.0 1.21 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 111.038 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.972 HD13 ' CE1' ' A' ' 66' ' ' PHE . 0.8 OUTLIER -37.48 -34.88 0.11 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.315 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 52' ' ' ASP . . . . . 0.416 ' N ' ' C ' ' A' ' 50' ' ' TYR . 3.4 t0 40.64 60.9 1.78 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.331 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.629 ' SG ' HD12 ' A' ' 59' ' ' ILE . 4.0 p -54.52 -178.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.521 1.138 . . . . 0.0 108.347 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 54' ' ' TYR . . . . . 0.474 ' CD1' ' NE2' ' A' ' 58' ' ' GLN . 0.3 OUTLIER -37.42 -52.65 1.14 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 110.986 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 55.1 t-20 -154.95 -56.74 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 109.316 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.46 -37.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 110.316 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 3.6 pt-20 -66.23 -9.19 29.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 110.331 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.474 ' NE2' ' CD1' ' A' ' 54' ' ' TYR . 2.7 tt0 -102.21 -21.1 14.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 110.318 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 59' ' ' ILE . . . . . 0.789 HG13 HG23 ' A' ' 63' ' ' VAL . 0.2 OUTLIER -47.34 -52.71 4.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.113 . . . . 0.0 109.299 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 60' ' ' ASP . . . . . 0.503 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 1.0 OUTLIER -40.73 -36.1 0.57 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 109.312 179.992 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 61' ' ' ARG . . . . . 0.5 ' O ' HG21 ' A' ' 29' ' ' THR . 3.8 mtt-85 -79.47 -52.9 7.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 110.325 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 0.965 HG13 ' HA ' ' A' ' 30' ' ' VAL . 3.5 t -61.35 -65.86 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 109.278 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 63' ' ' VAL . . . . . 0.789 HG23 HG13 ' A' ' 59' ' ' ILE . 84.1 t -50.19 -44.15 22.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -62.6 -32.85 84.77 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.504 1.127 . . . . 0.0 110.992 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -77.16 -42.49 37.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 0.787 . . . . 0.0 109.279 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 66' ' ' PHE . . . . . 0.972 ' CE1' HD13 ' A' ' 51' ' ' LEU . 4.5 m-85 -56.15 -26.08 48.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.13 . . . . 0.0 111.0 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 48.6 t-20 -61.73 -55.24 32.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 109.309 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -76.73 -12.07 59.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.553 1.158 . . . . 0.0 110.339 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -104.84 10.39 34.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 70' ' ' LYS . . . . . 0.42 ' O ' ' OG ' ' A' ' 74' ' ' SER . 0.1 OUTLIER -69.73 -7.45 39.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.436 1.085 . . . . 0.0 109.264 -179.976 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -78.33 -60.58 2.65 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.509 1.13 . . . . 0.0 111.007 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 1.042 HG11 ' CG ' ' A' ' 24' ' ' GLU . 2.3 m -56.42 -59.68 2.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.496 0.762 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 73' ' ' PHE . . . . . 0.59 ' HZ ' HG21 ' A' ' 30' ' ' VAL . 7.5 m-30 -47.69 -52.8 17.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 111.02 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 74' ' ' SER . . . . . 0.42 ' OG ' ' O ' ' A' ' 70' ' ' LYS . 89.9 p -58.44 -33.55 69.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.105 . . . . 0.0 109.995 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 75' ' ' ARG . . . . . 0.436 ' HA ' ' HB3' ' A' ' 78' ' ' ALA . 0.2 OUTLIER -61.49 -34.1 74.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.315 -179.981 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 76' ' ' VAL . . . . . 0.703 ' CG1' HD23 ' A' ' 16' ' ' LEU . 66.7 t -49.11 -55.37 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 109.338 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.753 HD11 HG13 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -71.22 -35.74 71.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 0.0 109.245 -179.972 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.436 ' HB3' ' HA ' ' A' ' 75' ' ' ARG . . . -47.62 -45.91 28.1 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.565 1.165 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 20.1 t-80 -47.38 -27.61 1.72 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.58 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -90.12 -62.6 1.43 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 0.0 109.332 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.699 ' HB2' HG11 ' A' ' 87' ' ' VAL . 2.3 mm? -89.82 -104.74 0.09 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 82' ' ' TYR . . . . . 0.421 ' CD2' ' O ' ' A' ' 81' ' ' LEU . 0.2 OUTLIER 169.18 -59.97 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 111.029 -179.958 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 83' ' ' LEU . . . . . 0.427 HD23 ' H ' ' A' ' 84' ' ' ALA . 0.5 OUTLIER -71.16 152.96 42.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.544 1.152 . . . . 0.0 109.301 -179.992 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 84' ' ' ALA . . . . . 0.427 ' H ' HD23 ' A' ' 83' ' ' LEU . . . -80.21 -46.06 16.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.261 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 85' ' ' LYS . . . . . 0.479 ' C ' ' CD ' ' A' ' 85' ' ' LYS . 0.0 OUTLIER -60.63 -23.12 64.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.258 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 86' ' ' ALA . . . . . . . . . . . . . . . -83.5 -19.55 35.55 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.566 1.166 . . . . 0.0 109.281 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.699 HG11 ' HB2' ' A' ' 81' ' ' LEU . 6.2 p -177.14 142.02 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 88' ' ' GLN . . . . . 0.444 ' HA ' HD13 ' A' ' 77' ' ' LEU . 44.7 tt0 -176.37 151.88 1.03 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 110.29 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.753 HG13 HD11 ' A' ' 77' ' ' LEU . 23.6 mt -79.43 118.25 26.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 109.289 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 90' ' ' HIS . . . . . 0.978 ' O ' HG22 ' A' ' 49' ' ' VAL . 3.0 t-80 -94.16 131.66 39.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 109.62 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 91' ' ' PHE . . . . . 0.574 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.1 p90 -83.04 134.68 35.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 110.954 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 92' ' ' VAL . . . . . 0.986 HG21 HG23 ' A' ' 48' ' ' THR . 32.0 t -135.04 157.4 40.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.442 1.088 . . . . 0.0 109.307 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 1.5 pttt . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 -179.979 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.299 -0.26 . . . . 0.0 110.299 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.0 ttm180 39.14 -148.77 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 110.345 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.624 HD23 ' H ' ' A' ' 10' ' ' GLU . 0.7 OUTLIER -43.06 -45.38 5.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.123 . . . . 0.0 109.332 179.973 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.72 ' HA ' HD12 ' A' ' 13' ' ' ILE . 0.2 OUTLIER -41.06 -67.09 0.27 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 110.278 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 17.0 t-20 -48.17 -31.86 6.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' ASP . . . . . 0.518 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 1.1 t70 -63.96 -49.14 73.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.123 . . . . 0.0 109.305 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.72 HD12 ' HA ' ' A' ' 10' ' ' GLU . 3.1 mt -58.11 -40.42 77.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 109.299 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.781 HD11 HG11 ' A' ' 38' ' ' VAL . 1.7 mp -64.44 -42.58 95.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 109.285 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 53.0 ttt-85 -68.84 -20.99 64.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 110.324 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.402 HD13 ' O ' ' A' ' 12' ' ' ASP . 2.9 mp -66.56 -65.51 0.67 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.728 HD12 ' CD1' ' A' ' 73' ' ' PHE . 2.7 mm -56.07 -25.53 19.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 109.262 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 38.9 t30 -73.79 -37.19 65.04 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.521 1.138 . . . . 0.0 109.28 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.49 ' O ' ' CG1' ' A' ' 22' ' ' ILE . 0.0 OUTLIER -67.2 -23.03 65.7 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 0.0 110.272 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.548 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.3 OUTLIER -74.73 -56.76 4.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 110.438 179.939 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.72 ' O ' ' C ' ' A' ' 22' ' ' ILE . 58.5 t -51.13 -34.3 14.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.72 ' C ' ' O ' ' A' ' 21' ' ' VAL . 2.7 mm 2.73 -73.64 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.281 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.682 ' N ' ' O ' ' A' ' 21' ' ' VAL . 63.9 t60 -140.15 13.8 2.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.585 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -95.03 -160.77 0.81 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 110.306 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.845 ' CD1' ' HB1' ' A' ' 69' ' ' ALA . 1.5 mm 60.54 89.04 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' TYR . . . . . 0.477 ' C ' ' O ' ' A' ' 25' ' ' ILE . 13.2 m-85 -30.83 123.64 0.2 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.439 1.087 . . . . 0.0 110.988 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 27' ' ' ASN . . . . . 0.68 ' O ' ' C ' ' A' ' 28' ' ' GLU . 5.3 t30 63.85 35.88 10.73 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.68 ' C ' ' O ' ' A' ' 27' ' ' ASN . 30.9 mt-10 6.42 73.06 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 110.288 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 29' ' ' THR . . . . . 1.041 ' O ' HG22 ' A' ' 32' ' ' THR . 0.8 OUTLIER -87.97 -65.12 1.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.154 . . . . 0.0 110.426 179.963 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 30' ' ' VAL . . . . . 1.047 ' HA ' HG13 ' A' ' 62' ' ' VAL . 10.8 m -43.87 -25.6 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 109.311 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 31' ' ' LYS . . . . . 0.471 ' HB2' ' CG1' ' A' ' 21' ' ' VAL . 6.1 tptt -45.84 -24.24 0.37 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 32' ' ' THR . . . . . 1.041 HG22 ' O ' ' A' ' 29' ' ' THR . 1.7 t -87.24 -38.08 16.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 110.437 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 33' ' ' GLY . . . . . 0.598 ' CA ' HG11 ' A' ' 62' ' ' VAL . . . -32.37 -90.15 0.01 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.495 1.122 . . . . 0.0 110.966 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.448 ' HB2' ' O ' ' A' ' 33' ' ' GLY . 8.3 m170 70.13 101.27 0.06 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 0.777 . . . . 0.0 109.628 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.659 HG12 ' H ' ' A' ' 37' ' ' HIS . 76.7 t -73.57 152.79 7.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 36' ' ' THR . . . . . 0.469 ' CG2' ' HB2' ' A' ' 52' ' ' ASP . 0.1 OUTLIER -127.76 8.29 6.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 110.344 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 37' ' ' HIS . . . . . 0.659 ' H ' HG12 ' A' ' 35' ' ' VAL . 2.4 m-70 -145.0 -81.61 0.16 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.626 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.781 HG11 HD11 ' A' ' 14' ' ' ILE . 0.4 OUTLIER 61.23 138.56 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.312 179.991 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 39' ' ' LYS . . . . . 0.491 ' CG ' ' HB ' ' A' ' 48' ' ' THR . 1.9 ptmt -130.0 143.57 50.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.551 1.157 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.442 ' CD1' ' HA ' ' A' ' 44' ' ' LEU . 0.4 OUTLIER -109.29 155.94 20.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.297 -179.987 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 41' ' ' SER . . . . . 0.417 ' CB ' ' HB2' ' A' ' 46' ' ' HIS . 0.3 OUTLIER -155.76 162.39 40.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 110.059 -179.989 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 42' ' ' ASP . . . . . 0.579 ' HB3' HD12 ' A' ' 45' ' ' LEU . 3.7 m-20 63.63 -89.98 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.478 1.111 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 43' ' ' ASP . . . . . 0.413 ' O ' HD12 ' A' ' 44' ' ' LEU . 4.1 m-20 -169.57 59.72 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 109.336 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.442 ' HA ' ' CD1' ' A' ' 40' ' ' LEU . 0.4 OUTLIER 79.84 -1.84 2.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 0.0 109.326 -179.94 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.848 HD23 HG12 ' A' ' 87' ' ' VAL . 7.7 mt -79.39 -32.58 43.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 0.0 109.337 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.572 ' CD2' ' OD2' ' A' ' 42' ' ' ASP . 12.0 m170 -110.49 114.71 28.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.421 1.075 . . . . 0.0 109.658 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 40.6 t -132.98 108.32 12.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.327 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.749 HG23 HG21 ' A' ' 92' ' ' VAL . 1.0 OUTLIER -97.84 106.32 18.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.424 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.718 HG22 ' O ' ' A' ' 90' ' ' HIS . 36.0 m -93.07 116.05 33.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.335 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 50' ' ' TYR . . . . . 0.584 ' CE1' HG22 ' A' ' 48' ' ' THR . 3.9 m-85 -77.59 -33.81 53.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.089 . . . . 0.0 110.969 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.893 HD21 ' CZ ' ' A' ' 66' ' ' PHE . 22.2 mt 62.1 134.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.326 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 52' ' ' ASP . . . . . 0.484 ' O ' ' C ' ' A' ' 53' ' ' CYS . 1.0 OUTLIER -117.23 -19.33 9.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.132 . . . . 0.0 109.329 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.792 ' CB ' HD12 ' A' ' 59' ' ' ILE . 42.4 t 36.01 -114.71 0.1 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.152 . . . . 0.0 108.317 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 54' ' ' TYR . . . . . 0.526 ' O ' ' HB2' ' A' ' 55' ' ' ASN . 2.4 m-85 -121.74 66.81 0.9 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.452 1.095 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 55' ' ' ASN . . . . . 0.526 ' HB2' ' O ' ' A' ' 54' ' ' TYR . 1.2 t-20 81.04 -78.67 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 109.296 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 56' ' ' ARG . . . . . 0.528 ' CG ' ' O ' ' A' ' 56' ' ' ARG . 0.0 OUTLIER 178.09 57.63 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.125 . . . . 0.0 110.336 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -152.92 13.35 0.52 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 110.299 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.489 ' HB3' ' SG ' ' A' ' 53' ' ' CYS . 1.7 mt-30 -142.08 -27.66 0.63 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 110.298 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 59' ' ' ILE . . . . . 0.792 HD12 ' CB ' ' A' ' 53' ' ' CYS . 0.2 OUTLIER -40.11 -47.66 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 109.269 179.976 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 60' ' ' ASP . . . . . 0.424 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.9 OUTLIER -37.97 -40.15 0.44 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 109.338 -179.989 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 61' ' ' ARG . . . . . 0.402 ' O ' HG21 ' A' ' 29' ' ' THR . 5.0 mmm180 -81.15 -40.43 23.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.557 1.161 . . . . 0.0 110.272 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 1.047 HG13 ' HA ' ' A' ' 30' ' ' VAL . 49.3 t -64.32 -63.68 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.162 . . . . 0.0 109.286 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 63' ' ' VAL . . . . . 0.445 ' N ' ' O ' ' A' ' 59' ' ' ILE . 69.9 t -49.56 -45.19 19.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 109.242 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -56.87 -34.57 65.51 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.512 1.133 . . . . 0.0 110.944 -179.938 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 65' ' ' ALA . . . . . 0.453 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.17 -40.06 46.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 0.779 . . . . 0.0 109.322 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 66' ' ' PHE . . . . . 0.893 ' CZ ' HD21 ' A' ' 51' ' ' LEU . 4.0 m-85 -55.8 -24.28 35.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 111.014 179.958 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.8 t30 -64.5 -56.71 12.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.339 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 3.9 mt-30 -76.59 -26.01 54.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 110.248 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 69' ' ' ALA . . . . . 0.845 ' HB1' ' CD1' ' A' ' 25' ' ' ILE . . . -77.54 -9.42 58.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 109.313 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.99 -19.75 2.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -68.41 -60.0 5.81 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.469 1.105 . . . . 0.0 110.972 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.538 HG22 ' O ' ' A' ' 69' ' ' ALA . 14.3 m -56.68 -42.91 77.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.493 0.761 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 73' ' ' PHE . . . . . 0.768 ' HB3' HD12 ' A' ' 89' ' ' ILE . 17.7 m-30 -56.32 -58.49 7.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 0.0 110.98 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 12.8 t -53.63 -34.06 57.26 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 0.0 109.959 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 75' ' ' ARG . . . . . 0.636 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 0.7 OUTLIER -61.8 -34.79 76.54 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.145 . . . . 0.0 110.297 -179.941 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 76' ' ' VAL . . . . . 0.413 HG23 ' O ' ' A' ' 72' ' ' VAL . 85.1 t -56.56 -65.53 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 0.0 109.329 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.469 ' HB2' ' CG2' ' A' ' 87' ' ' VAL . 1.0 OUTLIER -56.73 -27.53 59.44 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.344 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.636 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -57.83 -44.1 86.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.327 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -53.63 -20.73 5.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 0.0 109.605 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 10.3 m120 -101.58 -85.51 0.43 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.087 . . . . 0.0 109.316 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.647 ' HB2' HG11 ' A' ' 87' ' ' VAL . 0.2 OUTLIER -77.11 -179.16 5.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.355 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 82' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -170.42 101.62 0.26 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.498 1.124 . . . . 0.0 111.01 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 83' ' ' LEU . . . . . 0.709 HD23 ' H ' ' A' ' 85' ' ' LYS . 6.7 tt -147.88 165.63 30.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 0.0 109.295 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 84' ' ' ALA . . . . . 0.561 ' N ' HD23 ' A' ' 83' ' ' LEU . . . -40.65 -46.66 2.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.279 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 85' ' ' LYS . . . . . 0.709 ' H ' HD23 ' A' ' 83' ' ' LEU . 0.0 OUTLIER -171.76 60.61 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.448 1.093 . . . . 0.0 109.297 -179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 86' ' ' ALA . . . . . 0.465 ' CB ' ' HB3' ' A' ' 83' ' ' LEU . . . -90.34 -51.01 5.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.323 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.848 HG12 HD23 ' A' ' 45' ' ' LEU . 3.2 m -93.61 134.5 31.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 109.291 -179.942 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 -175.17 121.82 0.21 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.487 1.117 . . . . 0.0 110.33 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.768 HD12 ' HB3' ' A' ' 73' ' ' PHE . 26.9 mt -74.94 135.53 27.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.308 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 90' ' ' HIS . . . . . 0.718 ' O ' HG22 ' A' ' 49' ' ' VAL . 5.5 t-80 -106.13 140.5 39.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.613 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 91' ' ' PHE . . . . . 0.599 ' O ' ' CD1' ' A' ' 91' ' ' PHE . 0.8 OUTLIER -90.22 133.72 34.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.557 1.16 . . . . 0.0 111.014 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 92' ' ' VAL . . . . . 0.749 HG21 HG23 ' A' ' 48' ' ' THR . 46.3 t -140.63 156.44 23.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.554 1.158 . . . . 0.0 109.309 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 93' ' ' LYS . . . . . 0.421 ' HD3' HG11 ' A' ' 63' ' ' VAL . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 109.297 -179.947 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.297 -0.26 . . . . 0.0 110.297 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 22.6 mtp180 59.29 -173.92 0.1 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.155 . . . . 0.0 110.295 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 1.016 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.3 OUTLIER -48.86 -29.95 5.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.15 . . . . 0.0 109.298 179.959 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.441 ' O ' HD13 ' A' ' 14' ' ' ILE . 0.0 OUTLIER -48.88 -62.49 1.49 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 110.306 -179.948 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 21.0 t-20 -57.64 -32.38 67.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.312 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -58.92 -52.72 64.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.256 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 1.016 HD12 ' O ' ' A' ' 9' ' ' LEU . 2.9 mp -56.63 -52.84 48.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.295 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.441 HD13 ' O ' ' A' ' 10' ' ' GLU . 1.7 mp -49.91 -46.68 23.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.326 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 5.2 ttm-85 -65.87 -22.81 66.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.452 1.095 . . . . 0.0 110.254 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.653 HD23 HG12 ' A' ' 76' ' ' VAL . 4.1 tp -63.22 -63.57 1.16 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.313 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.906 HD12 ' CD1' ' A' ' 73' ' ' PHE . 2.5 mm -51.67 -33.74 15.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.318 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 19.2 t-20 -65.85 -43.46 88.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 0.0 109.287 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.68 -40.21 62.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.43 1.081 . . . . 0.0 110.291 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -77.37 -35.17 54.76 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 110.393 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.777 HG23 ' O ' ' A' ' 17' ' ' ILE . 90.1 t -71.76 -4.87 5.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 109.267 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.526 ' HA ' HD13 ' A' ' 22' ' ' ILE . 5.5 mm -46.83 -53.47 3.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.417 ' CG ' ' O ' ' A' ' 22' ' ' ILE . 70.8 m-70 -160.32 29.84 0.17 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.15 . . . . 0.0 109.625 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.604 ' O ' HG11 ' A' ' 72' ' ' VAL . 0.1 OUTLIER -125.28 47.86 2.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 110.277 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.825 ' CD1' ' HB1' ' A' ' 69' ' ' ALA . 11.1 mm -140.89 41.37 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 109.315 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 7.8 m-85 54.12 -86.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.156 . . . . 0.0 111.023 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' ASN . . . . . 0.473 ' N ' ' O ' ' A' ' 25' ' ' ILE . 16.9 t-20 -117.45 114.66 23.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.421 ' C ' ' O ' ' A' ' 27' ' ' ASN . 0.4 OUTLIER -37.23 107.78 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 110.295 -179.99 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.576 ' O ' HG22 ' A' ' 32' ' ' THR . 0.9 OUTLIER -146.62 -68.26 0.27 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 110.375 179.986 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 30' ' ' VAL . . . . . 1.073 ' HA ' HG13 ' A' ' 62' ' ' VAL . 2.2 m -56.24 -15.06 2.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 31' ' ' LYS . . . . . 0.66 ' HA ' HG11 ' A' ' 21' ' ' VAL . 0.0 OUTLIER -45.57 -25.65 0.48 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 0.0 109.297 179.972 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 32' ' ' THR . . . . . 0.576 HG22 ' O ' ' A' ' 29' ' ' THR . 4.9 t -77.71 -39.95 42.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 110.402 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 33' ' ' GLY . . . . . 0.486 ' N ' ' O ' ' A' ' 30' ' ' VAL . . . -36.39 131.71 0.88 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.512 1.133 . . . . 0.0 111.018 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.441 ' O ' ' N ' ' A' ' 36' ' ' THR . 0.2 OUTLIER -127.86 -6.51 5.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 0.77 . . . . 0.0 109.585 -179.969 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 1.093 HG11 HG23 ' A' ' 38' ' ' VAL . 5.8 t 69.07 -59.22 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 0.0 109.269 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 36' ' ' THR . . . . . 1.081 HG22 ' O ' ' A' ' 35' ' ' VAL . 2.8 t 69.68 -40.98 0.47 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.378 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 37' ' ' HIS . . . . . 0.629 ' HB3' ' CD1' ' A' ' 50' ' ' TYR . 10.5 t-80 -92.23 -79.26 0.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.628 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 1.093 HG23 HG11 ' A' ' 35' ' ' VAL . 0.5 OUTLIER 56.59 109.55 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 109.336 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 39' ' ' LYS . . . . . 0.401 ' HE3' ' C ' ' A' ' 40' ' ' LEU . 0.0 OUTLIER -113.32 101.16 9.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.341 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.448 HD11 ' HA ' ' A' ' 43' ' ' ASP . 1.8 tm? -65.45 94.57 0.18 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 41' ' ' SER . . . . . 0.441 ' O ' ' HB2' ' A' ' 42' ' ' ASP . 5.1 t -87.19 133.05 33.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 110.067 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 42' ' ' ASP . . . . . 0.558 ' HB3' HD12 ' A' ' 45' ' ' LEU . 0.8 OUTLIER 65.96 -90.32 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 -179.978 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 43' ' ' ASP . . . . . 0.768 ' O ' HD12 ' A' ' 44' ' ' LEU . 15.1 t0 -169.1 60.78 0.05 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.53 1.143 . . . . 0.0 109.263 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.768 HD12 ' O ' ' A' ' 43' ' ' ASP . 0.3 OUTLIER 86.07 -9.38 0.74 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.559 1.162 . . . . 0.0 109.276 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.601 ' CD2' ' HB1' ' A' ' 86' ' ' ALA . 9.5 mt -61.52 -39.23 90.25 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.265 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 15.5 m80 -138.95 98.66 3.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 109.562 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 47' ' ' VAL . . . . . 0.595 HG12 HG13 ' A' ' 49' ' ' VAL . 2.7 t -93.45 96.04 5.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.285 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.686 ' CG2' HG21 ' A' ' 92' ' ' VAL . 97.2 m -79.32 95.42 5.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 110.39 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.641 ' HB ' HG13 ' A' ' 35' ' ' VAL . 3.0 m -93.1 120.99 43.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 50' ' ' TYR . . . . . 0.629 ' CD1' ' HB3' ' A' ' 37' ' ' HIS . 5.1 m-85 -84.48 -1.67 56.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 110.978 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.916 HD11 ' CD1' ' A' ' 66' ' ' PHE . 2.9 mt 54.02 -90.09 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 52' ' ' ASP . . . . . 0.503 ' O ' ' C ' ' A' ' 53' ' ' CYS . 7.7 t0 74.35 2.64 4.17 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.298 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.633 ' SG ' HD12 ' A' ' 59' ' ' ILE . 24.3 p 34.21 -145.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.128 . . . . 0.0 108.28 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -89.84 -40.53 12.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 111.008 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -132.35 -79.14 0.5 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.276 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 178.87 -35.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.137 . . . . 0.0 110.308 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -72.87 -1.82 18.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.259 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.484 ' O ' HG23 ' A' ' 62' ' ' VAL . 31.4 tt0 -104.79 -21.7 13.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.286 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 59' ' ' ILE . . . . . 0.757 HG13 HG23 ' A' ' 63' ' ' VAL . 0.2 OUTLIER -50.16 -53.26 12.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.302 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 60' ' ' ASP . . . . . 0.505 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.8 OUTLIER -40.02 -38.33 0.7 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.334 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 17.9 mmt180 -77.11 -49.91 14.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 110.279 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 1.073 HG13 ' HA ' ' A' ' 30' ' ' VAL . 5.9 t -64.66 -66.48 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 63' ' ' VAL . . . . . 0.89 HG13 ' HE2' ' A' ' 93' ' ' LYS . 91.0 t -42.31 -45.95 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 109.291 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -57.1 -38.21 84.41 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.51 1.131 . . . . 0.0 111.007 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 65' ' ' ALA . . . . . 0.602 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.1 -41.34 42.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.476 0.751 . . . . 0.0 109.315 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 66' ' ' PHE . . . . . 0.916 ' CD1' HD11 ' A' ' 51' ' ' LEU . 2.8 m-85 -56.06 -22.27 26.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 0.0 111.013 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -77.9 43.29 0.42 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.252 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 68' ' ' GLN . . . . . 0.477 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 11.0 pt20 176.5 -27.89 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.355 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 69' ' ' ALA . . . . . 0.825 ' HB1' ' CD1' ' A' ' 25' ' ' ILE . . . -76.05 -26.01 56.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.434 1.084 . . . . 0.0 109.254 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 22.7 ttpt -40.93 -28.22 0.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.1 . . . . 0.0 109.318 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.448 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -61.59 -60.11 8.71 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.548 1.155 . . . . 0.0 111.035 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.725 HG22 ' O ' ' A' ' 69' ' ' ALA . 26.0 m -56.79 -37.8 55.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.545 0.791 . . . . 0.0 109.297 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 73' ' ' PHE . . . . . 0.906 ' CD1' HD12 ' A' ' 17' ' ' ILE . 19.4 m-30 -60.95 -48.88 79.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 111.023 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 9.7 t -61.24 -29.62 69.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.998 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 75' ' ' ARG . . . . . 0.656 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 4.3 ttp180 -70.99 -36.41 72.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 110.248 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 76' ' ' VAL . . . . . 0.653 HG12 HD23 ' A' ' 16' ' ' LEU . 58.1 t -48.88 -63.13 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.505 1.128 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.751 HD11 HG13 ' A' ' 89' ' ' ILE . 1.0 OUTLIER -59.72 -30.39 68.78 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.132 . . . . 0.0 109.317 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.656 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -56.83 -48.28 78.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 2.5 t60 -42.15 -31.4 0.37 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.587 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 53.3 m-20 -98.51 -86.72 0.35 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.157 . . . . 0.0 109.295 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -100.01 140.3 34.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 109.322 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 82' ' ' TYR . . . . . 0.683 ' O ' HD23 ' A' ' 83' ' ' LEU . 16.5 t80 -156.45 -84.37 0.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 111.016 -179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 83' ' ' LEU . . . . . 0.683 HD23 ' O ' ' A' ' 82' ' ' TYR . 0.0 OUTLIER 70.56 -56.24 0.61 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.125 . . . . 0.0 109.31 -179.995 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 84' ' ' ALA . . . . . 0.526 ' N ' ' HG ' ' A' ' 83' ' ' LEU . . . -164.12 -40.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 85' ' ' LYS . . . . . 0.695 ' O ' ' HB3' ' A' ' 86' ' ' ALA . 0.0 OUTLIER -151.77 -129.72 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.311 180.0 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 86' ' ' ALA . . . . . 0.695 ' HB3' ' O ' ' A' ' 85' ' ' LYS . . . 84.61 -47.92 0.1 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 0.0 109.353 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.48 HG12 ' O ' ' A' ' 44' ' ' LEU . 22.3 m -118.61 165.95 13.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.533 1.146 . . . . 0.0 109.267 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 88' ' ' GLN . . . . . 0.456 ' O ' ' HB ' ' A' ' 89' ' ' ILE . 7.6 tt0 175.31 -26.88 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 110.302 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.751 HG13 HD11 ' A' ' 77' ' ' LEU . 0.7 OUTLIER 74.88 138.87 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.5 1.125 . . . . 0.0 109.339 -179.969 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 90' ' ' HIS . . . . . 0.404 ' CE1' ' O ' ' A' ' 91' ' ' PHE . 58.9 t-80 -135.32 152.92 51.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.087 . . . . 0.0 109.627 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 91' ' ' PHE . . . . . 0.581 ' CG ' ' HE3' ' A' ' 93' ' ' LYS . 7.1 p90 -108.75 162.9 13.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 110.973 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 92' ' ' VAL . . . . . 0.686 HG21 ' CG2' ' A' ' 48' ' ' THR . 13.5 t -140.75 8.9 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 109.344 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 93' ' ' LYS . . . . . 0.89 ' HE2' HG13 ' A' ' 63' ' ' VAL . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.299 -0.26 . . . . 0.0 110.299 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.0 ptt180 -57.65 -99.28 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 0.0 110.305 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.995 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.4 OUTLIER -43.95 -44.4 7.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.117 . . . . 0.0 109.26 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.447 ' H ' HD23 ' A' ' 9' ' ' LEU . 1.4 mm-40 -44.89 -66.25 0.42 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.28 -179.95 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 12.6 t-20 -53.37 -21.42 5.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.346 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' ASP . . . . . 0.534 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 0.5 OUTLIER -73.32 -45.84 52.97 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 1.098 . . . . 0.0 109.294 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.995 HD12 ' O ' ' A' ' 9' ' ' LEU . 3.8 mp -70.03 -41.11 79.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.334 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 2.1 mp -63.38 -54.36 33.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.343 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -66.72 -14.16 62.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.285 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 1.07 HD22 HG13 ' A' ' 76' ' ' VAL . 1.9 mt -67.12 -69.02 0.33 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.323 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.644 HD11 ' HA ' ' A' ' 73' ' ' PHE . 0.6 OUTLIER -54.7 -28.17 19.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.452 1.095 . . . . 0.0 109.293 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 18' ' ' ASN . . . . . 0.896 ' O ' HG23 ' A' ' 22' ' ' ILE . 1.7 t30 -68.01 -69.16 0.34 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 109.278 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.416 ' O ' HG13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -42.16 -25.16 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 110.324 -179.964 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.561 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 0.5 OUTLIER -74.28 -46.4 41.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 110.369 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.698 HG22 HG13 ' A' ' 25' ' ' ILE . 59.0 t -72.0 -27.11 26.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.317 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.896 HG23 ' O ' ' A' ' 18' ' ' ASN . 0.3 OUTLIER -79.48 -42.31 22.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.45 1.094 . . . . 0.0 109.308 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.463 ' CD2' ' O ' ' A' ' 23' ' ' HIS . 0.3 OUTLIER -94.6 0.4 55.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 109.594 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.581 ' O ' ' O ' ' A' ' 21' ' ' VAL . 0.9 OUTLIER -153.15 -167.74 2.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 0.0 110.246 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.766 HG21 HG22 ' A' ' 30' ' ' VAL . 7.0 mm 65.61 6.33 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.545 1.153 . . . . 0.0 109.287 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 26' ' ' TYR . . . . . 0.491 ' C ' ' O ' ' A' ' 25' ' ' ILE . 30.4 m-85 30.43 53.27 0.14 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 0.0 110.987 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' ASN . . . . . 0.425 ' C ' ' O ' ' A' ' 26' ' ' TYR . 12.1 t-20 37.82 49.61 1.14 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.128 . . . . 0.0 109.309 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.516 ' N ' ' O ' ' A' ' 25' ' ' ILE . 2.3 tt0 -59.99 -73.11 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 110.313 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.989 ' O ' HG22 ' A' ' 32' ' ' THR . 0.4 OUTLIER -166.88 -44.13 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.388 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 30' ' ' VAL . . . . . 0.982 ' HA ' HG13 ' A' ' 62' ' ' VAL . 4.8 m -42.01 -26.24 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.327 179.938 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 31' ' ' LYS . . . . . 0.465 ' N ' ' C ' ' A' ' 29' ' ' THR . 13.1 ttpp -53.37 -18.46 2.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 32' ' ' THR . . . . . 0.989 HG22 ' O ' ' A' ' 29' ' ' THR . 4.2 t -85.46 -34.46 21.63 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.496 1.123 . . . . 0.0 110.386 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 33' ' ' GLY . . . . . 0.501 ' C ' ' O ' ' A' ' 32' ' ' THR . . . -29.56 -80.64 0.01 OUTLIER Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.491 1.119 . . . . 0.0 111.062 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.499 ' CB ' ' O ' ' A' ' 33' ' ' GLY . 6.1 t-160 87.76 -31.89 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 0.773 . . . . 0.0 109.602 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 1.026 HG11 HG23 ' A' ' 38' ' ' VAL . 43.9 t 67.81 -60.06 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.44 1.088 . . . . 0.0 109.295 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 36' ' ' THR . . . . . 0.962 HG22 ' O ' ' A' ' 35' ' ' VAL . 4.8 t 59.85 25.16 14.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 110.38 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 37' ' ' HIS . . . . . 0.453 ' O ' ' O ' ' A' ' 38' ' ' VAL . 0.1 OUTLIER -155.4 -85.9 0.05 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.559 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 1.026 HG23 HG11 ' A' ' 35' ' ' VAL . 1.2 t 60.09 131.92 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.52 1.138 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -147.0 98.96 3.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.764 ' HG ' HG23 ' A' ' 47' ' ' VAL . 0.0 OUTLIER -85.63 133.51 34.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.135 . . . . 0.0 109.34 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 41' ' ' SER . . . . . 0.441 ' O ' ' HB2' ' A' ' 42' ' ' ASP . 1.2 p -151.02 179.76 7.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.997 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 42' ' ' ASP . . . . . 0.605 ' O ' HD12 ' A' ' 45' ' ' LEU . 10.5 m-20 63.47 30.32 15.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 43' ' ' ASP . . . . . 0.446 ' O ' ' C ' ' A' ' 44' ' ' LEU . 1.5 m-20 61.98 73.51 0.47 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 109.288 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.478 ' HA ' ' CD1' ' A' ' 40' ' ' LEU . 2.2 pp 37.15 51.28 1.04 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.647 HD23 ' O ' ' A' ' 86' ' ' ALA . 16.5 mt -109.01 -33.07 7.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.292 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.49 ' CE1' ' HB3' ' A' ' 45' ' ' LEU . 2.9 m80 -152.65 119.36 5.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 109.619 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 47' ' ' VAL . . . . . 0.829 HG13 HG13 ' A' ' 49' ' ' VAL . 0.4 OUTLIER -99.25 115.96 41.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.809 ' CG2' HG21 ' A' ' 92' ' ' VAL . 7.8 m -78.99 92.27 4.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 110.382 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.829 HG13 HG13 ' A' ' 47' ' ' VAL . 28.4 m -87.53 120.79 37.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.544 1.153 . . . . 0.0 109.292 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 50' ' ' TYR . . . . . 0.635 ' H ' HG13 ' A' ' 35' ' ' VAL . 6.4 m-85 -99.28 65.35 1.41 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 110.999 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.755 HD12 ' CE1' ' A' ' 91' ' ' PHE . 71.7 mt -37.41 122.76 0.93 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.412 1.07 . . . . 0.0 109.276 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 52' ' ' ASP . . . . . 0.582 ' O ' ' C ' ' A' ' 53' ' ' CYS . 34.1 t70 -120.81 -4.36 9.68 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.51 1.131 . . . . 0.0 109.275 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.987 ' HB3' HG21 ' A' ' 62' ' ' VAL . 12.8 p 26.38 -133.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 108.315 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 54' ' ' TYR . . . . . 0.562 ' O ' ' CB ' ' A' ' 55' ' ' ASN . 2.3 m-85 -88.62 43.8 1.16 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.436 1.085 . . . . 0.0 110.991 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 55' ' ' ASN . . . . . 0.562 ' CB ' ' O ' ' A' ' 54' ' ' TYR . 9.6 t-20 87.18 39.06 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 109.325 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 56' ' ' ARG . . . . . 0.441 ' HA ' ' HB ' ' A' ' 59' ' ' ILE . 0.0 OUTLIER 66.42 6.1 4.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 110.356 -179.944 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 19.2 mt-10 -82.28 -19.03 40.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.127 . . . . 0.0 110.263 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.769 ' O ' HG23 ' A' ' 62' ' ' VAL . 3.4 tt0 -121.07 6.18 10.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 110.333 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 59' ' ' ILE . . . . . 0.714 HG13 HG23 ' A' ' 63' ' ' VAL . 1.3 tp -54.1 -53.06 31.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.508 1.13 . . . . 0.0 109.325 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 60' ' ' ASP . . . . . 0.517 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.2 OUTLIER -39.4 -38.71 0.58 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.259 -179.969 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 61' ' ' ARG . . . . . 0.48 ' C ' HG21 ' A' ' 29' ' ' THR . 1.2 mmt180 -80.7 -43.03 20.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 110.345 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 0.987 HG21 ' HB3' ' A' ' 53' ' ' CYS . 15.8 t -63.63 -62.18 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.279 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 63' ' ' VAL . . . . . 0.81 HG13 ' CZ ' ' A' ' 91' ' ' PHE . 63.0 t -49.13 -45.1 17.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.547 1.154 . . . . 0.0 109.3 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -62.05 -32.79 83.51 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.519 1.137 . . . . 0.0 111.019 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 65' ' ' ALA . . . . . 0.469 ' O ' ' CG ' ' A' ' 68' ' ' GLN . . . -77.13 -42.58 37.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 0.752 . . . . 0.0 109.329 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 66' ' ' PHE . . . . . 0.743 ' CZ ' HD21 ' A' ' 51' ' ' LEU . 4.4 m-85 -58.75 -21.57 55.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 110.977 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -77.05 42.69 0.33 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.313 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 68' ' ' GLN . . . . . 0.469 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 4.9 pt20 179.06 -30.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.498 1.124 . . . . 0.0 110.275 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 69' ' ' ALA . . . . . 0.731 ' HB1' ' CD1' ' A' ' 25' ' ' ILE . . . -76.31 -19.05 58.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.267 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 70' ' ' LYS . . . . . 0.482 ' HA ' ' CD2' ' A' ' 73' ' ' PHE . 2.9 ttmt -48.45 -21.56 0.57 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.433 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -58.78 -48.69 83.89 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.488 1.117 . . . . 0.0 110.964 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.684 ' O ' HG23 ' A' ' 76' ' ' VAL . 4.6 m -76.29 -40.23 35.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.49 0.759 . . . . 0.0 109.336 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 73' ' ' PHE . . . . . 0.644 ' HA ' HD11 ' A' ' 17' ' ' ILE . 13.6 m-30 -55.72 -44.27 77.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 111.004 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 34.1 m -72.92 -29.68 63.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 110.021 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 75' ' ' ARG . . . . . 0.507 ' HA ' ' HB3' ' A' ' 78' ' ' ALA . 0.0 OUTLIER -70.78 -32.75 69.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.09 . . . . 0.0 110.304 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 76' ' ' VAL . . . . . 1.07 HG13 HD22 ' A' ' 16' ' ' LEU . 79.2 t -48.74 -60.14 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.872 HD11 HG13 ' A' ' 89' ' ' ILE . 0.5 OUTLIER -70.72 -32.95 70.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.507 ' HB3' ' HA ' ' A' ' 75' ' ' ARG . . . -45.63 -42.68 11.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 79' ' ' HIS . . . . . 0.408 ' C ' ' O ' ' A' ' 78' ' ' ALA . 0.1 OUTLIER -39.09 -30.41 0.05 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.117 . . . . 0.0 109.577 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 80' ' ' ASN . . . . . 0.448 ' N ' ' O ' ' A' ' 78' ' ' ALA . 6.8 m120 -106.23 -74.67 0.65 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.556 HD12 ' HB1' ' A' ' 86' ' ' ALA . 0.8 OUTLIER -64.94 -166.2 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.322 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 82' ' ' TYR . . . . . 0.511 ' O ' ' CB ' ' A' ' 83' ' ' LEU . 25.3 t80 -166.34 166.47 16.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 110.994 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 83' ' ' LEU . . . . . 0.661 ' O ' ' HB2' ' A' ' 84' ' ' ALA . 5.6 tt 88.1 -83.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 84' ' ' ALA . . . . . 0.661 ' HB2' ' O ' ' A' ' 83' ' ' LEU . . . 164.85 -58.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 4.3 mmtp -53.21 -28.22 25.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.089 . . . . 0.0 109.287 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 86' ' ' ALA . . . . . 0.733 ' C ' HG12 ' A' ' 87' ' ' VAL . . . -64.35 -15.95 61.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.311 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.856 ' CG2' HD13 ' A' ' 77' ' ' LEU . 0.8 OUTLIER 162.66 127.78 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -180.0 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 88' ' ' GLN . . . . . 0.467 ' O ' ' O ' ' A' ' 89' ' ' ILE . 1.3 pt20 -147.89 15.84 1.08 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.296 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.872 HG13 HD11 ' A' ' 77' ' ' LEU . 7.7 mt 59.37 143.69 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.485 1.115 . . . . 0.0 109.261 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 90' ' ' HIS . . . . . 0.763 ' O ' HG22 ' A' ' 49' ' ' VAL . 10.7 t-80 -104.83 126.91 52.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.596 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 91' ' ' PHE . . . . . 0.81 ' CZ ' HG13 ' A' ' 63' ' ' VAL . 1.2 t80 -97.79 121.03 39.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.553 1.158 . . . . 0.0 110.95 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 92' ' ' VAL . . . . . 0.809 HG21 ' CG2' ' A' ' 48' ' ' THR . 5.2 t -120.99 154.08 24.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.576 1.172 . . . . 0.0 109.287 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' GLU . . . . . 0.499 ' CG ' ' N ' ' A' ' 8' ' ' ARG . 1.1 tt0 . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 110.268 -0.271 . . . . 0.0 110.268 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.499 ' N ' ' CG ' ' A' ' 7' ' ' GLU . 8.5 ptt180 41.76 -170.78 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 110.292 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.931 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.5 OUTLIER -43.91 -39.13 3.78 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 1.141 . . . . 0.0 109.274 -179.947 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.437 ' O ' HD13 ' A' ' 14' ' ' ILE . 9.8 tt0 -40.17 -71.17 0.09 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.0 110.291 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' ASN . . . . . 0.457 ' CB ' ' HG3' ' A' ' 7' ' ' GLU . 1.6 t-20 -48.14 -38.14 17.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.424 1.077 . . . . 0.0 109.285 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 12' ' ' ASP . . . . . 0.46 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 2.4 t70 -53.95 -63.9 1.0 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.275 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.931 HD12 ' O ' ' A' ' 9' ' ' LEU . 3.3 mp -46.38 -37.69 3.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.318 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.437 HD13 ' O ' ' A' ' 10' ' ' GLU . 1.5 mp -63.82 -40.1 87.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 109.255 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.438 ' N ' ' O ' ' A' ' 12' ' ' ASP . 0.5 OUTLIER -69.14 -23.3 63.94 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.523 1.14 . . . . 0.0 110.299 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.483 HD12 ' CG1' ' A' ' 76' ' ' VAL . 1.1 mm? -66.46 -69.64 0.29 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 109.267 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.594 HD11 ' HA ' ' A' ' 73' ' ' PHE . 3.5 mm -55.26 -21.86 9.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.297 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -74.35 -45.22 48.52 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.445 1.09 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.57 -27.79 58.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.284 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.655 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.6 OUTLIER -72.31 -65.59 0.76 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 110.428 179.968 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.655 ' N ' HG22 ' A' ' 20' ' ' THR . 11.2 t -54.68 -20.53 5.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.266 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.526 ' HA ' HD13 ' A' ' 22' ' ' ILE . 0.4 OUTLIER -54.79 -40.44 52.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 109.322 179.97 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 26.7 t60 -141.42 30.76 1.72 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.549 1.155 . . . . 0.0 109.569 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.847 ' HG2' HG11 ' A' ' 72' ' ' VAL . 0.3 OUTLIER -145.95 179.27 7.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 110.256 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.705 HD11 HG21 ' A' ' 72' ' ' VAL . 16.7 mm 68.51 8.43 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.44 1.088 . . . . 0.0 109.261 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER 43.54 42.27 3.9 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.483 1.114 . . . . 0.0 111.026 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 13.2 t-20 41.58 42.47 2.01 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -54.24 -73.22 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.118 . . . . 0.0 110.295 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.949 ' O ' HG22 ' A' ' 32' ' ' THR . 0.4 OUTLIER -158.16 -46.04 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.389 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 30' ' ' VAL . . . . . 1.023 ' HA ' HG13 ' A' ' 62' ' ' VAL . 5.9 m -39.1 -28.25 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 109.287 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 31' ' ' LYS . . . . . 0.487 ' N ' ' O ' ' A' ' 29' ' ' THR . 0.9 OUTLIER -45.7 -25.28 0.46 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 109.28 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 32' ' ' THR . . . . . 0.949 HG22 ' O ' ' A' ' 29' ' ' THR . 3.2 t -89.77 -33.62 16.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.417 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 33' ' ' GLY . . . . . 0.6 ' HA3' HG11 ' A' ' 62' ' ' VAL . . . -48.31 150.55 3.19 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.514 1.134 . . . . 0.0 111.002 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.436 ' O ' ' C ' ' A' ' 35' ' ' VAL . 1.5 m-70 -162.41 91.31 0.76 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 0.783 . . . . 0.0 109.59 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.877 ' O ' HG22 ' A' ' 36' ' ' THR . 5.6 t -36.78 -62.52 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.294 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 36' ' ' THR . . . . . 0.877 HG22 ' O ' ' A' ' 35' ' ' VAL . 0.8 OUTLIER 75.51 -3.22 2.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.102 . . . . 0.0 110.366 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 37' ' ' HIS . . . . . 0.783 ' CE1' ' O ' ' A' ' 35' ' ' VAL . 0.1 OUTLIER -145.37 -88.06 0.11 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.614 179.951 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.693 HG23 HG11 ' A' ' 35' ' ' VAL . 0.4 OUTLIER 74.66 150.48 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.268 179.956 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 39' ' ' LYS . . . . . 0.444 ' O ' ' CE ' ' A' ' 39' ' ' LYS . 3.0 ttpt -129.19 102.4 6.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.5 HD21 ' HA ' ' A' ' 44' ' ' LEU . 1.0 OUTLIER -74.52 142.53 44.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.138 . . . . 0.0 109.297 179.971 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 41' ' ' SER . . . . . 0.443 ' N ' HD13 ' A' ' 40' ' ' LEU . 40.2 t -163.82 145.13 8.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 110.009 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 42' ' ' ASP . . . . . 0.49 ' HB2' ' CB ' ' A' ' 45' ' ' LEU . 0.7 OUTLIER 71.46 5.13 5.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.322 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 43' ' ' ASP . . . . . 0.571 ' O ' HD12 ' A' ' 44' ' ' LEU . 8.4 t70 73.57 62.11 0.09 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 0.0 109.326 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.571 HD12 ' O ' ' A' ' 43' ' ' ASP . 0.4 OUTLIER 86.9 -40.59 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.089 . . . . 0.0 109.319 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.508 HD23 ' O ' ' A' ' 86' ' ' ALA . 0.6 OUTLIER -36.94 -33.37 0.05 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 109.293 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.46 ' N ' ' O ' ' A' ' 44' ' ' LEU . 3.0 m80 -130.57 112.63 13.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 109.632 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 47' ' ' VAL . . . . . 0.744 HG12 HG13 ' A' ' 49' ' ' VAL . 75.8 t -116.71 92.71 2.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 48' ' ' THR . . . . . 1.106 HG23 HG21 ' A' ' 92' ' ' VAL . 3.5 m -79.1 91.64 4.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.117 . . . . 0.0 110.423 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.799 HG22 ' O ' ' A' ' 90' ' ' HIS . 34.4 m -90.49 102.71 13.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 50' ' ' TYR . . . . . 0.604 ' CD2' HG11 ' A' ' 92' ' ' VAL . 58.4 m-85 -69.86 -29.75 67.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.125 . . . . 0.0 110.956 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.698 HD11 ' CZ ' ' A' ' 66' ' ' PHE . 19.2 mt 54.77 101.92 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 109.322 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 52' ' ' ASP . . . . . 0.568 ' O ' ' C ' ' A' ' 53' ' ' CYS . 27.4 t70 -104.84 1.19 28.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 109.307 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.867 ' HB2' HD12 ' A' ' 59' ' ' ILE . 3.8 t 29.29 -138.58 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.109 . . . . 0.0 108.291 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -72.6 -41.2 65.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 110.98 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 21.8 m120 -155.03 -66.06 0.13 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.341 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 179.0 -34.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.536 1.148 . . . . 0.0 110.281 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 7.6 pt-20 -61.68 -11.63 12.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 110.304 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.962 ' O ' HG23 ' A' ' 62' ' ' VAL . 2.1 tm0? -107.45 -15.2 14.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.539 1.149 . . . . 0.0 110.27 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 59' ' ' ILE . . . . . 0.867 HD12 ' HB2' ' A' ' 53' ' ' CYS . 0.9 OUTLIER -59.81 -53.69 44.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.558 1.161 . . . . 0.0 109.329 -179.983 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 60' ' ' ASP . . . . . 0.484 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 32.8 t70 -40.95 -38.22 0.93 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 61' ' ' ARG . . . . . 0.405 ' C ' HG21 ' A' ' 29' ' ' THR . 11.3 mtp180 -79.75 -40.13 29.49 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.344 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 1.023 HG13 ' HA ' ' A' ' 30' ' ' VAL . 20.5 t -65.1 -64.52 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.248 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 63' ' ' VAL . . . . . . . . . . . . . 85.3 t -48.1 -45.24 12.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.279 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -59.42 -34.79 82.5 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.488 1.118 . . . . 0.0 111.015 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 65' ' ' ALA . . . . . 0.408 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.17 -40.15 46.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 0.773 . . . . 0.0 109.315 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 66' ' ' PHE . . . . . 0.698 ' CZ ' HD11 ' A' ' 51' ' ' LEU . 3.5 m-85 -56.23 -22.96 32.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 110.997 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.5 t-20 -67.16 -40.34 86.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 28.6 mt-30 -77.02 -11.74 59.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 110.304 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 69' ' ' ALA . . . . . 0.778 ' O ' ' N ' ' A' ' 71' ' ' GLY . . . -76.22 -73.28 0.28 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.288 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 70' ' ' LYS . . . . . 0.617 ' O ' ' N ' ' A' ' 73' ' ' PHE . 5.0 mtmm 33.82 -82.13 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.778 ' N ' ' O ' ' A' ' 69' ' ' ALA . . . -23.86 -64.88 0.04 OUTLIER Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.511 1.132 . . . . 0.0 110.99 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.847 HG11 ' HG2' ' A' ' 24' ' ' GLU . 5.4 m -70.52 -39.75 76.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.462 0.742 . . . . 0.0 109.335 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 73' ' ' PHE . . . . . 0.796 ' CD1' HG23 ' A' ' 72' ' ' VAL . 5.3 m-30 -80.16 38.18 0.4 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 110.973 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 16.3 t -163.98 -37.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.105 . . . . 0.0 110.013 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 75' ' ' ARG . . . . . 0.511 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 0.3 OUTLIER -74.36 -25.19 59.36 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.107 . . . . 0.0 110.299 -179.996 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 76' ' ' VAL . . . . . 0.831 HG23 ' O ' ' A' ' 72' ' ' VAL . 59.7 t -55.58 -54.06 29.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.325 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.608 ' HB2' HG21 ' A' ' 87' ' ' VAL . 1.1 mp -71.26 -31.54 67.64 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.485 1.116 . . . . 0.0 109.351 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.511 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -45.88 -42.16 12.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 109.309 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 79' ' ' HIS . . . . . 0.407 ' C ' ' O ' ' A' ' 78' ' ' ALA . 3.1 t60 -39.2 -30.21 0.05 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 109.583 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 80' ' ' ASN . . . . . 0.448 ' N ' ' O ' ' A' ' 78' ' ' ALA . 6.7 m120 -112.73 -72.31 0.71 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 32.2 mt -102.4 115.33 30.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.567 1.167 . . . . 0.0 109.252 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 82' ' ' TYR . . . . . 0.529 ' O ' ' CB ' ' A' ' 83' ' ' LEU . 46.5 p90 -113.86 163.6 14.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 111.034 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 83' ' ' LEU . . . . . 0.754 HD23 ' H ' ' A' ' 84' ' ' ALA . 1.0 OUTLIER 90.9 145.59 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.289 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 84' ' ' ALA . . . . . 0.754 ' H ' HD23 ' A' ' 83' ' ' LEU . . . -38.66 -60.83 0.78 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 5.7 mtmt -71.12 58.21 0.23 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.267 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 86' ' ' ALA . . . . . 0.64 ' HB3' ' O ' ' A' ' 83' ' ' LEU . . . -159.95 -57.74 0.06 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.608 HG21 ' HB2' ' A' ' 77' ' ' LEU . 27.9 m -159.49 -173.54 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.307 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 88' ' ' GLN . . . . . 0.527 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 0.0 OUTLIER 158.53 -21.74 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.543 1.152 . . . . 0.0 110.359 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.433 ' CD1' HD11 ' A' ' 17' ' ' ILE . 2.0 mt 70.19 126.16 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 90' ' ' HIS . . . . . 0.799 ' O ' HG22 ' A' ' 49' ' ' VAL . 7.9 t-80 -98.04 142.93 29.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.613 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 91' ' ' PHE . . . . . 0.592 ' O ' ' CD1' ' A' ' 91' ' ' PHE . 0.4 OUTLIER -103.06 130.97 50.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 111.006 179.993 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 92' ' ' VAL . . . . . 1.106 HG21 HG23 ' A' ' 48' ' ' THR . 28.3 t -132.86 163.96 36.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.544 1.153 . . . . 0.0 109.328 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 93' ' ' LYS . . . . . 0.465 ' N ' ' CG1' ' A' ' 92' ' ' VAL . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 109.28 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 7' ' ' GLU . . . . . 0.492 ' O ' ' CB ' ' A' ' 10' ' ' GLU . 4.0 mt-10 . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.282 -0.266 . . . . 0.0 110.282 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 41.36 -146.4 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.555 1.16 . . . . 0.0 110.316 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.438 ' O ' ' N ' ' A' ' 12' ' ' ASP . 0.4 OUTLIER -42.62 -41.47 3.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.29 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.739 ' HA ' HD12 ' A' ' 13' ' ' ILE . 0.0 OUTLIER -43.46 -57.02 3.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.264 -179.962 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 11' ' ' ASN . . . . . 0.414 ' HB2' ' N ' ' A' ' 7' ' ' GLU . 2.8 t30 -56.89 -32.14 65.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.137 . . . . 0.0 109.278 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' ASP . . . . . 0.438 ' N ' ' O ' ' A' ' 9' ' ' LEU . 3.3 t0 -63.72 -45.58 89.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.739 HD12 ' HA ' ' A' ' 10' ' ' GLU . 3.2 mt -62.6 -47.45 92.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.481 HD11 ' CG1' ' A' ' 38' ' ' VAL . 2.0 mp -57.75 -42.66 82.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 109.273 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.13 -16.75 62.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 110.302 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.666 HD12 ' CG1' ' A' ' 76' ' ' VAL . 0.1 OUTLIER -68.85 -65.09 0.75 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 0.0 109.294 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.895 HD11 ' HA ' ' A' ' 73' ' ' PHE . 1.3 mm -57.9 -24.9 24.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -74.35 -42.47 59.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 109.289 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.48 -23.18 66.78 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 110.315 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.52 HG21 ' HB ' ' A' ' 72' ' ' VAL . 0.7 OUTLIER -77.27 -55.13 5.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 110.38 -179.983 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.897 HG11 ' HA ' ' A' ' 31' ' ' LYS . 58.7 t -68.42 -5.78 4.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.263 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.485 HD13 ' HA ' ' A' ' 22' ' ' ILE . 0.5 OUTLIER -66.48 -51.76 53.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.112 . . . . 0.0 109.298 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -141.39 45.96 1.72 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 109.561 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.507 ' CB ' ' O ' ' A' ' 20' ' ' THR . 0.2 OUTLIER -148.55 -40.7 0.16 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 110.301 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.979 HD11 ' CG2' ' A' ' 72' ' ' VAL . 1.1 mm -109.32 3.17 9.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' TYR . . . . . 0.433 ' C ' ' O ' ' A' ' 25' ' ' ILE . 0.6 OUTLIER -35.41 -53.05 0.65 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 0.0 111.027 179.991 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -95.27 80.81 3.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.105 . . . . 0.0 109.309 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.764 ' HB2' HG22 ' A' ' 25' ' ' ILE . 2.5 mt-10 -157.66 -102.08 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 110.305 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 29' ' ' THR . . . . . 1.024 ' O ' HG22 ' A' ' 32' ' ' THR . 0.4 OUTLIER -174.53 -52.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 110.423 -179.959 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 30' ' ' VAL . . . . . 1.031 ' HA ' HG13 ' A' ' 62' ' ' VAL . 17.8 m -40.8 -28.34 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 109.242 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 31' ' ' LYS . . . . . 0.897 ' HA ' HG11 ' A' ' 21' ' ' VAL . 0.1 OUTLIER -48.77 -22.45 0.81 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.537 1.148 . . . . 0.0 109.322 -179.961 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 32' ' ' THR . . . . . 1.024 HG22 ' O ' ' A' ' 29' ' ' THR . 4.3 t -90.71 -29.27 17.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.394 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 33' ' ' GLY . . . . . 0.481 ' N ' ' O ' ' A' ' 30' ' ' VAL . . . -36.74 -84.62 0.01 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.503 1.127 . . . . 0.0 110.995 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.437 ' CD2' ' O ' ' A' ' 31' ' ' LYS . 56.6 m-70 66.86 102.98 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 0.772 . . . . 0.0 109.568 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.983 HG11 ' HB ' ' A' ' 38' ' ' VAL . 42.0 t -71.04 147.8 10.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -103.25 -29.72 11.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 110.437 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 37' ' ' HIS . . . . . . . . . . . . . 8.3 t-160 -163.05 78.45 0.45 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.525 1.141 . . . . 0.0 109.576 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.983 ' HB ' HG11 ' A' ' 35' ' ' VAL . 2.6 p -73.27 128.63 36.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.563 1.164 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 39' ' ' LYS . . . . . 0.422 ' HE3' ' N ' ' A' ' 40' ' ' LEU . 0.0 OUTLIER -93.16 94.92 9.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 0.0 109.333 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 1.03 HD23 ' CG2' ' A' ' 47' ' ' VAL . 1.4 tm? -109.25 137.63 46.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 41' ' ' SER . . . . . 0.65 ' N ' HD13 ' A' ' 40' ' ' LEU . 4.3 p -162.51 178.94 8.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 110.027 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 42' ' ' ASP . . . . . 0.706 ' O ' HD12 ' A' ' 45' ' ' LEU . 22.1 t0 65.41 64.67 0.59 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.308 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 43' ' ' ASP . . . . . 0.567 ' O ' HD12 ' A' ' 44' ' ' LEU . 4.7 m-20 46.4 56.09 6.73 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.861 ' HA ' HD21 ' A' ' 40' ' ' LEU . 0.5 OUTLIER 38.89 58.03 1.81 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 -179.964 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.76 HD22 ' HA ' ' A' ' 86' ' ' ALA . 25.2 mt -108.34 -44.65 4.07 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.467 1.104 . . . . 0.0 109.351 179.939 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.491 ' O ' HD22 ' A' ' 40' ' ' LEU . 10.2 m-70 -112.57 111.88 23.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.625 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 47' ' ' VAL . . . . . 1.03 ' CG2' HD23 ' A' ' 40' ' ' LEU . 38.6 t -106.77 97.79 6.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.521 1.138 . . . . 0.0 109.322 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.801 HG23 HG21 ' A' ' 92' ' ' VAL . 41.3 m -80.84 88.65 5.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 110.384 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.48 HG22 ' HA ' ' A' ' 91' ' ' PHE . 17.2 m -78.35 131.51 34.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 50' ' ' TYR . . . . . 0.412 ' O ' ' O ' ' A' ' 51' ' ' LEU . 3.9 m-30 -86.71 -27.68 23.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 111.022 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.619 ' O ' HD11 ' A' ' 59' ' ' ILE . 15.8 mt 57.04 109.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 52' ' ' ASP . . . . . 0.406 ' O ' ' O ' ' A' ' 33' ' ' GLY . 0.2 OUTLIER -130.78 76.78 1.75 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 109.295 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.755 ' HB3' HG21 ' A' ' 62' ' ' VAL . 6.6 p -70.64 -120.09 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 0.0 108.27 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 54' ' ' TYR . . . . . 0.437 ' O ' ' CB ' ' A' ' 55' ' ' ASN . 4.4 m-85 -83.23 43.62 0.89 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 111.012 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 55' ' ' ASN . . . . . 0.437 ' CB ' ' O ' ' A' ' 54' ' ' TYR . 4.3 t30 77.76 44.51 0.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.248 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 56' ' ' ARG . . . . . 0.444 ' HG2' HD13 ' A' ' 59' ' ' ILE . 3.0 mmm180 64.78 7.75 4.08 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.147 . . . . 0.0 110.308 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 34.2 mt-10 -81.86 -12.17 58.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 110.317 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.614 ' O ' HG23 ' A' ' 62' ' ' VAL . 0.4 OUTLIER -130.8 6.88 4.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 110.299 -179.983 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 59' ' ' ILE . . . . . 0.619 HD11 ' O ' ' A' ' 51' ' ' LEU . 0.3 OUTLIER -52.02 -53.25 18.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 109.331 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 60' ' ' ASP . . . . . 0.505 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.6 OUTLIER -39.82 -38.2 0.64 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.312 179.974 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 61' ' ' ARG . . . . . 0.412 ' C ' HG21 ' A' ' 29' ' ' THR . 5.4 mmt85 -79.66 -45.91 18.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 110.299 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 1.031 HG13 ' HA ' ' A' ' 30' ' ' VAL . 17.0 t -61.63 -64.9 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.307 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 63' ' ' VAL . . . . . 0.481 HG21 ' CE ' ' A' ' 93' ' ' LYS . 69.9 t -48.55 -44.73 14.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.344 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -62.57 -28.66 71.71 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.456 1.097 . . . . 0.0 111.018 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 65' ' ' ALA . . . . . 0.583 ' HB3' HG13 ' A' ' 30' ' ' VAL . . . -76.94 -45.15 28.8 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.542 0.789 . . . . 0.0 109.283 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 66' ' ' PHE . . . . . 0.63 ' CE1' ' HB ' ' A' ' 30' ' ' VAL . 11.6 m-85 -56.81 -24.34 50.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 111.007 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.4 m120 -76.15 41.52 0.23 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.326 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 68' ' ' GLN . . . . . 0.501 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 7.4 pt20 -179.12 -29.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.565 1.165 . . . . 0.0 110.293 -179.949 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 69' ' ' ALA . . . . . 0.635 ' HB3' ' CE2' ' A' ' 73' ' ' PHE . . . -76.26 -16.85 59.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 70' ' ' LYS . . . . . 0.54 ' C ' ' O ' ' A' ' 69' ' ' ALA . 3.6 mtmp? -29.6 -47.0 0.06 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.55 ' O ' ' HB2' ' A' ' 75' ' ' ARG . . . -29.08 -54.99 0.16 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.549 1.156 . . . . 0.0 111.023 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.979 ' CG2' HD11 ' A' ' 25' ' ' ILE . 4.5 m -81.28 -40.55 18.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.541 0.789 . . . . 0.0 109.277 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 73' ' ' PHE . . . . . 0.944 ' CD1' HG23 ' A' ' 72' ' ' VAL . 2.2 m-30 -79.85 40.23 0.45 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 111.005 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 1.6 p -164.16 -38.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 0.0 110.005 -179.934 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 75' ' ' ARG . . . . . 0.55 ' HB2' ' O ' ' A' ' 71' ' ' GLY . 0.0 OUTLIER -76.43 -22.73 54.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 110.312 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 76' ' ' VAL . . . . . 0.911 HG23 ' O ' ' A' ' 72' ' ' VAL . 75.8 t -58.09 -60.11 2.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 109.281 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.461 ' HB2' ' CG2' ' A' ' 87' ' ' VAL . 0.3 OUTLIER -71.35 -24.62 62.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 109.278 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.443 ' CB ' ' HA ' ' A' ' 75' ' ' ARG . . . -51.92 -55.43 20.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 109.313 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 2.7 t60 -51.08 -21.6 1.96 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.635 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 12.4 t-20 -84.04 -60.54 2.07 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.512 1.132 . . . . 0.0 109.293 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.535 ' O ' ' CB ' ' A' ' 82' ' ' TYR . 4.1 mm? -108.04 -55.46 2.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 82' ' ' TYR . . . . . 0.535 ' CB ' ' O ' ' A' ' 81' ' ' LEU . 0.1 OUTLIER 75.66 -155.27 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 110.983 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 83' ' ' LEU . . . . . 1.027 HD22 ' N ' ' A' ' 84' ' ' ALA . 0.0 OUTLIER 62.11 143.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 -179.963 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 84' ' ' ALA . . . . . 1.027 ' N ' HD22 ' A' ' 83' ' ' LEU . . . -26.99 -94.11 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 85' ' ' LYS . . . . . 0.933 ' HG3' HD11 ' A' ' 83' ' ' LEU . 0.0 OUTLIER -54.63 -170.7 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.328 179.949 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 86' ' ' ALA . . . . . 0.792 ' C ' HG13 ' A' ' 87' ' ' VAL . . . 64.47 105.78 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.792 HG13 ' C ' ' A' ' 86' ' ' ALA . 0.8 OUTLIER 70.58 157.3 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.43 1.081 . . . . 0.0 109.312 -179.981 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 88' ' ' GLN . . . . . 0.536 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 18.8 tt0 157.46 -21.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.13 . . . . 0.0 110.274 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.412 ' CD1' HD11 ' A' ' 77' ' ' LEU . 15.7 mt 67.0 128.11 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.269 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 90' ' ' HIS . . . . . 0.446 ' CD2' ' O ' ' A' ' 91' ' ' PHE . 83.6 t60 -133.11 147.33 52.13 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.473 1.108 . . . . 0.0 109.604 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 91' ' ' PHE . . . . . 0.492 ' O ' HG23 ' A' ' 92' ' ' VAL . 7.1 p90 -91.0 169.01 11.24 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 110.975 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 92' ' ' VAL . . . . . 0.801 HG21 HG23 ' A' ' 48' ' ' THR . 2.1 t -154.9 -77.64 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.293 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 93' ' ' LYS . . . . . 0.721 ' N ' HG12 ' A' ' 92' ' ' VAL . 18.2 mtmm . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.292 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' GLU . . . . . 0.578 ' O ' ' N ' ' A' ' 9' ' ' LEU . 4.6 mt-10 . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.26 -0.274 . . . . 0.0 110.26 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.486 ' HD2' ' N ' ' A' ' 9' ' ' LEU . 3.7 tmm_? 33.09 -90.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 110.295 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.578 ' N ' ' O ' ' A' ' 7' ' ' GLU . 1.3 tp -58.03 -55.69 31.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.1 . . . . 0.0 109.242 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.997 ' HA ' HD12 ' A' ' 13' ' ' ILE . 7.8 tt0 -52.77 -38.73 61.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 110.309 -179.926 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -57.36 -40.82 78.89 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 109.284 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -68.84 -37.05 78.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.997 HD12 ' HA ' ' A' ' 10' ' ' GLU . 32.5 mt -61.44 -52.01 66.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.451 1.094 . . . . 0.0 109.334 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.575 HD11 HG11 ' A' ' 38' ' ' VAL . 1.8 mp -53.5 -53.83 22.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.109 . . . . 0.0 109.287 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 3.6 ttm-85 -64.35 -14.36 55.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.1 . . . . 0.0 110.31 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.57 ' CD1' HG13 ' A' ' 76' ' ' VAL . 0.1 OUTLIER -68.76 -59.53 3.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 109.27 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.674 HD11 HD12 ' A' ' 89' ' ' ILE . 1.1 mm -56.53 -34.32 41.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 109.272 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 1.5 m-20 -66.84 -50.16 63.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.577 ' O ' HD12 ' A' ' 22' ' ' ILE . 0.1 OUTLIER -61.25 -15.56 36.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.684 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.5 OUTLIER -75.62 -66.66 0.75 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.158 . . . . 0.0 110.382 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.711 ' O ' ' C ' ' A' ' 22' ' ' ILE . 16.2 t -41.37 -47.95 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.711 ' C ' ' O ' ' A' ' 21' ' ' VAL . 20.2 mt 3.81 -82.24 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.555 1.159 . . . . 0.0 109.281 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.565 ' CG ' ' O ' ' A' ' 23' ' ' HIS . 0.0 OUTLIER -141.73 19.29 2.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.607 179.983 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.461 ' OE1' HG11 ' A' ' 72' ' ' VAL . 0.0 OUTLIER -93.85 -31.3 14.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 110.282 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.852 HG21 HG22 ' A' ' 30' ' ' VAL . 9.8 mm -88.86 11.99 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 109.276 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' TYR . . . . . 0.449 ' C ' ' N ' ' A' ' 28' ' ' GLU . 0.1 OUTLIER 45.83 46.5 11.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 110.988 -179.964 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 27' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 26' ' ' TYR . 42.0 m-20 40.12 29.88 0.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.092 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.455 ' HB3' HG22 ' A' ' 25' ' ' ILE . 29.3 tp10 -43.55 -76.81 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.281 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.527 ' O ' ' N ' ' A' ' 31' ' ' LYS . 0.4 OUTLIER -162.06 -46.04 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 110.398 -179.995 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 30' ' ' VAL . . . . . 0.979 ' HA ' HG13 ' A' ' 62' ' ' VAL . 3.3 m -40.17 -24.8 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.276 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 31' ' ' LYS . . . . . 0.527 ' N ' ' O ' ' A' ' 29' ' ' THR . 4.4 tmtm? -67.16 40.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.113 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 32' ' ' THR . . . . . 0.62 ' H ' ' C ' ' A' ' 30' ' ' VAL . 12.8 t -150.4 -36.82 0.15 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 0.0 110.42 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 33' ' ' GLY . . . . . 0.478 ' HA3' HD22 ' A' ' 51' ' ' LEU . . . -36.61 -73.81 0.11 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.514 1.133 . . . . 0.0 110.995 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.424 ' HB2' ' O ' ' A' ' 33' ' ' GLY . 41.8 m80 68.05 91.21 0.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 0.763 . . . . 0.0 109.59 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.903 HG11 HG23 ' A' ' 38' ' ' VAL . 59.4 t -66.64 151.16 10.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 109.273 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 2.8 p -134.55 25.43 3.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 110.397 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 37' ' ' HIS . . . . . 0.679 ' H ' HG12 ' A' ' 35' ' ' VAL . 0.1 OUTLIER -156.96 -73.31 0.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.429 1.081 . . . . 0.0 109.582 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.903 HG23 HG11 ' A' ' 35' ' ' VAL . 0.9 OUTLIER 59.83 116.34 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.303 -179.946 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -131.33 122.76 26.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.979 HD12 ' HA ' ' A' ' 44' ' ' LEU . 2.3 mm? -93.86 154.12 17.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 109.308 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.4 m -153.99 142.73 20.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 110.037 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 42' ' ' ASP . . . . . 0.538 ' O ' HD12 ' A' ' 45' ' ' LEU . 3.5 t0 63.07 85.32 0.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 43' ' ' ASP . . . . . 0.789 ' O ' HD12 ' A' ' 44' ' ' LEU . 2.9 t0 38.4 55.55 1.81 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 109.267 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.979 ' HA ' HD12 ' A' ' 40' ' ' LEU . 0.2 OUTLIER 36.71 44.91 0.37 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.934 HD23 HG12 ' A' ' 87' ' ' VAL . 12.7 mt -86.21 -33.2 20.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.414 1.071 . . . . 0.0 109.341 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.863 ' O ' HD13 ' A' ' 40' ' ' LEU . 16.0 m-70 -119.3 124.95 47.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.575 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 47' ' ' VAL . . . . . 0.854 ' HB ' HG23 ' A' ' 89' ' ' ILE . 92.5 t -101.66 100.57 10.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.276 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 48' ' ' THR . . . . . 1.046 HG23 HG21 ' A' ' 92' ' ' VAL . 99.9 m -79.49 87.53 5.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 110.383 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.654 HG13 HG12 ' A' ' 47' ' ' VAL . 27.8 m -83.03 126.1 40.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 109.253 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 50' ' ' TYR . . . . . 0.445 ' H ' HG13 ' A' ' 35' ' ' VAL . 4.1 m-85 -93.4 59.25 2.94 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.467 1.104 . . . . 0.0 110.995 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.603 HD21 ' CZ ' ' A' ' 66' ' ' PHE . 28.8 mt -37.26 125.12 0.99 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.33 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 52' ' ' ASP . . . . . 0.662 ' O ' ' C ' ' A' ' 53' ' ' CYS . 2.8 t0 -120.53 -5.49 9.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.12 . . . . 0.0 109.345 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.662 ' C ' ' O ' ' A' ' 52' ' ' ASP . 33.8 t 18.39 -103.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 108.299 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 54' ' ' TYR . . . . . 0.478 ' O ' ' HB2' ' A' ' 55' ' ' ASN . 5.0 m-85 -138.34 76.46 1.58 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 110.95 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 55' ' ' ASN . . . . . 0.502 ' CB ' ' HG3' ' A' ' 57' ' ' GLU . 1.8 m120 67.85 39.26 2.65 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 56' ' ' ARG . . . . . 0.571 ' HA ' ' HB ' ' A' ' 59' ' ' ILE . 0.0 OUTLIER 44.4 25.17 0.11 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 110.273 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.502 ' HG3' ' CB ' ' A' ' 55' ' ' ASN . 16.4 mt-10 -82.69 -22.98 34.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.468 1.105 . . . . 0.0 110.29 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.455 ' O ' ' N ' ' A' ' 61' ' ' ARG . 1.5 tp60 -122.05 -6.38 8.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.54 1.15 . . . . 0.0 110.34 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 59' ' ' ILE . . . . . 0.571 ' HB ' ' HA ' ' A' ' 56' ' ' ARG . 0.7 OUTLIER -42.01 -50.83 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.455 1.097 . . . . 0.0 109.297 -179.999 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 60' ' ' ASP . . . . . 0.447 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 78.3 m-20 -40.25 -37.36 0.63 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.149 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 61' ' ' ARG . . . . . 0.455 ' N ' ' O ' ' A' ' 58' ' ' GLN . 0.1 OUTLIER -80.78 -43.65 19.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 110.288 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 0.979 HG13 ' HA ' ' A' ' 30' ' ' VAL . 19.8 t -61.84 -61.89 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.34 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 63' ' ' VAL . . . . . 0.514 HG13 ' CG ' ' A' ' 91' ' ' PHE . 36.7 t -52.49 -42.32 38.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -61.15 -38.89 96.35 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.509 1.13 . . . . 0.0 110.974 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -75.42 -37.98 60.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 0.785 . . . . 0.0 109.296 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 66' ' ' PHE . . . . . 0.672 ' CE1' ' HB ' ' A' ' 30' ' ' VAL . 1.6 m-85 -56.04 -26.41 48.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 111.055 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 47.2 t-20 -63.35 -53.43 52.7 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 18.5 mt-30 -76.8 -0.86 25.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 110.296 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 69' ' ' ALA . . . . . 0.656 ' HB1' ' CD1' ' A' ' 25' ' ' ILE . . . -113.57 2.84 15.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 0.0 109.3 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 70' ' ' LYS . . . . . 0.417 ' O ' ' CB ' ' A' ' 74' ' ' SER . 24.7 mttt -61.8 -11.79 14.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.281 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -71.63 -61.29 3.91 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.539 1.149 . . . . 0.0 110.988 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.59 HG21 HD11 ' A' ' 25' ' ' ILE . 1.0 OUTLIER -59.21 -43.56 89.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 0.763 . . . . 0.0 109.259 -179.963 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 73' ' ' PHE . . . . . 0.95 ' HB3' HD12 ' A' ' 89' ' ' ILE . 14.3 m-30 -62.18 -48.85 78.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.125 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 74' ' ' SER . . . . . 0.417 ' CB ' ' O ' ' A' ' 70' ' ' LYS . 84.4 p -62.29 -32.08 72.76 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 109.968 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 75' ' ' ARG . . . . . 0.606 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 0.5 OUTLIER -62.77 -36.05 81.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.567 1.167 . . . . 0.0 110.304 -179.988 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 76' ' ' VAL . . . . . 0.57 HG13 ' CD1' ' A' ' 16' ' ' LEU . 57.6 t -49.85 -55.12 5.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.275 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.717 HD21 ' CG2' ' A' ' 47' ' ' VAL . 0.2 OUTLIER -68.62 -20.88 64.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.342 179.969 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.606 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -67.91 -43.38 79.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.315 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -64.66 -15.69 61.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.62 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 2.8 m-80 -89.17 -74.97 0.45 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 109.291 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.444 ' HB2' HG11 ' A' ' 87' ' ' VAL . 4.6 mm? -98.42 -103.51 0.2 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 109.339 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 82' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER 178.14 -167.48 0.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 111.003 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER 62.96 165.45 0.12 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.339 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -109.13 -45.23 3.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.37 -39.36 89.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 0.0 109.275 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 86' ' ' ALA . . . . . . . . . . . . . . . -62.35 -77.33 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.348 179.95 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.934 HG12 HD23 ' A' ' 45' ' ' LEU . 5.7 m -86.77 133.61 29.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 109.354 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 88' ' ' GLN . . . . . 0.473 ' N ' HD13 ' A' ' 77' ' ' LEU . 0.0 OUTLIER -178.64 134.18 0.14 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 110.301 -179.969 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.95 HD12 ' HB3' ' A' ' 73' ' ' PHE . 12.2 mt -76.76 145.43 10.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.335 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 90' ' ' HIS . . . . . 0.42 ' O ' ' O ' ' A' ' 47' ' ' VAL . 3.0 t-80 -128.0 131.7 49.21 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 109.594 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 91' ' ' PHE . . . . . 0.568 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.9 p90 -83.04 139.35 33.31 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 110.988 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 92' ' ' VAL . . . . . 1.046 HG21 HG23 ' A' ' 48' ' ' THR . 70.3 t -131.16 152.71 37.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.149 . . . . 0.0 109.271 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 19.1 ptpt . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.517 1.136 . . . . 0.0 109.287 179.978 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 5.2 mt-10 . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 24.8 mmt85 -58.03 -95.37 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.127 . . . . 0.0 110.315 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.783 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.5 OUTLIER -56.64 -45.06 81.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.152 . . . . 0.0 109.313 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.486 ' O ' HD13 ' A' ' 14' ' ' ILE . 4.0 tt0 -38.19 -66.73 0.24 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.328 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 19.4 t-20 -52.66 -50.06 63.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -42.31 -46.29 4.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.299 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.783 HD12 ' O ' ' A' ' 9' ' ' LEU . 2.8 mp -66.08 -52.54 47.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.366 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.486 HD13 ' O ' ' A' ' 10' ' ' GLU . 1.7 mp -45.42 -51.73 2.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.456 1.097 . . . . 0.0 109.312 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 25.4 ttt85 -63.08 -26.53 68.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 110.35 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.453 ' N ' ' O ' ' A' ' 13' ' ' ILE . 5.3 tp -58.71 -67.43 0.36 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.153 . . . . 0.0 109.314 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.81 ' O ' HG23 ' A' ' 21' ' ' VAL . 3.1 mm -48.82 -35.04 6.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.14 . . . . 0.0 109.3 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 4.4 t30 -60.46 -52.27 65.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 109.281 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.34 -38.44 12.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 110.319 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.611 HG21 ' HB ' ' A' ' 72' ' ' VAL . 0.5 OUTLIER -77.28 -36.01 54.61 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 110.385 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.81 HG23 ' O ' ' A' ' 17' ' ' ILE . 93.2 t -71.7 -3.72 4.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 17.5 mt -46.84 -57.74 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 109.259 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 6.7 t60 -160.8 33.88 0.15 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.491 1.119 . . . . 0.0 109.61 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 8.0 tp10 -128.01 39.32 3.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 110.274 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.868 HD11 HG21 ' A' ' 72' ' ' VAL . 24.9 mm -143.41 62.52 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.322 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' TYR . . . . . 0.416 ' CB ' ' O ' ' A' ' 25' ' ' ILE . 1.9 t80 68.06 -63.23 0.33 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.564 1.165 . . . . 0.0 111.02 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 27' ' ' ASN . . . . . 0.446 ' N ' ' O ' ' A' ' 25' ' ' ILE . 36.2 m-20 -171.83 60.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.336 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.401 ' C ' ' O ' ' A' ' 27' ' ' ASN . 13.8 pt-20 38.72 54.08 1.95 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.467 1.104 . . . . 0.0 110.312 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.883 ' O ' HG22 ' A' ' 32' ' ' THR . 0.8 OUTLIER -86.67 -57.28 3.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.436 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 30' ' ' VAL . . . . . 1.011 ' HA ' HG13 ' A' ' 62' ' ' VAL . 3.9 m -61.5 -12.45 6.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 109.315 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 25.8 tttm -49.55 -22.98 1.41 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.15 . . . . 0.0 109.286 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 32' ' ' THR . . . . . 0.883 HG22 ' O ' ' A' ' 29' ' ' THR . 2.0 t -91.41 -25.69 19.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.439 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 33' ' ' GLY . . . . . 0.497 ' N ' ' O ' ' A' ' 30' ' ' VAL . . . -32.25 -92.25 0.01 OUTLIER Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.451 1.094 . . . . 0.0 110.977 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.581 ' O ' HG23 ' A' ' 36' ' ' THR . 3.2 t-160 81.51 107.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 0.755 . . . . 0.0 109.594 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.822 HG11 HG23 ' A' ' 38' ' ' VAL . 2.6 t -63.12 -50.9 77.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 36' ' ' THR . . . . . 0.703 HG23 ' C ' ' A' ' 35' ' ' VAL . 0.7 OUTLIER 64.71 9.32 5.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 110.431 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 37' ' ' HIS . . . . . 0.493 ' O ' HG12 ' A' ' 38' ' ' VAL . 1.8 t-80 -155.24 -82.01 0.07 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.608 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.822 HG23 HG11 ' A' ' 35' ' ' VAL . 0.4 OUTLIER 66.39 136.56 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.282 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.32 113.79 15.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.437 1.085 . . . . 0.0 109.31 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.948 HD12 ' O ' ' A' ' 43' ' ' ASP . 2.0 mm? -85.48 104.78 15.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 1.147 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 41' ' ' SER . . . . . 0.495 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 0.6 OUTLIER -87.21 117.73 26.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 110.009 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 42' ' ' ASP . . . . . 0.495 ' CB ' ' O ' ' A' ' 41' ' ' SER . 0.4 OUTLIER 83.06 -69.91 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 43' ' ' ASP . . . . . 0.948 ' O ' HD12 ' A' ' 40' ' ' LEU . 0.5 OUTLIER -169.93 -48.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.154 . . . . 0.0 109.272 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -163.32 27.61 0.09 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 109.254 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.418 ' HA ' HD23 ' A' ' 45' ' ' LEU . 2.6 mt -89.47 -52.26 5.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.105 . . . . 0.0 109.302 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.452 ' HB2' ' CB ' ' A' ' 41' ' ' SER . 5.4 m-70 -120.17 120.23 35.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.637 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 47' ' ' VAL . . . . . 0.7 HG12 HG13 ' A' ' 49' ' ' VAL . 4.4 t -110.81 92.89 2.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.102 . . . . 0.0 109.295 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.915 ' CG2' HG21 ' A' ' 92' ' ' VAL . 85.6 m -80.09 96.3 6.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 1.157 . . . . 0.0 110.388 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.79 HG12 HG23 ' A' ' 38' ' ' VAL . 32.7 m -96.11 122.39 47.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 50' ' ' TYR . . . . . 0.755 ' CE2' HG11 ' A' ' 92' ' ' VAL . 5.4 m-85 -98.23 65.77 1.73 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 111.017 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 1.021 HD13 ' CE2' ' A' ' 66' ' ' PHE . 5.1 mt -39.97 144.81 0.18 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 109.328 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 52' ' ' ASP . . . . . 0.597 ' O ' ' C ' ' A' ' 53' ' ' CYS . 1.8 t70 -140.39 5.8 2.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.681 ' HB3' HG21 ' A' ' 62' ' ' VAL . 29.7 p 24.6 -133.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 108.266 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 54' ' ' TYR . . . . . 0.44 ' N ' ' SG ' ' A' ' 53' ' ' CYS . 0.1 OUTLIER -71.37 -60.81 2.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.583 1.177 . . . . 0.0 111.008 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 55' ' ' ASN . . . . . 0.461 ' O ' ' CB ' ' A' ' 56' ' ' ARG . 9.5 m120 -163.09 34.89 0.1 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.331 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 56' ' ' ARG . . . . . 0.461 ' CB ' ' O ' ' A' ' 55' ' ' ASN . 0.0 OUTLIER 81.71 -11.65 1.04 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.552 1.158 . . . . 0.0 110.291 179.995 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 28.4 mt-10 -82.27 -14.92 54.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.431 ' OE1' ' CD1' ' A' ' 54' ' ' TYR . 1.5 tt0 -114.21 -6.4 13.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 0.0 110.315 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 59' ' ' ILE . . . . . 0.643 HD12 ' SG ' ' A' ' 53' ' ' CYS . 0.2 OUTLIER -51.33 -52.33 20.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 179.993 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 60' ' ' ASP . . . . . 0.496 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.3 OUTLIER -40.03 -38.99 0.79 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -76.93 -47.68 20.32 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 110.33 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 1.011 HG13 ' HA ' ' A' ' 30' ' ' VAL . 20.2 t -64.39 -65.52 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 109.254 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 63' ' ' VAL . . . . . 0.483 HG23 HG13 ' A' ' 59' ' ' ILE . 11.8 t -44.85 -40.6 2.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -63.89 -36.72 93.66 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.539 1.149 . . . . 0.0 111.007 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 65' ' ' ALA . . . . . 0.688 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -76.96 -41.08 44.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 0.744 . . . . 0.0 109.31 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 66' ' ' PHE . . . . . 1.021 ' CE2' HD13 ' A' ' 51' ' ' LEU . 2.5 m-85 -56.1 -28.11 56.41 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 110.994 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 55.1 t-20 -56.99 -64.03 1.01 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 179.956 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 20.0 pt20 -73.43 -4.22 32.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.125 . . . . 0.0 110.318 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 69' ' ' ALA . . . . . 0.685 ' HB1' ' CE2' ' A' ' 73' ' ' PHE . . . -78.71 -25.67 44.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 109.31 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 70' ' ' LYS . . . . . 0.57 ' C ' ' O ' ' A' ' 69' ' ' ALA . 0.7 OUTLIER -27.1 -58.04 0.09 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.454 1.097 . . . . 0.0 109.267 -179.982 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.503 ' O ' ' HB2' ' A' ' 75' ' ' ARG . . . -31.25 -63.16 0.22 Allowed Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.519 1.137 . . . . 0.0 110.984 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.868 HG21 HD11 ' A' ' 25' ' ' ILE . 5.7 m -73.64 -38.96 52.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.535 0.785 . . . . 0.0 109.294 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 73' ' ' PHE . . . . . 0.762 ' CD1' HG23 ' A' ' 72' ' ' VAL . 6.5 m-30 -80.22 37.78 0.39 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 111.015 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 74' ' ' SER . . . . . 0.402 ' H ' ' C ' ' A' ' 72' ' ' VAL . 1.2 p -163.94 -39.58 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 109.962 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 75' ' ' ARG . . . . . 0.558 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 12.1 ttm180 -72.97 -27.08 61.6 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.477 1.111 . . . . 0.0 110.321 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 76' ' ' VAL . . . . . 0.836 HG23 ' O ' ' A' ' 72' ' ' VAL . 74.9 t -58.79 -68.98 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.933 ' HB2' HG22 ' A' ' 87' ' ' VAL . 0.4 OUTLIER -54.86 -35.12 63.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.256 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.558 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -44.27 -46.53 9.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.127 . . . . 0.0 109.352 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 79' ' ' HIS . . . . . 0.409 ' HB2' ' O ' ' A' ' 76' ' ' VAL . 3.6 m-70 -40.38 -29.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 109.597 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 80' ' ' ASN . . . . . 0.438 ' N ' ' C ' ' A' ' 78' ' ' ALA . 3.0 m-80 -92.73 -69.14 0.76 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.505 ' CB ' ' HB ' ' A' ' 87' ' ' VAL . 0.1 OUTLIER -78.07 -149.49 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.438 1.086 . . . . 0.0 109.266 -179.978 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 82' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -98.03 -165.61 1.27 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.959 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 83' ' ' LEU . . . . . 0.535 ' H ' HD22 ' A' ' 83' ' ' LEU . 0.1 OUTLIER -70.88 -141.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 84' ' ' ALA . . . . . 0.695 ' O ' ' C ' ' A' ' 85' ' ' LYS . . . -36.35 -62.79 0.43 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.115 . . . . 0.0 109.273 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 85' ' ' LYS . . . . . 0.695 ' C ' ' O ' ' A' ' 84' ' ' ALA . 0.0 OUTLIER 9.29 -80.52 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.552 1.158 . . . . 0.0 109.305 179.984 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 86' ' ' ALA . . . . . 0.649 ' N ' ' O ' ' A' ' 84' ' ' ALA . . . -144.93 -121.81 0.08 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.933 HG22 ' HB2' ' A' ' 77' ' ' LEU . 2.3 p 26.21 89.05 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.293 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 88' ' ' GLN . . . . . 0.463 ' HA ' HD13 ' A' ' 77' ' ' LEU . 31.4 tt0 -159.74 155.46 25.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.145 . . . . 0.0 110.306 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.635 HG12 HG11 ' A' ' 47' ' ' VAL . 11.0 mt -89.23 121.88 39.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 90' ' ' HIS . . . . . 0.463 ' O ' HG22 ' A' ' 49' ' ' VAL . 58.4 t-80 -104.37 138.31 40.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 109.632 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 91' ' ' PHE . . . . . 0.521 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 2.5 p90 -86.48 150.66 24.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 111.045 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 92' ' ' VAL . . . . . 0.915 HG21 ' CG2' ' A' ' 48' ' ' THR . 11.2 t -143.48 127.46 13.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.14 . . . . 0.0 109.292 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.545 1.153 . . . . 0.0 109.335 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 6.0 mt-10 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.322 -0.251 . . . . 0.0 110.322 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 14.5 mtt85 -72.56 -80.07 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 110.345 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.983 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.5 OUTLIER -56.89 -44.14 82.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.994 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.427 ' N ' ' HG ' ' A' ' 9' ' ' LEU . 0.5 OUTLIER -46.42 -65.57 0.53 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.145 . . . . 0.0 110.318 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 49.6 t-20 -54.4 -21.13 8.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.47 1.106 . . . . 0.0 109.322 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' ASP . . . . . 0.489 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 0.5 OUTLIER -73.24 -46.1 52.15 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.5 1.125 . . . . 0.0 109.312 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.983 HD12 ' O ' ' A' ' 9' ' ' LEU . 3.6 mp -69.82 -38.13 75.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 109.297 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.832 HD11 HG11 ' A' ' 38' ' ' VAL . 1.7 mp -66.37 -51.58 56.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.545 1.153 . . . . 0.0 109.279 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 5.3 ttm180 -66.37 -20.65 66.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.304 -179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 1.02 HD22 HG13 ' A' ' 76' ' ' VAL . 5.5 mt -63.63 -68.13 0.37 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.327 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.622 ' CD1' ' CD1' ' A' ' 73' ' ' PHE . 2.2 mm -52.34 -30.08 13.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.287 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 18.9 t-20 -68.39 -37.74 80.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 109.289 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 7.2 tpp180 -65.33 -25.45 67.61 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 0.0 110.287 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.751 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.7 OUTLIER -72.81 -73.93 0.19 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 110.364 -179.945 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.751 ' N ' HG22 ' A' ' 20' ' ' THR . 7.5 t -45.23 -25.0 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 109.337 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.443 ' N ' ' C ' ' A' ' 20' ' ' THR . 0.3 OUTLIER -49.11 -46.15 17.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.323 179.98 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -141.42 43.87 1.75 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 109.598 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.428 ' HB2' ' O ' ' A' ' 20' ' ' THR . 2.0 mm-40 -151.57 -167.15 2.71 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 110.264 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.571 ' O ' ' C ' ' A' ' 26' ' ' TYR . 3.7 mm 69.2 88.7 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 26' ' ' TYR . . . . . 0.571 ' C ' ' O ' ' A' ' 25' ' ' ILE . 84.9 t80 -21.94 -56.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 110.978 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 27' ' ' ASN . . . . . 0.415 ' O ' HG22 ' A' ' 25' ' ' ILE . 1.2 t30 -102.43 138.51 39.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 109.293 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -82.28 48.43 1.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.312 179.936 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.594 HG22 ' N ' ' A' ' 30' ' ' VAL . 0.7 OUTLIER -87.8 -67.02 0.85 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 110.373 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 30' ' ' VAL . . . . . 1.052 ' HA ' HG13 ' A' ' 62' ' ' VAL . 1.7 m -48.98 -22.31 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.15 . . . . 0.0 109.346 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 31' ' ' LYS . . . . . 0.48 ' HA ' HG11 ' A' ' 21' ' ' VAL . 0.1 OUTLIER -41.28 -27.87 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.33 -179.998 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 32' ' ' THR . . . . . 0.526 HG23 ' N ' ' A' ' 33' ' ' GLY . 6.1 t -73.36 -55.03 6.94 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.447 1.092 . . . . 0.0 110.366 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 33' ' ' GLY . . . . . 0.526 ' N ' HG23 ' A' ' 32' ' ' THR . . . -42.99 147.95 0.69 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.507 1.129 . . . . 0.0 110.986 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.494 ' O ' ' O ' ' A' ' 35' ' ' VAL . 30.1 t-80 -152.16 16.41 0.64 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 0.761 . . . . 0.0 109.617 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.764 HG11 ' HB ' ' A' ' 38' ' ' VAL . 69.6 t 58.34 127.78 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 109.308 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 36' ' ' THR . . . . . 0.767 HG22 ' HB3' ' A' ' 50' ' ' TYR . 14.6 t -102.07 47.05 0.91 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.137 . . . . 0.0 110.414 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 37' ' ' HIS . . . . . 0.654 ' CB ' ' O ' ' A' ' 36' ' ' THR . 2.8 t-160 101.41 83.6 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 109.587 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.832 HG11 HD11 ' A' ' 14' ' ' ILE . 2.5 p -72.03 140.24 18.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 0.0 109.331 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.28 98.22 8.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.332 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.45 HD12 ' O ' ' A' ' 43' ' ' ASP . 1.5 mm? -65.91 138.98 58.22 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.441 1.088 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 38.5 m -151.22 134.14 15.81 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.134 . . . . 0.0 110.021 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 42' ' ' ASP . . . . . 0.577 ' O ' ' CB ' ' A' ' 43' ' ' ASP . 1.0 OUTLIER 67.09 11.25 8.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.286 179.963 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 43' ' ' ASP . . . . . 1.013 ' O ' HD23 ' A' ' 44' ' ' LEU . 19.8 t0 88.2 -49.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.132 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 1.013 HD23 ' O ' ' A' ' 43' ' ' ASP . 0.0 OUTLIER -153.31 -39.71 0.1 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.324 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.458 ' CB ' ' HB3' ' A' ' 42' ' ' ASP . 0.4 OUTLIER -36.24 -32.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 109.288 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.5 ' N ' ' O ' ' A' ' 44' ' ' LEU . 69.3 m-70 -133.4 116.54 16.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.107 . . . . 0.0 109.599 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 42.1 t -131.25 95.23 2.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.291 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.842 ' CG2' HG21 ' A' ' 92' ' ' VAL . 49.4 m -86.82 103.08 14.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.494 1.121 . . . . 0.0 110.357 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.647 ' HB ' HG22 ' A' ' 35' ' ' VAL . 4.1 m -95.44 131.23 42.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.31 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 50' ' ' TYR . . . . . 0.767 ' HB3' HG22 ' A' ' 36' ' ' THR . 7.7 m-85 -107.2 65.86 0.66 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 111.019 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.906 HD13 ' CE1' ' A' ' 66' ' ' PHE . 4.6 mt -32.58 -74.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 52' ' ' ASP . . . . . 0.604 ' O ' ' C ' ' A' ' 53' ' ' CYS . 0.6 OUTLIER 66.57 4.47 3.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.338 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.665 ' HB2' HG21 ' A' ' 62' ' ' VAL . 34.3 t 25.2 -103.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 108.289 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 54' ' ' TYR . . . . . 0.564 ' O ' ' CB ' ' A' ' 55' ' ' ASN . 3.2 m-85 -137.72 73.33 1.44 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 110.989 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 55' ' ' ASN . . . . . 0.564 ' CB ' ' O ' ' A' ' 54' ' ' TYR . 9.6 t30 87.77 8.99 0.16 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 109.297 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 56' ' ' ARG . . . . . 0.465 ' HA ' HD13 ' A' ' 59' ' ' ILE . 0.1 OUTLIER 67.11 16.8 10.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.328 -179.985 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.56 -13.64 61.06 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.525 1.141 . . . . 0.0 110.308 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.522 ' O ' HG23 ' A' ' 62' ' ' VAL . 0.9 OUTLIER -133.94 5.69 3.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.312 -179.963 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 59' ' ' ILE . . . . . 0.737 HG13 HG23 ' A' ' 63' ' ' VAL . 1.1 tp -49.22 -53.01 9.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 60' ' ' ASP . . . . . 0.486 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 17.2 t70 -39.9 -37.94 0.63 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.568 1.167 . . . . 0.0 109.271 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 2.7 mmt180 -81.63 -49.34 10.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 110.273 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 1.052 HG13 ' HA ' ' A' ' 30' ' ' VAL . 16.3 t -60.11 -64.55 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.145 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 63' ' ' VAL . . . . . 0.737 HG23 HG13 ' A' ' 59' ' ' ILE . 42.0 t -51.68 -44.32 35.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -57.12 -38.44 85.88 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.485 1.116 . . . . 0.0 110.993 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 65' ' ' ALA . . . . . 0.566 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.06 -38.56 52.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 0.764 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 66' ' ' PHE . . . . . 0.906 ' CE1' HD13 ' A' ' 51' ' ' LEU . 1.3 m-85 -55.95 -25.07 41.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 110.972 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 22.8 t-20 -65.37 -44.93 86.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.348 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 68' ' ' GLN . . . . . 0.431 ' HG3' ' N ' ' A' ' 69' ' ' ALA . 6.2 pt20 -76.62 -26.15 54.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 110.268 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 69' ' ' ALA . . . . . 0.648 ' HB3' ' CE2' ' A' ' 73' ' ' PHE . . . -80.51 -11.08 59.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 109.266 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 2.0 pttp -46.64 -24.77 0.59 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 109.257 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.422 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -72.37 -60.21 4.18 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.547 1.154 . . . . 0.0 110.97 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.533 HG21 HD13 ' A' ' 25' ' ' ILE . 23.6 m -56.87 -44.66 82.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.533 0.784 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 73' ' ' PHE . . . . . 0.848 ' HB3' HD12 ' A' ' 89' ' ' ILE . 20.8 m-30 -55.88 -51.59 67.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 111.011 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 74' ' ' SER . . . . . 0.801 ' HA ' HD12 ' A' ' 77' ' ' LEU . 33.2 p -60.03 -35.23 74.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 110.004 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 75' ' ' ARG . . . . . 0.626 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 0.0 OUTLIER -55.88 -44.75 78.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.294 -179.941 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 76' ' ' VAL . . . . . 1.02 HG13 HD22 ' A' ' 16' ' ' LEU . 47.6 t -48.78 -47.93 15.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.148 . . . . 0.0 109.322 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.804 ' HB3' HG21 ' A' ' 87' ' ' VAL . 0.2 OUTLIER -71.82 -34.08 69.04 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.572 1.17 . . . . 0.0 109.297 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.626 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -43.59 -37.96 2.77 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.52 1.138 . . . . 0.0 109.301 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 79' ' ' HIS . . . . . 0.408 ' C ' ' O ' ' A' ' 78' ' ' ALA . 0.1 OUTLIER -39.08 -29.62 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 109.536 -179.944 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 80' ' ' ASN . . . . . 0.463 ' N ' ' O ' ' A' ' 78' ' ' ALA . 76.6 m-20 -110.57 -66.88 1.03 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.319 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.64 ' O ' ' CB ' ' A' ' 82' ' ' TYR . 3.4 mm? -86.79 -170.79 3.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 109.266 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 82' ' ' TYR . . . . . 0.64 ' CB ' ' O ' ' A' ' 81' ' ' LEU . 0.4 OUTLIER 152.19 -48.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.145 . . . . 0.0 110.981 179.974 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 83' ' ' LEU . . . . . 0.747 HD23 ' N ' ' A' ' 84' ' ' ALA . 0.0 OUTLIER -70.11 -111.19 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 84' ' ' ALA . . . . . 0.747 ' N ' HD23 ' A' ' 83' ' ' LEU . . . -45.02 -20.01 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 85' ' ' LYS . . . . . 0.771 ' O ' ' HB3' ' A' ' 86' ' ' ALA . 0.8 OUTLIER 90.55 -134.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.32 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 86' ' ' ALA . . . . . 0.771 ' HB3' ' O ' ' A' ' 85' ' ' LYS . . . 96.43 33.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.431 1.082 . . . . 0.0 109.309 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.804 HG21 ' HB3' ' A' ' 77' ' ' LEU . 10.7 p -170.94 157.09 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.469 1.106 . . . . 0.0 109.307 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 88' ' ' GLN . . . . . 0.437 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 3.1 mt-30 165.39 126.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 110.323 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.848 HD12 ' HB3' ' A' ' 73' ' ' PHE . 85.9 mt -74.57 135.22 27.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.124 . . . . 0.0 109.284 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 56.8 t-80 -114.76 136.07 53.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.587 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 91' ' ' PHE . . . . . 0.573 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.4 p90 -89.72 150.26 22.39 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.532 1.145 . . . . 0.0 111.026 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 92' ' ' VAL . . . . . 0.842 HG21 ' CG2' ' A' ' 48' ' ' THR . 5.1 t -143.63 145.43 22.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.311 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 93' ' ' LYS . . . . . 0.446 ' O ' ' NH2' ' A' ' 56' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.14 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.247 -0.279 . . . . 0.0 110.247 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 9.9 ttt180 -70.66 -69.88 0.34 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.324 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.687 HD23 ' H ' ' A' ' 10' ' ' GLU . 0.6 OUTLIER -59.86 -50.51 73.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.149 . . . . 0.0 109.274 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.903 ' HA ' HD12 ' A' ' 13' ' ' ILE . 0.2 OUTLIER -46.5 -51.18 15.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.328 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 6.0 m-20 -58.28 -52.07 67.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.27 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -47.87 -36.91 12.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.127 . . . . 0.0 109.339 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.903 HD12 ' HA ' ' A' ' 10' ' ' GLU . 6.5 mt -71.2 -50.54 40.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.553 HD13 ' O ' ' A' ' 10' ' ' GLU . 1.7 mp -50.6 -53.77 11.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 109.296 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 37.7 ttp180 -61.75 -28.31 69.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.412 ' HG ' ' CG1' ' A' ' 76' ' ' VAL . 1.8 tp -57.03 -63.44 1.21 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 1.13 . . . . 0.0 109.346 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.686 HD12 ' CD1' ' A' ' 73' ' ' PHE . 1.6 mm -48.53 -40.95 11.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.269 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' ASN . . . . . 0.778 ' O ' HG23 ' A' ' 22' ' ' ILE . 1.0 OUTLIER -53.08 -52.03 59.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 109.316 -179.945 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -48.55 -43.11 35.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.548 1.155 . . . . 0.0 110.306 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.523 ' O ' ' N ' ' A' ' 24' ' ' GLU . 0.4 OUTLIER -69.5 -31.07 69.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 110.444 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.547 ' HA ' ' CG1' ' A' ' 25' ' ' ILE . 72.0 t -71.88 -40.71 68.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 109.33 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.778 HG23 ' O ' ' A' ' 18' ' ' ASN . 0.6 OUTLIER -79.21 -29.81 13.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.242 -179.945 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 18.8 t60 -94.29 -5.15 47.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 109.603 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.533 ' O ' ' O ' ' A' ' 21' ' ' VAL . 0.0 OUTLIER -153.34 -152.64 0.43 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 110.259 -179.967 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.82 HG21 ' O ' ' A' ' 29' ' ' THR . 42.7 mm 63.33 63.38 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 109.291 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' TYR . . . . . 0.476 ' O ' ' N ' ' A' ' 28' ' ' GLU . 1.6 m-85 -34.55 -79.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 110.998 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 27' ' ' ASN . . . . . 0.591 ' O ' ' N ' ' A' ' 29' ' ' THR . 3.9 m120 -55.2 88.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.498 ' C ' ' O ' ' A' ' 27' ' ' ASN . 6.6 pt-20 -30.64 90.17 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 110.322 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.92 ' O ' HG22 ' A' ' 30' ' ' VAL . 28.6 m -159.91 162.86 34.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 110.371 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 30' ' ' VAL . . . . . 0.92 HG22 ' O ' ' A' ' 29' ' ' THR . 0.8 OUTLIER 81.75 -26.25 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.319 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 31' ' ' LYS . . . . . 0.474 ' HA ' HG11 ' A' ' 21' ' ' VAL . 2.7 tttt -57.46 -28.31 63.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 32' ' ' THR . . . . . 0.464 ' CG2' ' SG ' ' A' ' 53' ' ' CYS . 10.1 t -77.1 -45.13 27.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.135 . . . . 0.0 110.403 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 33' ' ' GLY . . . . . 0.443 ' HA3' HG11 ' A' ' 62' ' ' VAL . . . -63.6 109.54 2.82 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.492 1.12 . . . . 0.0 111.025 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.557 ' C ' HG23 ' A' ' 35' ' ' VAL . 17.1 p80 -114.25 9.57 17.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 0.774 . . . . 0.0 109.629 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.619 HG11 ' CB ' ' A' ' 38' ' ' VAL . 2.3 t 73.16 173.88 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.549 1.155 . . . . 0.0 109.324 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 36' ' ' THR . . . . . 0.559 ' H ' HG12 ' A' ' 35' ' ' VAL . 19.2 p -114.74 -21.76 10.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.552 1.157 . . . . 0.0 110.372 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 37' ' ' HIS . . . . . 0.603 ' O ' HG12 ' A' ' 38' ' ' VAL . 18.2 m-70 -160.61 -43.14 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.594 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.798 HG23 ' HA ' ' A' ' 49' ' ' VAL . 0.3 OUTLIER 55.95 122.64 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.974 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 39' ' ' LYS . . . . . 0.575 ' CG ' ' HB ' ' A' ' 48' ' ' THR . 0.0 OUTLIER -97.98 132.11 43.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.097 . . . . 0.0 109.294 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.48 ' CD2' HG22 ' A' ' 47' ' ' VAL . 1.6 mm? -114.89 120.67 40.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.272 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 41' ' ' SER . . . . . 0.448 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 0.3 OUTLIER -156.12 161.17 40.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 110.022 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 42' ' ' ASP . . . . . 0.498 ' O ' ' CB ' ' A' ' 43' ' ' ASP . 3.4 t0 78.49 6.81 2.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 43' ' ' ASP . . . . . 0.785 ' O ' HD12 ' A' ' 44' ' ' LEU . 3.4 t0 81.76 39.09 0.06 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 109.286 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.785 HD12 ' O ' ' A' ' 43' ' ' ASP . 0.3 OUTLIER 89.27 -31.24 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.459 1.099 . . . . 0.0 109.314 -179.994 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.657 HD21 HD13 ' A' ' 81' ' ' LEU . 48.5 mt -45.75 -25.27 0.47 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.113 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.437 ' CE1' ' OD2' ' A' ' 42' ' ' ASP . 14.4 m80 -126.97 106.28 9.19 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.117 . . . . 0.0 109.594 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 47' ' ' VAL . . . . . 0.48 HG22 ' CD2' ' A' ' 40' ' ' LEU . 6.2 t -127.26 108.77 19.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.292 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.747 HG23 ' CG2' ' A' ' 92' ' ' VAL . 2.8 m -101.53 102.41 13.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.362 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.798 ' HA ' HG23 ' A' ' 38' ' ' VAL . 21.2 m -91.23 116.51 32.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.289 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 50' ' ' TYR . . . . . 0.463 ' HA ' ' O ' ' A' ' 92' ' ' VAL . 2.7 m-30 -68.2 -39.01 82.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.467 1.105 . . . . 0.0 110.963 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.598 ' CD1' ' CD2' ' A' ' 66' ' ' PHE . 40.9 mt 59.77 117.21 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.494 1.122 . . . . 0.0 109.323 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 52' ' ' ASP . . . . . 0.555 ' CB ' ' CG2' ' A' ' 36' ' ' THR . 0.1 OUTLIER -128.26 1.62 5.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.442 1.089 . . . . 0.0 109.31 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.911 ' HB2' HG21 ' A' ' 62' ' ' VAL . 40.8 t 39.63 -106.07 0.05 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.137 . . . . 0.0 108.284 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 54' ' ' TYR . . . . . 0.447 ' N ' ' SG ' ' A' ' 53' ' ' CYS . 1.3 m-85 -106.23 -52.15 2.85 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 110.955 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -156.19 24.27 0.36 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 56' ' ' ARG . . . . . 0.423 ' HA ' ' HB ' ' A' ' 59' ' ' ILE . 0.0 OUTLIER 75.82 0.58 3.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 110.297 179.993 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 8.1 mt-10 -81.58 -15.16 55.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.326 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.522 ' O ' HG23 ' A' ' 62' ' ' VAL . 1.1 mt-30 -118.25 -8.74 10.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.563 1.164 . . . . 0.0 110.279 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 59' ' ' ILE . . . . . 0.796 HG13 HG23 ' A' ' 63' ' ' VAL . 1.2 tp -44.47 -52.1 1.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 109.332 179.921 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 60' ' ' ASP . . . . . 0.488 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 81.9 m-20 -38.61 -38.29 0.39 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.154 . . . . 0.0 109.255 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 8.2 mmm-85 -82.79 -42.03 18.4 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.135 . . . . 0.0 110.323 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 0.911 HG21 ' HB2' ' A' ' 53' ' ' CYS . 3.8 t -65.21 -62.67 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 63' ' ' VAL . . . . . 0.796 HG23 HG13 ' A' ' 59' ' ' ILE . 55.9 t -55.45 -37.29 44.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.443 1.089 . . . . 0.0 109.349 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -61.37 -39.51 97.36 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.486 1.116 . . . . 0.0 111.009 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 65' ' ' ALA . . . . . 0.73 ' HB3' HG12 ' A' ' 30' ' ' VAL . . . -77.18 -40.47 45.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 0.772 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 66' ' ' PHE . . . . . 0.627 ' CD1' ' CE2' ' A' ' 73' ' ' PHE . 1.6 m-85 -55.88 -24.88 39.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 110.994 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 19.3 t-20 -71.87 -46.85 56.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -74.24 -10.44 59.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 110.272 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 69' ' ' ALA . . . . . 0.776 ' HB3' ' CE2' ' A' ' 73' ' ' PHE . . . -83.57 -77.54 0.25 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.466 1.104 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 70' ' ' LYS . . . . . 0.564 ' O ' ' C ' ' A' ' 71' ' ' GLY . 1.0 OUTLIER 33.34 -93.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 109.338 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.564 ' C ' ' O ' ' A' ' 70' ' ' LYS . . . -23.0 -52.97 0.02 OUTLIER Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.52 1.137 . . . . 0.0 110.981 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.725 HG23 ' H ' ' A' ' 73' ' ' PHE . 3.8 m -56.34 -65.15 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.535 0.786 . . . . 0.0 109.273 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 73' ' ' PHE . . . . . 0.776 ' CE2' ' HB3' ' A' ' 69' ' ' ALA . 12.1 m-85 -48.06 -50.43 28.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.509 1.131 . . . . 0.0 110.978 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 79.6 p -61.04 -24.12 65.95 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 110.003 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 75' ' ' ARG . . . . . 0.684 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 0.9 OUTLIER -70.83 -36.91 73.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.445 1.091 . . . . 0.0 110.31 179.961 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 76' ' ' VAL . . . . . 0.412 ' CG1' ' HG ' ' A' ' 16' ' ' LEU . 73.8 t -54.44 -60.94 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 109.329 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.874 HD22 ' CG2' ' A' ' 87' ' ' VAL . 0.7 OUTLIER -61.18 -30.19 70.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.452 1.095 . . . . 0.0 109.312 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.684 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -49.49 -44.56 46.18 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.098 . . . . 0.0 109.265 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -42.67 -29.25 0.28 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.632 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 45.0 m-20 -103.03 -82.75 0.49 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.657 HD13 HD21 ' A' ' 45' ' ' LEU . 6.0 mt -92.51 124.79 36.81 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 82' ' ' TYR . . . . . 0.502 ' CD2' ' HB1' ' A' ' 78' ' ' ALA . 5.4 t80 -125.35 99.24 5.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.983 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 83' ' ' LEU . . . . . 0.622 HD23 ' N ' ' A' ' 85' ' ' LYS . 6.3 tt -163.26 156.87 19.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.327 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -50.5 -78.04 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 85' ' ' LYS . . . . . 0.622 ' N ' HD23 ' A' ' 83' ' ' LEU . 4.8 mmtp -83.19 71.14 10.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 86' ' ' ALA . . . . . 0.693 ' O ' HG12 ' A' ' 87' ' ' VAL . . . -165.42 81.14 0.33 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 1.146 . . . . 0.0 109.293 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.874 ' CG2' HD22 ' A' ' 77' ' ' LEU . 0.4 OUTLIER 85.78 169.67 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.154 . . . . 0.0 109.303 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 88' ' ' GLN . . . . . 0.505 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 0.3 OUTLIER 160.37 -24.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 0.0 110.299 179.963 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.563 ' CD1' HD11 ' A' ' 17' ' ' ILE . 4.7 mt 68.91 118.27 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 4.6 t-80 -127.9 142.97 51.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.546 1.154 . . . . 0.0 109.609 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 91' ' ' PHE . . . . . 0.537 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.6 p90 -91.84 156.05 17.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 0.0 111.024 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 92' ' ' VAL . . . . . 0.747 ' CG2' HG23 ' A' ' 48' ' ' THR . 60.0 t -154.77 79.1 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.472 1.108 . . . . 0.0 109.31 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 93' ' ' LYS . . . . . 0.534 ' C ' ' O ' ' A' ' 92' ' ' VAL . 6.1 ptpt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.299 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' GLU . . . . . 0.437 ' O ' ' CB ' ' A' ' 10' ' ' GLU . 2.9 mt-10 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.336 -0.246 . . . . 0.0 110.336 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 33.5 mtt180 42.0 -151.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 110.311 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 1.015 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.4 OUTLIER -44.26 -40.62 5.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.302 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.437 ' CB ' ' O ' ' A' ' 7' ' ' GLU . 0.2 OUTLIER -42.08 -73.26 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 110.312 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 14.4 t-20 -46.04 -31.28 2.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 0.0 109.296 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' ASP . . . . . 0.529 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 0.8 OUTLIER -62.34 -50.27 72.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.519 1.137 . . . . 0.0 109.315 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 1.015 HD12 ' O ' ' A' ' 9' ' ' LEU . 4.1 mp -61.83 -35.93 70.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.279 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.646 HD11 HG11 ' A' ' 38' ' ' VAL . 1.1 mp -63.36 -48.83 85.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.286 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 6.9 ttt180 -69.01 -16.93 63.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 110.296 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.975 HD12 ' CG1' ' A' ' 76' ' ' VAL . 0.5 OUTLIER -66.68 -68.62 0.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.264 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.818 HD12 ' CD1' ' A' ' 73' ' ' PHE . 1.8 mm -55.69 -26.92 20.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 109.304 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 18' ' ' ASN . . . . . 0.738 ' O ' HG23 ' A' ' 22' ' ' ILE . 6.2 t30 -68.12 -53.12 27.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.574 ' O ' HG13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -55.02 -22.22 14.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 110.273 180.0 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.698 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.6 OUTLIER -78.56 -69.89 0.53 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.376 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.698 ' N ' HG22 ' A' ' 20' ' ' THR . 98.2 t -33.53 -49.55 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.118 . . . . 0.0 109.307 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.738 HG23 ' O ' ' A' ' 18' ' ' ASN . 1.1 pp -53.74 107.19 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.3 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.551 ' CB ' ' O ' ' A' ' 22' ' ' ILE . 2.2 t-160 91.89 -16.56 0.16 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.6 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.472 ' N ' ' O ' ' A' ' 21' ' ' VAL . 1.0 OUTLIER -113.87 177.71 4.54 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.789 ' CD1' ' HB1' ' A' ' 69' ' ' ALA . 4.1 mm 74.46 85.18 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.472 1.107 . . . . 0.0 109.281 179.932 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -36.84 121.61 0.78 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 111.021 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 27' ' ' ASN . . . . . 0.43 ' O ' ' C ' ' A' ' 28' ' ' GLU . 0.2 OUTLIER 61.82 95.14 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 109.335 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.43 ' C ' ' O ' ' A' ' 27' ' ' ASN . 1.0 OUTLIER -35.64 121.79 0.63 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 110.311 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.532 HG22 ' N ' ' A' ' 30' ' ' VAL . 0.9 OUTLIER -146.59 -69.69 0.25 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 110.384 -179.962 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 30' ' ' VAL . . . . . 1.055 ' HA ' HG13 ' A' ' 62' ' ' VAL . 2.4 m -60.0 -15.24 8.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.32 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 31' ' ' LYS . . . . . 0.509 ' HA ' HG11 ' A' ' 21' ' ' VAL . 0.1 OUTLIER -51.36 -19.69 1.43 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 109.288 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 32' ' ' THR . . . . . 0.518 HG22 ' O ' ' A' ' 29' ' ' THR . 9.6 t -82.3 -52.17 7.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 110.381 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 33' ' ' GLY . . . . . 0.485 ' N ' HG23 ' A' ' 32' ' ' THR . . . -57.3 147.59 34.96 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.566 1.166 . . . . 0.0 110.976 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 19.7 p-80 -138.28 11.92 2.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 0.776 . . . . 0.0 109.615 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 1.01 HG11 HG23 ' A' ' 38' ' ' VAL . 11.4 t 70.22 -58.71 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.111 . . . . 0.0 109.264 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 36' ' ' THR . . . . . 0.879 HG22 ' O ' ' A' ' 35' ' ' VAL . 1.0 OUTLIER 69.0 24.15 6.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.158 . . . . 0.0 110.415 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 37' ' ' HIS . . . . . 0.407 ' O ' ' O ' ' A' ' 38' ' ' VAL . 0.1 OUTLIER -161.98 -84.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 0.0 109.572 -179.973 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 1.01 HG23 HG11 ' A' ' 35' ' ' VAL . 1.0 OUTLIER 61.81 128.26 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.107 . . . . 0.0 109.302 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 39' ' ' LYS . . . . . 0.417 ' CB ' ' HB ' ' A' ' 48' ' ' THR . 0.0 OUTLIER -119.55 148.55 43.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.315 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.833 HD11 HD23 ' A' ' 44' ' ' LEU . 1.1 mm? -101.32 102.18 12.98 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.519 1.137 . . . . 0.0 109.351 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 41' ' ' SER . . . . . 0.782 ' O ' ' O ' ' A' ' 42' ' ' ASP . 57.8 m -87.29 106.82 18.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 110.05 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 42' ' ' ASP . . . . . 0.782 ' O ' ' O ' ' A' ' 41' ' ' SER . 4.7 m-20 18.12 110.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.092 . . . . 0.0 109.307 -179.914 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 43' ' ' ASP . . . . . 0.893 ' O ' HD12 ' A' ' 44' ' ' LEU . 27.8 m-20 53.2 45.38 28.72 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.477 1.111 . . . . 0.0 109.268 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.893 HD12 ' O ' ' A' ' 43' ' ' ASP . 0.0 OUTLIER 37.66 27.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 179.927 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.564 ' HB2' ' O ' ' A' ' 42' ' ' ASP . 0.9 OUTLIER -61.98 -12.63 19.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.117 . . . . 0.0 109.329 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.538 ' HB2' ' CB ' ' A' ' 41' ' ' SER . 35.8 m80 -159.43 94.24 1.16 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.617 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 62.9 t -79.36 104.24 7.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 48' ' ' THR . . . . . 1.012 HG23 HG21 ' A' ' 92' ' ' VAL . 61.6 m -78.91 94.29 5.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 0.0 110.434 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.864 HG22 ' O ' ' A' ' 90' ' ' HIS . 28.2 m -88.63 115.61 28.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.271 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 50' ' ' TYR . . . . . 0.707 ' CE1' HG22 ' A' ' 48' ' ' THR . 11.3 m-85 -95.32 58.61 2.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 110.969 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.713 ' C ' HD11 ' A' ' 59' ' ' ILE . 55.5 mt -40.49 124.24 1.95 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 109.304 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 52' ' ' ASP . . . . . 0.716 ' O ' ' C ' ' A' ' 53' ' ' CYS . 26.7 t70 -131.0 6.77 4.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.246 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.952 ' SG ' HD12 ' A' ' 59' ' ' ILE . 38.3 m 8.74 72.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.571 1.169 . . . . 0.0 108.338 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 54' ' ' TYR . . . . . 0.702 ' CD1' ' C ' ' A' ' 53' ' ' CYS . 0.1 OUTLIER 38.02 72.4 0.13 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.464 1.102 . . . . 0.0 110.988 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 55' ' ' ASN . . . . . 0.585 ' O ' ' CB ' ' A' ' 56' ' ' ARG . 1.8 t-20 86.0 -18.32 0.35 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 56' ' ' ARG . . . . . 0.585 ' CB ' ' O ' ' A' ' 55' ' ' ASN . 0.1 OUTLIER 90.96 21.95 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 110.343 -179.953 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 15.8 mt-10 -64.44 -17.94 64.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 110.311 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.631 ' O ' HG23 ' A' ' 62' ' ' VAL . 0.0 OUTLIER -127.34 0.14 6.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 110.291 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 59' ' ' ILE . . . . . 0.952 HD12 ' SG ' ' A' ' 53' ' ' CYS . 0.2 OUTLIER -48.42 -53.13 6.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 0.0 109.342 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 60' ' ' ASP . . . . . 0.518 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.3 OUTLIER -38.43 -42.6 0.75 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 9.3 mmt85 -80.38 -42.55 22.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 110.295 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 1.055 HG13 ' HA ' ' A' ' 30' ' ' VAL . 23.5 t -64.82 -67.65 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 109.302 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 63' ' ' VAL . . . . . 0.72 HG23 HG13 ' A' ' 59' ' ' ILE . 11.1 t -44.54 -45.58 2.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 109.275 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -55.03 -42.65 81.77 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.514 1.134 . . . . 0.0 110.961 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 65' ' ' ALA . . . . . 0.698 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -74.4 -37.73 63.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 0.772 . . . . 0.0 109.286 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 66' ' ' PHE . . . . . 0.642 ' CD1' HG12 ' A' ' 62' ' ' VAL . 1.9 m-85 -55.74 -24.49 35.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 110.989 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -68.43 -57.45 5.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.329 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 12.1 mt-30 -76.71 0.99 18.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 110.315 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 69' ' ' ALA . . . . . 0.789 ' HB1' ' CD1' ' A' ' 25' ' ' ILE . . . -108.22 -8.93 15.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.265 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -52.84 -19.33 2.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -75.59 -56.29 4.66 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.505 1.128 . . . . 0.0 110.986 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.57 HG22 ' O ' ' A' ' 69' ' ' ALA . 14.4 m -56.58 -42.74 76.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.504 0.767 . . . . 0.0 109.288 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 73' ' ' PHE . . . . . 0.818 ' CD1' HD12 ' A' ' 17' ' ' ILE . 19.7 m-30 -58.53 -49.39 77.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 110.983 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 74' ' ' SER . . . . . 0.4 ' CB ' ' HG2' ' A' ' 88' ' ' GLN . 64.1 p -61.6 -36.75 81.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 110.007 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 75' ' ' ARG . . . . . 0.617 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 1.8 ttt85 -58.46 -32.91 69.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.107 . . . . 0.0 110.293 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 76' ' ' VAL . . . . . 0.975 ' CG1' HD12 ' A' ' 16' ' ' LEU . 74.2 t -59.45 -68.77 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 109.28 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.894 HD11 HG13 ' A' ' 89' ' ' ILE . 1.0 OUTLIER -53.07 -23.44 7.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 109.268 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.617 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -65.93 -57.65 7.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 43.1 t-80 -71.78 -3.78 24.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.599 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -90.56 -68.63 0.77 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 0.0 109.302 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.434 ' O ' ' O ' ' A' ' 82' ' ' TYR . 60.2 mt -116.23 -114.46 0.33 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.281 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 82' ' ' TYR . . . . . 0.614 ' CD2' ' O ' ' A' ' 85' ' ' LYS . 0.4 OUTLIER -43.93 171.86 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 111.0 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 83' ' ' LEU . . . . . 0.582 ' O ' ' HB1' ' A' ' 78' ' ' ALA . 0.5 OUTLIER -70.91 -36.17 72.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.337 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 84' ' ' ALA . . . . . 0.427 ' O ' ' O ' ' A' ' 87' ' ' VAL . . . -175.51 -45.51 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.315 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 85' ' ' LYS . . . . . 0.614 ' O ' ' CD2' ' A' ' 82' ' ' TYR . 3.0 mptp? -73.91 170.6 15.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 86' ' ' ALA . . . . . 0.479 ' O ' ' HB ' ' A' ' 87' ' ' VAL . . . 69.81 7.7 6.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.307 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.788 ' CG2' HD22 ' A' ' 77' ' ' LEU . 5.8 p 177.22 108.48 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 109.261 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 88' ' ' GLN . . . . . 0.409 ' O ' ' O ' ' A' ' 89' ' ' ILE . 1.4 mt-30 -137.36 22.98 2.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.277 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.894 HG13 HD11 ' A' ' 77' ' ' LEU . 0.2 OUTLIER 61.48 142.19 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.284 179.981 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 90' ' ' HIS . . . . . 0.864 ' O ' HG22 ' A' ' 49' ' ' VAL . 3.6 t60 -105.44 144.38 32.29 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.57 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 91' ' ' PHE . . . . . 0.571 ' CE2' ' HB3' ' A' ' 66' ' ' PHE . 0.3 OUTLIER -105.99 127.13 52.95 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 111.001 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 92' ' ' VAL . . . . . 1.012 HG21 HG23 ' A' ' 48' ' ' THR . 5.1 t -139.2 149.56 23.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 109.279 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 1.8 mttt . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.277 -179.984 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 7' ' ' GLU . . . . . 0.549 ' HG2' ' N ' ' A' ' 8' ' ' ARG . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.273 -0.269 . . . . 0.0 110.273 . . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.549 ' N ' ' HG2' ' A' ' 7' ' ' GLU . 3.1 mtp180 45.73 -173.47 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 110.309 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 1.002 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.3 OUTLIER -58.29 -24.41 59.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.326 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -53.05 -62.51 1.61 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 110.279 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 11' ' ' ASN . . . . . 0.477 ' CB ' ' HG3' ' A' ' 7' ' ' GLU . 0.9 OUTLIER -59.7 -29.76 68.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 -180.0 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 5.5 t0 -61.38 -48.84 79.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 1.002 HD12 ' O ' ' A' ' 9' ' ' LEU . 2.7 mp -59.53 -58.03 8.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.8 mp -47.71 -46.97 11.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.309 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 18.4 ttp85 -65.07 -24.43 67.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.548 1.155 . . . . 0.0 110.325 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.597 HD23 HG12 ' A' ' 76' ' ' VAL . 2.7 tp -61.87 -59.71 4.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 0.0 109.323 179.943 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.743 HD11 HD13 ' A' ' 89' ' ' ILE . 2.1 mm -53.27 -37.86 29.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.116 . . . . 0.0 109.278 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 9.7 t-20 -62.68 -41.07 98.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.2 -39.35 66.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 110.299 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.506 ' O ' ' CG ' ' A' ' 24' ' ' GLU . 0.4 OUTLIER -77.24 -36.77 54.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 110.404 -179.984 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.648 HG22 HG13 ' A' ' 25' ' ' ILE . 71.5 t -71.04 -4.81 4.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.547 1.154 . . . . 0.0 109.332 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.482 HD13 ' HA ' ' A' ' 22' ' ' ILE . 8.9 mm -47.01 -62.49 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.292 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 4.6 t60 -155.03 37.8 0.4 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.606 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.506 ' CG ' ' O ' ' A' ' 20' ' ' THR . 11.6 mm-40 -113.87 -16.66 12.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 110.279 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.706 HD12 ' HB1' ' A' ' 69' ' ' ALA . 6.9 mm -99.4 67.13 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' TYR . . . . . 0.577 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 11.6 m-85 -35.87 143.83 0.06 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 111.028 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 27' ' ' ASN . . . . . 0.577 ' CB ' ' O ' ' A' ' 26' ' ' TYR . 25.9 t30 88.73 -19.78 0.19 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 109.304 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.476 ' O ' ' O ' ' A' ' 27' ' ' ASN . 1.2 tt0 47.89 103.08 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 110.287 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 29' ' ' THR . . . . . 1.028 ' O ' HG22 ' A' ' 32' ' ' THR . 0.9 OUTLIER -146.12 -74.47 0.22 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.142 . . . . 0.0 110.379 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 30' ' ' VAL . . . . . 0.977 ' HA ' HG13 ' A' ' 62' ' ' VAL . 10.3 m -39.39 -29.83 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.289 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 31' ' ' LYS . . . . . 0.467 ' N ' ' C ' ' A' ' 29' ' ' THR . 1.1 tttt -50.68 -21.56 1.66 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 109.279 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 32' ' ' THR . . . . . 1.028 HG22 ' O ' ' A' ' 29' ' ' THR . 3.3 t -81.16 -34.13 32.64 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.112 . . . . 0.0 110.436 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 33' ' ' GLY . . . . . 0.511 ' O ' ' CB ' ' A' ' 34' ' ' HIS . . . -33.79 -86.4 0.01 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.493 1.12 . . . . 0.0 110.986 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.691 ' O ' ' C ' ' A' ' 35' ' ' VAL . 0.4 OUTLIER 88.24 62.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 0.757 . . . . 0.0 109.602 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.919 ' O ' HG22 ' A' ' 36' ' ' THR . 65.2 t -11.68 -73.05 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.333 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 36' ' ' THR . . . . . 0.919 HG22 ' O ' ' A' ' 35' ' ' VAL . 11.1 t 56.2 28.68 13.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 110.403 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 37' ' ' HIS . . . . . 0.679 ' H ' HG12 ' A' ' 35' ' ' VAL . 0.1 OUTLIER -168.94 -81.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.652 179.969 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.887 HG23 HG11 ' A' ' 35' ' ' VAL . 1.0 OUTLIER 64.02 146.88 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 0.0 109.278 179.935 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 39' ' ' LYS . . . . . 0.465 ' HA ' ' CE ' ' A' ' 39' ' ' LYS . 0.0 OUTLIER -127.47 86.79 2.53 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.896 HD12 ' O ' ' A' ' 43' ' ' ASP . 1.6 mm? -67.13 90.15 0.2 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.281 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 41' ' ' SER . . . . . 0.501 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 43.9 m -87.22 130.26 34.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 109.978 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 42' ' ' ASP . . . . . 0.501 ' CB ' ' O ' ' A' ' 41' ' ' SER . 2.0 t0 82.21 -68.85 0.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.284 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 43' ' ' ASP . . . . . 0.896 ' O ' HD12 ' A' ' 40' ' ' LEU . 0.5 OUTLIER -169.75 -49.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 1.021 HD13 HD11 ' A' ' 81' ' ' LEU . 0.4 OUTLIER -174.52 29.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.478 HD23 ' H ' ' A' ' 87' ' ' VAL . 5.3 mt -104.04 -30.32 10.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.12 . . . . 0.0 109.305 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.48 ' CB ' ' HB2' ' A' ' 41' ' ' SER . 2.0 m-70 -126.06 88.41 2.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.606 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 47' ' ' VAL . . . . . 0.423 HG22 HD22 ' A' ' 40' ' ' LEU . 54.9 t -100.12 109.0 23.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.45 1.094 . . . . 0.0 109.308 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.802 HG23 HG21 ' A' ' 92' ' ' VAL . 1.1 m -97.99 100.35 11.68 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.123 . . . . 0.0 110.366 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.774 HG23 HD21 ' A' ' 51' ' ' LEU . 20.8 m -82.12 136.59 22.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 109.292 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 50' ' ' TYR . . . . . 0.634 ' O ' ' N ' ' A' ' 52' ' ' ASP . 4.2 m-85 -99.77 -4.6 30.26 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.55 1.156 . . . . 0.0 110.974 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.867 HD22 ' CZ ' ' A' ' 66' ' ' PHE . 1.1 mt 53.77 -78.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 52' ' ' ASP . . . . . 0.72 ' O ' ' C ' ' A' ' 53' ' ' CYS . 3.2 t70 78.85 6.04 2.3 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.318 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.835 ' HB2' HG21 ' A' ' 62' ' ' VAL . 13.3 t 9.18 -99.85 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.105 . . . . 0.0 108.266 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 54' ' ' TYR . . . . . 0.485 ' N ' ' SG ' ' A' ' 53' ' ' CYS . 2.4 m-85 -142.83 72.04 1.36 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.507 1.13 . . . . 0.0 110.998 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 55' ' ' ASN . . . . . 0.429 ' CB ' ' O ' ' A' ' 54' ' ' TYR . 1.1 t30 77.51 17.67 1.43 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 109.306 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 56' ' ' ARG . . . . . 0.636 ' HG3' HD13 ' A' ' 59' ' ' ILE . 0.0 OUTLIER 66.35 26.0 10.31 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.506 1.129 . . . . 0.0 110.277 179.964 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 -82.04 -24.71 35.18 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.459 1.099 . . . . 0.0 110.334 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.426 ' O ' ' N ' ' A' ' 61' ' ' ARG . 0.5 OUTLIER -123.25 2.25 9.16 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.522 1.139 . . . . 0.0 110.301 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 59' ' ' ILE . . . . . 0.752 HG13 HG23 ' A' ' 63' ' ' VAL . 1.1 tp -43.16 -51.34 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.438 1.086 . . . . 0.0 109.266 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 60' ' ' ASP . . . . . 0.484 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.2 OUTLIER -40.05 -38.43 0.73 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.255 -179.957 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 61' ' ' ARG . . . . . 0.426 ' N ' ' O ' ' A' ' 58' ' ' GLN . 3.0 mmm180 -80.18 -42.46 23.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.441 1.088 . . . . 0.0 110.289 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 0.977 HG13 ' HA ' ' A' ' 30' ' ' VAL . 21.6 t -65.7 -65.3 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 63' ' ' VAL . . . . . 0.752 HG23 HG13 ' A' ' 59' ' ' ILE . 95.2 t -50.88 -38.94 18.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.313 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -61.97 -35.08 90.87 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.489 1.118 . . . . 0.0 111.058 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 65' ' ' ALA . . . . . 0.585 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.11 -42.76 36.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 0.749 . . . . 0.0 109.32 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 66' ' ' PHE . . . . . 0.867 ' CZ ' HD22 ' A' ' 51' ' ' LEU . 3.7 m-85 -56.38 -23.49 38.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 110.946 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 53.7 t30 -76.86 41.5 0.28 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.287 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 68' ' ' GLN . . . . . 0.474 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 8.1 pt20 178.64 -29.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 110.357 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 69' ' ' ALA . . . . . 0.706 ' HB1' HD12 ' A' ' 25' ' ' ILE . . . -76.02 -19.79 58.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 3.0 pttp -47.99 -21.4 0.44 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 109.339 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.439 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -61.85 -51.81 54.66 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.523 1.139 . . . . 0.0 110.982 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.726 ' O ' HG23 ' A' ' 76' ' ' VAL . 16.3 m -71.53 -40.78 72.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.51 0.771 . . . . 0.0 109.35 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 73' ' ' PHE . . . . . 0.632 ' CD1' HD12 ' A' ' 17' ' ' ILE . 17.8 m-30 -57.08 -56.73 17.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 111.018 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 74' ' ' SER . . . . . 0.496 ' O ' ' CB ' ' A' ' 78' ' ' ALA . 8.4 m -58.27 -28.95 65.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 0.0 110.034 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 75' ' ' ARG . . . . . . . . . . . . . 4.0 ttm180 -73.12 -25.84 61.0 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.089 . . . . 0.0 110.298 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 76' ' ' VAL . . . . . 0.726 HG23 ' O ' ' A' ' 72' ' ' VAL . 84.1 t -65.25 -57.23 11.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 1.064 HD13 HG22 ' A' ' 87' ' ' VAL . 0.4 OUTLIER -71.18 -43.15 68.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 109.292 -179.971 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.496 ' CB ' ' O ' ' A' ' 74' ' ' SER . . . -53.03 -41.03 64.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 0.0 109.275 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 79' ' ' HIS . . . . . 0.415 ' C ' ' O ' ' A' ' 78' ' ' ALA . 20.2 t-160 -38.27 -31.02 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.639 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 80' ' ' ASN . . . . . 0.454 ' N ' ' O ' ' A' ' 78' ' ' ALA . 4.2 m-20 -119.76 -73.84 0.63 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.346 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 1.021 HD11 HD13 ' A' ' 44' ' ' LEU . 0.1 OUTLIER -38.0 -90.98 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.334 179.995 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 82' ' ' TYR . . . . . 0.47 ' O ' ' HB3' ' A' ' 83' ' ' LEU . 0.4 OUTLIER 71.27 -139.9 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.095 . . . . 0.0 111.003 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 83' ' ' LEU . . . . . 0.845 HD23 ' N ' ' A' ' 84' ' ' ALA . 7.2 tt 71.32 165.06 0.29 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 84' ' ' ALA . . . . . 0.845 ' N ' HD23 ' A' ' 83' ' ' LEU . . . -29.4 -68.16 0.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 85' ' ' LYS . . . . . 0.518 ' H ' HD23 ' A' ' 83' ' ' LEU . 0.0 OUTLIER -52.51 -76.6 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 86' ' ' ALA . . . . . 0.495 ' HB2' ' O ' ' A' ' 83' ' ' LEU . . . 62.84 94.61 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 109.288 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 1.064 HG22 HD13 ' A' ' 77' ' ' LEU . 0.2 OUTLIER -35.42 140.89 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 109.341 179.969 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 88' ' ' GLN . . . . . 0.475 ' HA ' ' CB ' ' A' ' 74' ' ' SER . 0.6 OUTLIER -125.88 -1.26 7.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 110.325 179.978 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.743 HD13 HD11 ' A' ' 17' ' ' ILE . 1.6 mt 60.64 129.89 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 90' ' ' HIS . . . . . 0.409 ' O ' ' HA ' ' A' ' 48' ' ' THR . 63.6 t-80 -117.01 124.39 49.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.588 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 91' ' ' PHE . . . . . 0.651 ' CD1' HG13 ' A' ' 63' ' ' VAL . 8.0 p90 -74.09 147.8 42.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.984 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 92' ' ' VAL . . . . . 0.802 HG21 HG23 ' A' ' 48' ' ' THR . 44.2 t -153.73 165.09 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.493 1.121 . . . . 0.0 109.283 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 93' ' ' LYS . . . . . 0.478 ' N ' HG12 ' A' ' 92' ' ' VAL . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.145 . . . . 0.0 109.331 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 7' ' ' GLU . . . . . 0.419 ' CD ' ' CG ' ' A' ' 11' ' ' ASN . 20.0 mt-10 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.31 -0.256 . . . . 0.0 110.31 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 65.18 -152.67 0.27 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.296 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.719 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.6 OUTLIER -68.8 -34.17 75.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.565 ' O ' HD13 ' A' ' 14' ' ' ILE . 0.3 OUTLIER -46.58 -53.75 10.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 110.306 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 11' ' ' ASN . . . . . 0.468 ' O ' ' C ' ' A' ' 12' ' ' ASP . 2.7 t30 -66.17 -56.82 9.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.314 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 12' ' ' ASP . . . . . 0.468 ' C ' ' O ' ' A' ' 11' ' ' ASN . 0.6 OUTLIER -35.34 -39.8 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.421 1.075 . . . . 0.0 109.297 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.719 HD12 ' O ' ' A' ' 9' ' ' LEU . 4.9 mt -71.33 -56.47 10.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.565 HD13 ' O ' ' A' ' 10' ' ' GLU . 1.7 mp -47.88 -55.16 2.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.296 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.2 ttm180 -61.34 -26.94 68.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 110.273 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.688 HD23 ' CG1' ' A' ' 76' ' ' VAL . 2.1 tp -58.17 -72.72 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.329 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.563 HD11 ' CD1' ' A' ' 89' ' ' ILE . 1.3 mm -46.93 -29.1 1.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 -65.27 -53.18 47.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.337 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.16 -26.55 11.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 110.29 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.698 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.6 OUTLIER -72.67 -70.45 0.35 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 110.387 179.965 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 21' ' ' VAL . . . . . 0.698 ' N ' HG22 ' A' ' 20' ' ' THR . 22.0 t -40.98 -26.77 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 0.0 109.281 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.474 ' HA ' HD13 ' A' ' 22' ' ' ILE . 9.3 mm -68.38 -60.46 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.095 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -94.15 20.77 7.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.433 1.083 . . . . 0.0 109.61 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.514 ' N ' ' O ' ' A' ' 20' ' ' THR . 11.8 mp0 -153.06 -174.63 5.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 0.0 110.281 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.757 HG21 HG22 ' A' ' 30' ' ' VAL . 1.9 mm 53.46 65.27 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' TYR . . . . . 0.508 ' O ' ' CG ' ' A' ' 27' ' ' ASN . 8.4 m-85 -62.79 93.44 0.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 111.007 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 27' ' ' ASN . . . . . 0.508 ' CG ' ' O ' ' A' ' 26' ' ' TYR . 0.9 OUTLIER 155.11 0.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 109.332 -179.962 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.41 ' C ' ' O ' ' A' ' 27' ' ' ASN . 15.8 pt-20 36.52 41.86 0.18 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 110.25 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.845 HG23 ' HG3' ' A' ' 61' ' ' ARG . 0.8 OUTLIER -85.75 -76.31 0.34 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.531 1.145 . . . . 0.0 110.389 -179.984 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 30' ' ' VAL . . . . . 1.038 ' HA ' HG13 ' A' ' 62' ' ' VAL . 2.9 m -46.0 -25.25 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 31' ' ' LYS . . . . . 0.429 ' N ' ' C ' ' A' ' 29' ' ' THR . 0.0 OUTLIER -54.71 -17.89 3.98 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.531 1.145 . . . . 0.0 109.252 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 32' ' ' THR . . . . . 0.723 HG22 ' O ' ' A' ' 29' ' ' THR . 8.5 t -75.09 -42.43 56.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.38 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 33' ' ' GLY . . . . . 0.51 ' O ' ' CB ' ' A' ' 34' ' ' HIS . . . -53.23 -84.97 0.02 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.478 1.112 . . . . 0.0 110.99 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.51 ' CB ' ' O ' ' A' ' 33' ' ' GLY . 4.1 t-80 88.6 4.22 0.23 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 0.753 . . . . 0.0 109.565 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.81 HG11 HG23 ' A' ' 38' ' ' VAL . 7.1 t 67.24 -68.63 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.332 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 36' ' ' THR . . . . . 0.76 HG23 ' C ' ' A' ' 35' ' ' VAL . 0.7 OUTLIER 67.74 11.55 8.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 110.397 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 37' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -151.75 -80.9 0.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 109.605 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.816 HG23 HG12 ' A' ' 49' ' ' VAL . 0.5 OUTLIER 66.16 124.32 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.88 98.15 6.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.276 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.587 HD22 HG22 ' A' ' 47' ' ' VAL . 0.4 OUTLIER -62.65 98.03 0.11 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 179.952 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 41' ' ' SER . . . . . 0.489 ' CB ' ' O ' ' A' ' 46' ' ' HIS . 2.5 t -87.15 125.4 34.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 110.011 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 42' ' ' ASP . . . . . 0.451 ' HB2' ' O ' ' A' ' 41' ' ' SER . 0.5 OUTLIER 66.48 -87.88 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 109.294 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 43' ' ' ASP . . . . . 0.458 ' O ' ' CB ' ' A' ' 44' ' ' LEU . 5.5 m-20 -167.61 61.39 0.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.554 HD23 HD21 ' A' ' 40' ' ' LEU . 0.5 OUTLIER 85.23 -7.52 0.88 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.317 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.531 HD23 ' C ' ' A' ' 86' ' ' ALA . 0.4 OUTLIER -58.69 -41.76 87.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 -179.958 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.489 ' O ' ' CB ' ' A' ' 41' ' ' SER . 22.9 m80 -142.63 91.1 2.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.595 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 47' ' ' VAL . . . . . 0.587 HG22 HD22 ' A' ' 40' ' ' LEU . 24.8 t -85.45 94.59 4.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.574 ' CG2' HG21 ' A' ' 92' ' ' VAL . 16.4 m -79.28 99.08 6.92 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 0.0 110.381 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.816 HG12 HG23 ' A' ' 38' ' ' VAL . 35.8 m -86.38 128.24 39.63 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.097 . . . . 0.0 109.252 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 50' ' ' TYR . . . . . 0.434 ' N ' HG13 ' A' ' 35' ' ' VAL . 5.7 m-85 -86.96 12.14 11.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 111.004 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 51' ' ' LEU . . . . . 0.917 HD22 ' CZ ' ' A' ' 66' ' ' PHE . 6.5 mt 40.76 -102.55 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.146 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 52' ' ' ASP . . . . . 0.444 ' O ' ' O ' ' A' ' 33' ' ' GLY . 0.3 OUTLIER 76.41 96.43 0.07 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 0.0 109.328 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.409 ' HA ' ' HA2' ' A' ' 33' ' ' GLY . 23.0 p -82.25 174.45 11.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 108.286 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 54' ' ' TYR . . . . . 0.659 ' CD1' ' ND2' ' A' ' 55' ' ' ASN . 0.0 OUTLIER -83.06 28.25 0.52 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.105 . . . . 0.0 110.959 -179.952 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 55' ' ' ASN . . . . . 0.659 ' ND2' ' CD1' ' A' ' 54' ' ' TYR . 71.4 m-80 -164.22 -113.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.313 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 2.6 tpt180 178.28 -31.85 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 0.0 110.294 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.529 ' CG ' ' OE1' ' A' ' 58' ' ' GLN . 13.2 pt-20 -81.65 16.75 1.64 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 110.331 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.688 ' O ' ' HG2' ' A' ' 61' ' ' ARG . 0.0 OUTLIER -118.8 -39.04 3.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.509 1.13 . . . . 0.0 110.313 -179.958 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 59' ' ' ILE . . . . . 0.5 ' C ' ' O ' ' A' ' 58' ' ' GLN . 0.4 OUTLIER -31.78 -48.87 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 179.969 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 60' ' ' ASP . . . . . 0.435 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.8 OUTLIER -41.53 -45.92 3.39 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 1.113 . . . . 0.0 109.32 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 61' ' ' ARG . . . . . 0.845 ' HG3' HG23 ' A' ' 29' ' ' THR . 12.0 ptt180 -78.56 -29.59 46.37 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 110.276 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 1.038 HG13 ' HA ' ' A' ' 30' ' ' VAL . 14.5 t -69.99 -63.3 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.104 . . . . 0.0 109.335 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 63' ' ' VAL . . . . . 0.509 HG21 ' HE3' ' A' ' 93' ' ' LYS . 53.5 t -54.38 -40.28 47.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 109.3 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -67.4 -32.33 79.05 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.504 1.128 . . . . 0.0 111.054 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 65' ' ' ALA . . . . . 0.529 ' HB3' HG12 ' A' ' 30' ' ' VAL . . . -77.22 -44.01 31.55 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 0.751 . . . . 0.0 109.336 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 66' ' ' PHE . . . . . 0.917 ' CZ ' HD22 ' A' ' 51' ' ' LEU . 2.0 m-85 -56.19 -27.2 53.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 111.043 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -72.84 -41.71 64.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 11.6 mt-30 -76.65 -17.63 59.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.465 1.103 . . . . 0.0 110.278 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 69' ' ' ALA . . . . . 0.609 ' O ' ' N ' ' A' ' 71' ' ' GLY . . . -79.54 -77.84 0.17 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 70' ' ' LYS . . . . . 0.578 ' O ' ' C ' ' A' ' 71' ' ' GLY . 3.7 ttmt 33.71 -90.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.289 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.609 ' N ' ' O ' ' A' ' 69' ' ' ALA . . . -20.39 -55.33 0.01 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.46 1.1 . . . . 0.0 111.0 -179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.733 HG23 ' H ' ' A' ' 73' ' ' PHE . 13.5 m -56.47 -64.16 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.509 0.77 . . . . 0.0 109.31 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 73' ' ' PHE . . . . . 0.733 ' H ' HG23 ' A' ' 72' ' ' VAL . 15.1 m-30 -48.18 -52.6 20.12 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 111.021 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 8.7 t -56.34 -32.79 65.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 109.986 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 75' ' ' ARG . . . . . 0.773 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 1.3 ttp180 -60.98 -36.98 80.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.306 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 76' ' ' VAL . . . . . 0.688 ' CG1' HD23 ' A' ' 16' ' ' LEU . 94.7 t -54.53 -67.84 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.956 HD11 HG13 ' A' ' 89' ' ' ILE . 0.6 OUTLIER -54.74 -25.05 25.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.346 179.989 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.773 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -58.94 -45.44 90.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.324 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -46.89 -27.85 1.39 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.536 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 66.6 m-20 -98.67 -85.11 0.39 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.517 1.136 . . . . 0.0 109.281 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.513 ' HB2' HG11 ' A' ' 87' ' ' VAL . 30.1 mt -93.5 -166.38 1.5 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 82' ' ' TYR . . . . . 0.521 ' O ' ' CB ' ' A' ' 83' ' ' LEU . 0.9 OUTLIER -165.85 168.49 15.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 111.04 179.951 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 83' ' ' LEU . . . . . 0.521 ' CB ' ' O ' ' A' ' 82' ' ' TYR . 0.1 OUTLIER 89.26 136.99 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 109.271 179.965 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -45.96 -69.27 0.14 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.288 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.23 68.46 0.5 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 86' ' ' ALA . . . . . 0.553 ' O ' HG13 ' A' ' 87' ' ' VAL . . . -168.21 -46.12 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.553 HG13 ' O ' ' A' ' 86' ' ' ALA . 30.8 m -157.47 139.03 5.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.281 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 29.8 tt0 -178.32 122.48 0.1 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 110.324 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.956 HG13 HD11 ' A' ' 77' ' ' LEU . 19.3 mt -74.68 125.62 34.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 109.314 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 90' ' ' HIS . . . . . 0.603 ' O ' HG22 ' A' ' 49' ' ' VAL . 51.7 t-80 -100.98 136.75 40.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.613 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 91' ' ' PHE . . . . . 0.541 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.3 p90 -94.35 136.64 34.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 111.0 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 92' ' ' VAL . . . . . 0.574 HG21 ' CG2' ' A' ' 48' ' ' THR . 3.2 t -137.52 164.88 28.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.286 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 93' ' ' LYS . . . . . 0.517 ' N ' ' CG1' ' A' ' 92' ' ' VAL . 2.5 ptpt . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.278 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.448 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 18.2 pttp . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLU . . . . . 0.448 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 7.5 mt-10 -168.49 -75.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 110.321 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 49.09 -168.79 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 110.271 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.506 ' O ' ' CB ' ' A' ' 12' ' ' ASP . 0.4 OUTLIER -42.75 -42.8 3.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.562 1.163 . . . . 0.0 109.347 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.684 ' HA ' HD12 ' A' ' 13' ' ' ILE . 15.3 tt0 -40.79 -67.92 0.21 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 110.311 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 9.3 t30 -47.86 -34.14 8.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.298 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ASP . . . . . 0.506 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 1.0 OUTLIER -61.02 -47.73 85.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.293 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.684 HD12 ' HA ' ' A' ' 10' ' ' GLU . 3.2 mt -60.97 -41.46 89.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.547 1.154 . . . . 0.0 109.295 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.463 ' CG1' HG11 ' A' ' 38' ' ' VAL . 1.5 mp -60.62 -46.09 96.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.316 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 12.2 ttt180 -67.11 -24.69 65.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.327 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.749 HD23 ' CG1' ' A' ' 76' ' ' VAL . 0.2 OUTLIER -63.18 -62.08 1.94 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 109.301 179.963 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.799 HD12 ' CD1' ' A' ' 73' ' ' PHE . 1.4 mm -51.98 -34.36 17.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 46.7 t30 -63.91 -51.84 62.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.33 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -49.0 -30.36 5.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 0.0 110.283 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.638 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.3 OUTLIER -74.28 -62.77 1.4 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.443 1.09 . . . . 0.0 110.4 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.638 ' N ' HG22 ' A' ' 20' ' ' THR . 77.6 t -38.57 -30.22 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 109.345 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.535 ' O ' ' CB ' ' A' ' 23' ' ' HIS . 46.6 mm -71.59 100.17 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 0.0 109.289 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.535 ' CB ' ' O ' ' A' ' 22' ' ' ILE . 0.8 OUTLIER 90.99 -7.59 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.591 180.0 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.404 ' HB2' ' O ' ' A' ' 20' ' ' THR . 58.6 mm-40 -116.74 179.63 3.96 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 110.279 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.771 HG21 HG22 ' A' ' 30' ' ' VAL . 4.7 mm 70.29 88.89 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 109.331 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 3.2 m-85 -37.8 122.05 0.95 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 111.008 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.427 ' O ' ' C ' ' A' ' 28' ' ' GLU . 15.2 t30 59.44 94.35 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.427 ' C ' ' O ' ' A' ' 27' ' ' ASN . 1.5 tm-20 -35.96 121.53 0.66 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 110.318 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' THR . . . . . 1.017 ' O ' HG22 ' A' ' 32' ' ' THR . 0.9 OUTLIER -146.51 -67.8 0.27 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 110.398 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 30' ' ' VAL . . . . . 0.982 ' HA ' HG13 ' A' ' 62' ' ' VAL . 16.4 m -54.33 -18.9 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.77 -15.98 14.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' THR . . . . . 1.017 HG22 ' O ' ' A' ' 29' ' ' THR . 10.1 t -93.93 -28.7 15.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.1 . . . . 0.0 110.388 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' GLY . . . . . 0.431 ' O ' ' CB ' ' A' ' 34' ' ' HIS . . . -37.15 -92.0 0.01 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.499 1.124 . . . . 0.0 111.009 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.431 ' CB ' ' O ' ' A' ' 33' ' ' GLY . 0.9 OUTLIER 82.32 85.98 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 0.775 . . . . 0.0 109.595 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.889 HG11 ' HB ' ' A' ' 38' ' ' VAL . 3.2 t -64.23 156.76 5.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.272 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.422 ' O ' ' OG1' ' A' ' 36' ' ' THR . 0.0 OUTLIER -132.4 8.02 4.25 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 110.393 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 37' ' ' HIS . . . . . 0.636 ' H ' HG12 ' A' ' 35' ' ' VAL . 1.6 t-160 -145.53 -64.39 0.33 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.615 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.889 ' HB ' HG11 ' A' ' 35' ' ' VAL . 2.8 p 40.19 90.66 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.98 128.73 33.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.518 1.136 . . . . 0.0 109.287 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.943 HD12 ' O ' ' A' ' 43' ' ' ASP . 2.2 mm? -90.64 114.11 26.32 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 41' ' ' SER . . . . . 0.508 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 0.2 OUTLIER -87.44 109.01 19.27 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.543 1.152 . . . . 0.0 109.977 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.508 ' CB ' ' O ' ' A' ' 41' ' ' SER . 0.8 OUTLIER 82.12 -69.32 0.07 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 109.349 -179.962 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 43' ' ' ASP . . . . . 0.943 ' O ' HD12 ' A' ' 40' ' ' LEU . 3.4 t0 -169.84 -53.25 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.333 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.905 HD23 ' O ' ' A' ' 43' ' ' ASP . 1.8 mt -149.89 18.87 0.89 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 109.316 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.54 HD23 ' C ' ' A' ' 86' ' ' ALA . 1.2 mt -75.57 -60.54 2.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.363 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.504 ' HB2' ' CB ' ' A' ' 41' ' ' SER . 9.4 m-70 -126.46 145.93 50.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 109.61 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 47' ' ' VAL . . . . . 0.7 HG12 HG23 ' A' ' 38' ' ' VAL . 3.8 t -132.29 97.43 2.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.102 . . . . 0.0 109.303 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.987 HG23 ' CG2' ' A' ' 92' ' ' VAL . 22.4 m -79.28 83.9 5.27 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 1.112 . . . . 0.0 110.379 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.474 HG23 ' O ' ' A' ' 49' ' ' VAL . 34.5 m -78.99 111.22 15.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 0.0 109.265 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 50' ' ' TYR . . . . . . . . . . . . . 3.5 m-85 -67.09 -28.44 68.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 111.021 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.639 HD11 ' CE1' ' A' ' 66' ' ' PHE . 6.0 mt 63.22 137.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.445 1.091 . . . . 0.0 109.257 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 7.8 t0 -152.99 73.5 1.0 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.301 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 20.1 p -71.06 -148.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 108.326 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 1.5 m-85 -43.67 -64.65 0.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 111.003 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' ASN . . . . . 0.425 ' O ' ' CB ' ' A' ' 56' ' ' ARG . 4.4 t30 -167.51 35.02 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 0.0 109.338 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 56' ' ' ARG . . . . . 0.425 ' CB ' ' O ' ' A' ' 55' ' ' ASN . 0.4 OUTLIER 78.44 -0.51 2.53 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.51 1.131 . . . . 0.0 110.305 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -81.77 -12.62 58.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.461 1.1 . . . . 0.0 110.314 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -120.72 -5.91 9.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.314 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 59' ' ' ILE . . . . . 0.592 HG13 HG23 ' A' ' 63' ' ' VAL . 0.6 OUTLIER -46.76 -52.69 3.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 60' ' ' ASP . . . . . 0.482 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 1.0 OUTLIER -40.69 -36.99 0.67 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.433 1.083 . . . . 0.0 109.328 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 61' ' ' ARG . . . . . 0.423 ' O ' HG21 ' A' ' 29' ' ' THR . 0.3 OUTLIER -80.95 -45.08 17.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 110.294 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 0.982 HG13 ' HA ' ' A' ' 30' ' ' VAL . 25.1 t -64.75 -64.88 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.493 1.121 . . . . 0.0 109.273 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 63' ' ' VAL . . . . . 0.765 HG21 ' HD3' ' A' ' 93' ' ' LYS . 56.0 t -48.57 -45.79 14.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -60.0 -30.08 69.34 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.467 1.104 . . . . 0.0 111.0 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 65' ' ' ALA . . . . . 0.576 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.13 -43.26 34.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 0.764 . . . . 0.0 109.314 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 66' ' ' PHE . . . . . 0.639 ' CE1' HD11 ' A' ' 51' ' ' LEU . 7.4 m-85 -56.04 -25.93 46.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.154 . . . . 0.0 111.04 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -60.53 -57.56 12.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.284 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 14.0 pt20 -76.65 -25.32 53.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.143 . . . . 0.0 110.296 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 69' ' ' ALA . . . . . 0.698 ' HB1' ' CD1' ' A' ' 25' ' ' ILE . . . -80.15 -1.5 40.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.565 1.165 . . . . 0.0 109.316 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 29.4 tttt -63.18 -12.64 29.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.278 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -80.02 -60.39 2.43 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.515 1.134 . . . . 0.0 111.048 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.49 HG21 ' CD1' ' A' ' 25' ' ' ILE . 18.2 m -56.63 -48.07 81.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.49 0.759 . . . . 0.0 109.286 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 73' ' ' PHE . . . . . 0.83 ' HB3' HD12 ' A' ' 89' ' ' ILE . 20.0 m-30 -52.56 -57.39 10.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 110.993 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 5.6 m -54.86 -30.25 57.37 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.997 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 75' ' ' ARG . . . . . 0.591 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 0.2 OUTLIER -66.73 -33.88 76.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.141 . . . . 0.0 110.305 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 76' ' ' VAL . . . . . 0.749 ' CG1' HD23 ' A' ' 16' ' ' LEU . 97.6 t -52.35 -63.83 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.15 . . . . 0.0 109.314 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.521 HD11 HG13 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -60.04 -24.35 64.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.285 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.591 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -66.36 -36.44 82.89 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 30.7 t60 -49.64 -21.98 1.19 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.446 1.091 . . . . 0.0 109.569 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 62.0 m-80 -102.32 -79.1 0.53 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 109.297 -179.934 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.761 HD22 ' HB1' ' A' ' 86' ' ' ALA . 0.0 OUTLIER -76.9 -163.52 0.35 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 179.946 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.488 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 11.0 p90 -173.74 71.17 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 111.005 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 83' ' ' LEU . . . . . 0.959 HD23 ' N ' ' A' ' 84' ' ' ALA . 5.5 tt -163.79 143.53 8.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.135 . . . . 0.0 109.29 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 84' ' ' ALA . . . . . 0.959 ' N ' HD23 ' A' ' 83' ' ' LEU . . . -53.48 -70.08 0.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 13.4 mmtt -80.95 72.0 7.93 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.545 1.153 . . . . 0.0 109.327 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 86' ' ' ALA . . . . . 0.761 ' HB1' HD22 ' A' ' 81' ' ' LEU . . . -159.53 -43.96 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.537 ' O ' ' CB ' ' A' ' 88' ' ' GLN . 1.0 OUTLIER -141.31 155.38 20.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.086 . . . . 0.0 109.301 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 88' ' ' GLN . . . . . 0.537 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 3.7 mt-30 158.25 142.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 110.286 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.83 HD12 ' HB3' ' A' ' 73' ' ' PHE . 54.9 mt -98.96 147.76 6.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.148 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 90' ' ' HIS . . . . . 0.43 ' O ' ' O ' ' A' ' 47' ' ' VAL . 2.6 t-80 -126.25 128.8 47.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.601 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.567 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.0 OUTLIER -79.8 135.38 36.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 110.959 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 0.987 ' CG2' HG23 ' A' ' 48' ' ' THR . 6.0 t -139.77 152.87 22.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 93' ' ' LYS . . . . . 0.765 ' HD3' HG21 ' A' ' 63' ' ' VAL . 0.3 OUTLIER -119.94 -48.42 2.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 109.34 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 94' ' ' ASP . . . . . . . . . . . . . 6.6 t70 -167.73 67.47 0.08 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.54 1.15 . . . . 0.0 109.244 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.698 ' O ' ' HB3' ' A' ' 96' ' ' ALA . 0.0 OUTLIER 58.74 25.85 13.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 179.953 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 96' ' ' ALA . . . . . 0.698 ' HB3' ' O ' ' A' ' 95' ' ' LYS . . . 84.43 -46.37 0.09 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 109.296 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 97' ' ' ILE . . . . . 0.499 HG23 ' O ' ' A' ' 96' ' ' ALA . 1.3 pt -156.83 -44.59 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 109.271 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 98' ' ' ASP . . . . . 0.459 ' CB ' ' O ' ' A' ' 97' ' ' ILE . 10.9 t70 79.36 27.03 0.39 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 109.345 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 7.5 t-20 -162.09 -151.87 0.22 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -115.8 -64.17 1.35 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 111.012 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.513 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLU . . . . . 0.513 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 9.6 mt-10 -166.96 94.09 0.47 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.266 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.481 ' CG ' ' H ' ' A' ' 9' ' ' LEU . 0.0 OUTLIER -61.86 -104.54 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 110.317 179.979 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.497 ' O ' ' CB ' ' A' ' 12' ' ' ASP . 0.4 OUTLIER -45.71 -47.11 15.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.492 ' HA ' HD12 ' A' ' 13' ' ' ILE . 1.1 mp0 -37.71 -68.41 0.15 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 110.326 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ASN . . . . . 0.403 ' ND2' ' O ' ' A' ' 7' ' ' GLU . 53.8 m-20 -46.47 -37.99 8.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 109.338 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' ASP . . . . . 0.774 ' O ' HD23 ' A' ' 16' ' ' LEU . 1.2 t70 -57.51 -50.58 72.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.1 . . . . 0.0 109.327 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.492 HD12 ' HA ' ' A' ' 10' ' ' GLU . 2.9 mt -60.41 -35.14 60.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.321 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.1 mp -63.44 -45.71 97.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.495 1.122 . . . . 0.0 109.299 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 3.5 ttt180 -69.01 -22.67 64.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 110.276 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.774 HD23 ' O ' ' A' ' 12' ' ' ASP . 3.5 mm? -65.67 -57.38 8.21 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.098 . . . . 0.0 109.318 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.712 ' O ' HG23 ' A' ' 21' ' ' VAL . 1.9 mm -56.61 -33.68 40.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 4.1 t-20 -67.07 -43.34 82.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.268 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.02 -36.7 63.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 1.088 . . . . 0.0 110.309 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -77.39 -38.88 48.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.145 . . . . 0.0 110.355 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.712 HG23 ' O ' ' A' ' 17' ' ' ILE . 92.3 t -68.56 -7.9 8.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.443 ' HA ' HD13 ' A' ' 22' ' ' ILE . 18.1 mm -47.23 -60.66 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 109.323 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 18.8 t-160 -150.35 27.51 0.75 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 109.6 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.515 ' CA ' ' OE1' ' A' ' 24' ' ' GLU . 0.1 OUTLIER -122.25 33.1 5.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.451 1.094 . . . . 0.0 110.266 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.907 HG21 HG22 ' A' ' 30' ' ' VAL . 25.2 mm -144.7 95.87 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.105 . . . . 0.0 109.279 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' TYR . . . . . 0.501 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 4.0 t80 -35.04 95.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.995 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.501 ' CB ' ' O ' ' A' ' 26' ' ' TYR . 5.4 t30 81.99 131.02 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.431 1.082 . . . . 0.0 109.317 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 20.4 mt-10 -67.88 61.61 0.07 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.31 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 29' ' ' THR . . . . . 1.003 ' O ' HG22 ' A' ' 32' ' ' THR . 1.1 m -87.76 -76.0 0.39 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 110.402 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' VAL . . . . . 1.023 ' HA ' HG13 ' A' ' 62' ' ' VAL . 3.9 m -51.38 -21.49 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 0.0 109.345 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 0.409 ' HB2' ' CG1' ' A' ' 21' ' ' VAL . 4.0 tttt -59.34 -15.73 18.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' THR . . . . . 1.003 HG22 ' O ' ' A' ' 29' ' ' THR . 9.0 t -93.42 -33.7 13.74 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.445 1.091 . . . . 0.0 110.444 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 33' ' ' GLY . . . . . 0.532 ' HA3' HG11 ' A' ' 62' ' ' VAL . . . -59.89 157.43 26.54 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.477 1.11 . . . . 0.0 111.031 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.543 ' O ' ' CB ' ' A' ' 52' ' ' ASP . 0.0 OUTLIER -156.5 114.62 3.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 0.78 . . . . 0.0 109.566 179.975 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.748 ' C ' HG23 ' A' ' 36' ' ' THR . 40.4 t -63.44 -62.74 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.748 HG23 ' C ' ' A' ' 35' ' ' VAL . 0.6 OUTLIER 64.97 9.49 5.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.097 . . . . 0.0 110.409 -179.984 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 37' ' ' HIS . . . . . 0.602 ' H ' HG12 ' A' ' 35' ' ' VAL . 1.5 t-80 -161.02 43.42 0.17 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.639 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.536 HG23 HG12 ' A' ' 49' ' ' VAL . 9.4 p -73.37 122.81 27.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.092 . . . . 0.0 109.375 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 39' ' ' LYS . . . . . 0.498 ' CE ' ' O ' ' A' ' 40' ' ' LEU . 0.0 OUTLIER -86.41 98.43 11.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.271 -179.949 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 1.007 ' CD2' HG22 ' A' ' 47' ' ' VAL . 0.3 OUTLIER -90.4 129.25 36.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 179.98 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 41' ' ' SER . . . . . 0.608 ' N ' HD13 ' A' ' 40' ' ' LEU . 1.2 t -152.97 148.68 27.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.96 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.59 ' O ' ' CB ' ' A' ' 43' ' ' ASP . 9.3 t0 82.92 15.22 0.37 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 109.296 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 43' ' ' ASP . . . . . 0.59 ' CB ' ' O ' ' A' ' 42' ' ' ASP . 16.7 t0 89.45 -32.57 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.268 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.615 ' O ' HG23 ' A' ' 47' ' ' VAL . 0.9 OUTLIER 168.67 -30.82 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 179.981 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 1.01 HD22 ' O ' ' A' ' 86' ' ' ALA . 0.1 OUTLIER -35.22 -38.17 0.09 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.299 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.416 ' N ' ' O ' ' A' ' 44' ' ' LEU . 31.7 m-70 -119.38 125.64 49.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 109.574 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 47' ' ' VAL . . . . . 1.007 HG22 ' CD2' ' A' ' 40' ' ' LEU . 76.2 t -137.06 98.73 1.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 109.319 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.681 HG22 ' CE1' ' A' ' 50' ' ' TYR . 1.1 m -85.15 112.07 20.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 110.435 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.641 HG23 ' O ' ' A' ' 49' ' ' VAL . 16.3 m -107.71 97.82 6.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.527 1.142 . . . . 0.0 109.318 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 50' ' ' TYR . . . . . 0.681 ' CE1' HG22 ' A' ' 48' ' ' THR . 43.8 m-85 -67.72 -28.44 67.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.992 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 1.018 HD11 ' CE1' ' A' ' 66' ' ' PHE . 5.5 mt 68.75 140.32 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 52' ' ' ASP . . . . . 0.543 ' CB ' ' O ' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -147.25 60.98 1.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.276 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.774 ' SG ' HG21 ' A' ' 62' ' ' VAL . 5.9 m -60.7 -160.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.469 1.106 . . . . 0.0 108.282 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 54' ' ' TYR . . . . . 0.75 ' CD1' ' NE2' ' A' ' 58' ' ' GLN . 1.3 m-85 -36.46 -68.66 0.13 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 110.954 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 63.2 t-20 -167.58 -43.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.444 1.09 . . . . 0.0 109.26 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -177.54 -36.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 110.327 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -62.8 -14.97 51.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 110.304 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.75 ' NE2' ' CD1' ' A' ' 54' ' ' TYR . 0.1 OUTLIER -110.53 -37.15 5.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 110.305 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 59' ' ' ILE . . . . . 0.646 HG13 HG23 ' A' ' 63' ' ' VAL . 0.2 OUTLIER -42.19 -53.97 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 109.34 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 60' ' ' ASP . . . . . 0.505 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 30.4 m-20 -41.34 -38.96 1.3 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 61' ' ' ARG . . . . . 0.426 ' N ' ' O ' ' A' ' 58' ' ' GLN . 5.7 mmp_? -78.78 -47.01 17.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 110.333 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 1.023 HG13 ' HA ' ' A' ' 30' ' ' VAL . 13.1 t -64.59 -67.59 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.452 1.095 . . . . 0.0 109.31 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 63' ' ' VAL . . . . . 0.646 HG23 HG13 ' A' ' 59' ' ' ILE . 87.3 t -48.38 -41.25 10.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.232 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -59.89 -36.96 91.8 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.536 1.148 . . . . 0.0 111.032 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 65' ' ' ALA . . . . . 0.641 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.07 -41.71 41.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 0.753 . . . . 0.0 109.315 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 66' ' ' PHE . . . . . 1.018 ' CE1' HD11 ' A' ' 51' ' ' LEU . 5.0 m-85 -56.1 -25.11 44.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 111.031 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 67' ' ' ASN . . . . . 0.417 ' O ' ' HB3' ' A' ' 68' ' ' GLN . 52.5 m-20 -77.75 43.81 0.43 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.156 . . . . 0.0 109.289 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 68' ' ' GLN . . . . . 0.468 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 10.9 pt20 176.04 -27.67 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 110.287 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 69' ' ' ALA . . . . . 0.724 ' HB1' ' CD1' ' A' ' 25' ' ' ILE . . . -75.99 -24.06 55.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 70' ' ' LYS . . . . . 0.441 ' HA ' ' CD2' ' A' ' 73' ' ' PHE . 9.8 ttpt -44.68 -24.86 0.23 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.143 . . . . 0.0 109.349 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.442 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -59.83 -49.41 78.83 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.502 1.126 . . . . 0.0 110.989 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.826 ' O ' HG23 ' A' ' 76' ' ' VAL . 16.9 m -74.52 -39.56 47.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.492 0.76 . . . . 0.0 109.313 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 73' ' ' PHE . . . . . 0.886 ' HB3' HD12 ' A' ' 89' ' ' ILE . 16.6 m-30 -55.35 -58.43 7.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 110.967 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 74' ' ' SER . . . . . 0.462 ' HA ' ' CD1' ' A' ' 77' ' ' LEU . 95.6 p -62.78 -29.51 70.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 109.989 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 75' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.02 -20.85 64.15 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.544 1.152 . . . . 0.0 110.335 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 76' ' ' VAL . . . . . 0.826 HG23 ' O ' ' A' ' 72' ' ' VAL . 95.8 t -68.32 -61.92 1.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.694 HD11 HG13 ' A' ' 89' ' ' ILE . 0.0 OUTLIER -62.24 -22.79 66.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.327 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.565 ' HB1' ' HB2' ' A' ' 82' ' ' TYR . . . -66.71 -53.95 28.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.309 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -42.24 -28.35 0.19 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.139 . . . . 0.0 109.558 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 80' ' ' ASN . . . . . 0.429 ' N ' ' C ' ' A' ' 78' ' ' ALA . 0.5 OUTLIER -77.47 -54.36 6.52 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -118.65 -61.24 1.68 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.566 1.166 . . . . 0.0 109.275 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.565 ' HB2' ' HB1' ' A' ' 78' ' ' ALA . 2.3 t80 56.88 112.36 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.458 1.099 . . . . 0.0 110.989 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 83' ' ' LEU . . . . . 0.92 ' HB3' ' HB2' ' A' ' 86' ' ' ALA . 6.8 tt -163.97 167.95 19.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.114 . . . . 0.0 109.334 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 84' ' ' ALA . . . . . 0.597 ' N ' HD23 ' A' ' 83' ' ' LEU . . . -37.19 -39.33 0.25 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.145 . . . . 0.0 109.323 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 85' ' ' LYS . . . . . 0.546 ' H ' HD23 ' A' ' 83' ' ' LEU . 0.0 OUTLIER -157.74 57.81 0.49 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 86' ' ' ALA . . . . . 1.01 ' O ' HD22 ' A' ' 45' ' ' LEU . . . -90.82 -33.32 15.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.154 . . . . 0.0 109.307 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.576 HG21 ' HB2' ' A' ' 77' ' ' LEU . 33.1 m -155.8 171.38 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.293 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 88' ' ' GLN . . . . . 0.442 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 1.6 mt-30 164.51 112.08 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 110.301 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.886 HD12 ' HB3' ' A' ' 73' ' ' PHE . 90.4 mt -74.57 122.21 27.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 2.4 t-80 -99.13 128.8 45.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.596 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.531 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.6 p90 -80.32 138.0 36.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.12 . . . . 0.0 110.991 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 0.632 HG21 HG23 ' A' ' 48' ' ' THR . 7.7 t -139.02 164.39 25.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.574 1.171 . . . . 0.0 109.285 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 93' ' ' LYS . . . . . 0.504 ' N ' ' CG1' ' A' ' 92' ' ' VAL . 0.1 OUTLIER -150.12 -46.8 0.13 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 109.328 179.986 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 94' ' ' ASP . . . . . . . . . . . . . 15.2 t70 -167.35 57.64 0.08 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.255 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.42 15.76 8.69 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 0.0 109.319 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -80.74 -44.53 18.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 109.3 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 97' ' ' ILE . . . . . 0.751 HG23 ' O ' ' A' ' 97' ' ' ILE . 3.2 tt -85.53 49.35 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.319 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -78.79 44.33 0.54 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.327 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 99' ' ' ASN . . . . . 0.415 ' H ' ' C ' ' A' ' 97' ' ' ILE . 45.3 t30 -136.5 -44.24 0.61 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.571 1.169 . . . . 0.0 109.309 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -145.8 162.9 36.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 109.31 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 19.3 ttp . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 111.013 -179.982 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.494 ' O ' ' C ' ' A' ' 7' ' ' GLU . 1.7 ttpm? . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLU . . . . . 0.494 ' C ' ' O ' ' A' ' 6' ' ' LYS . 0.0 OUTLIER 31.53 40.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 110.259 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.463 ' N ' ' O ' ' A' ' 6' ' ' LYS . 22.4 mtt-85 38.63 -148.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 110.312 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.574 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.5 OUTLIER -51.96 -41.96 62.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.518 ' O ' HD13 ' A' ' 14' ' ' ILE . 0.3 OUTLIER -37.84 -62.09 0.58 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.105 . . . . 0.0 110.27 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ASN . . . . . 0.462 ' HB2' ' CB ' ' A' ' 7' ' ' GLU . 3.1 t-20 -56.32 -55.46 33.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.413 1.071 . . . . 0.0 109.322 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' ASP . . . . . 0.446 ' C ' ' O ' ' A' ' 11' ' ' ASN . 0.8 OUTLIER -36.97 -48.8 0.79 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.303 179.964 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.574 HD12 ' O ' ' A' ' 9' ' ' LEU . 3.5 mt -62.68 -51.49 71.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 109.304 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.518 HD13 ' O ' ' A' ' 10' ' ' GLU . 1.7 mp -49.97 -59.7 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.477 1.11 . . . . 0.0 109.288 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 5.9 ttp85 -60.68 -15.23 26.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 110.282 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.495 ' CB ' ' O ' ' A' ' 13' ' ' ILE . 6.4 tp -65.93 -66.88 0.49 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.316 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 1.017 HD12 ' CD1' ' A' ' 73' ' ' PHE . 2.1 mm -52.38 -31.55 15.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.261 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 5.1 m-20 -65.32 -52.62 52.73 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 0.0 109.247 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -47.35 -35.3 7.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 110.301 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.679 ' O ' ' HB2' ' A' ' 24' ' ' GLU . 0.4 OUTLIER -77.11 -57.55 3.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 110.391 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.787 HG22 HG13 ' A' ' 25' ' ' ILE . 77.4 t -35.98 -26.78 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 109.326 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.608 ' N ' ' O ' ' A' ' 20' ' ' THR . 33.0 mm -45.52 -94.55 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.173 . . . . 0.0 109.317 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.477 ' N ' HG22 ' A' ' 22' ' ' ILE . 1.2 t-80 -96.55 45.8 1.06 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.598 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.679 ' HB2' ' O ' ' A' ' 20' ' ' THR . 2.3 mp0 -131.53 -64.42 0.8 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.282 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.787 HG13 HG22 ' A' ' 21' ' ' VAL . 2.2 mm -74.65 63.12 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 109.28 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' TYR . . . . . 0.528 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 2.3 t80 -45.55 99.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 111.017 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.533 ' O ' ' CG ' ' A' ' 28' ' ' GLU . 0.6 OUTLIER 153.79 -16.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.566 1.166 . . . . 0.0 109.307 -179.958 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.533 ' CG ' ' O ' ' A' ' 27' ' ' ASN . 5.1 pt-20 50.24 32.69 6.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.133 . . . . 0.0 110.279 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.492 HG21 ' O ' ' A' ' 61' ' ' ARG . 1.0 OUTLIER -81.27 -71.48 0.47 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 110.365 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 30' ' ' VAL . . . . . 1.005 ' HA ' HG13 ' A' ' 62' ' ' VAL . 2.5 m -57.2 -12.55 1.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.259 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 0.613 ' O ' ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -65.16 -5.9 7.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 32' ' ' THR . . . . . 0.49 HG22 ' O ' ' A' ' 29' ' ' THR . 12.1 t -98.28 -34.26 10.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 110.431 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 33' ' ' GLY . . . . . 0.548 ' O ' ' HB2' ' A' ' 34' ' ' HIS . . . -53.57 -108.47 0.01 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.487 1.117 . . . . 0.0 110.965 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.613 ' CE1' ' O ' ' A' ' 31' ' ' LYS . 24.5 m170 87.0 108.91 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 0.775 . . . . 0.0 109.57 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.8 HG22 ' H ' ' A' ' 51' ' ' LEU . 42.5 t -60.29 152.66 5.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.09 . . . . 0.0 109.29 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.51 HG23 ' CB ' ' A' ' 52' ' ' ASP . 30.1 p -116.69 -2.7 11.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.116 . . . . 0.0 110.401 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 37' ' ' HIS . . . . . 0.774 ' H ' HG12 ' A' ' 35' ' ' VAL . 0.7 OUTLIER -145.49 -64.07 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.604 -179.966 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.758 HG23 HG11 ' A' ' 35' ' ' VAL . 0.5 OUTLIER 72.03 121.01 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.25 99.38 9.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.285 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.7 mm? -70.34 160.21 32.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 109.329 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 41' ' ' SER . . . . . 0.477 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 1.1 m -153.47 125.27 7.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.996 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.477 ' CB ' ' O ' ' A' ' 41' ' ' SER . 0.6 OUTLIER 80.02 -72.05 0.07 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.347 -179.975 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 19.8 p-10 -169.97 -56.89 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 1.2 pp -156.06 19.5 0.37 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.641 HD23 ' O ' ' A' ' 86' ' ' ALA . 4.6 mt -87.95 -60.12 2.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.331 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.415 ' HB2' ' CB ' ' A' ' 41' ' ' SER . 16.5 m-70 -103.22 115.27 30.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.58 1.175 . . . . 0.0 109.619 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 47' ' ' VAL . . . . . 0.456 HG12 HG13 ' A' ' 49' ' ' VAL . 41.6 t -123.47 102.05 10.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.319 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.624 HG23 HG21 ' A' ' 92' ' ' VAL . 23.9 m -79.1 91.84 4.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.411 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.837 HG22 ' O ' ' A' ' 90' ' ' HIS . 24.0 m -90.6 119.7 38.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.115 . . . . 0.0 109.274 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 50' ' ' TYR . . . . . 0.431 ' O ' ' CB ' ' A' ' 51' ' ' LEU . 4.4 m-85 -77.38 -34.2 55.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.53 1.144 . . . . 0.0 110.982 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 1.046 HD13 ' CE1' ' A' ' 66' ' ' PHE . 2.4 mt 82.8 -48.52 0.16 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.295 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 52' ' ' ASP . . . . . 0.51 ' CB ' HG23 ' A' ' 36' ' ' THR . 7.7 t70 45.59 61.23 2.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 109.289 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.853 ' SG ' HG11 ' A' ' 62' ' ' VAL . 1.8 m -84.94 79.93 9.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.46 1.1 . . . . 0.0 108.306 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 54' ' ' TYR . . . . . 0.459 ' O ' ' HB2' ' A' ' 55' ' ' ASN . 8.6 m-85 38.95 72.15 0.14 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.477 1.111 . . . . 0.0 111.015 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 55' ' ' ASN . . . . . 0.459 ' HB2' ' O ' ' A' ' 54' ' ' TYR . 0.7 OUTLIER 70.11 -84.27 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.309 -179.97 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 56' ' ' ARG . . . . . 0.516 ' CD ' ' O ' ' A' ' 56' ' ' ARG . 0.0 OUTLIER 178.58 35.64 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 0.0 110.27 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 12.3 mt-10 -81.94 -20.9 37.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 110.31 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.579 ' O ' HG23 ' A' ' 62' ' ' VAL . 0.0 OUTLIER -129.69 4.32 5.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.1 . . . . 0.0 110.303 -179.997 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 59' ' ' ILE . . . . . 0.701 HG13 HG23 ' A' ' 63' ' ' VAL . 0.3 OUTLIER -47.13 -53.13 3.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.131 . . . . 0.0 109.358 179.958 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 60' ' ' ASP . . . . . 0.503 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 12.8 t0 -43.18 -37.09 1.95 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 109.256 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 61' ' ' ARG . . . . . 0.492 ' O ' HG21 ' A' ' 29' ' ' THR . 7.9 mmm180 -79.94 -48.14 13.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 110.328 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 1.005 HG13 ' HA ' ' A' ' 30' ' ' VAL . 4.8 t -63.51 -67.22 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.259 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 63' ' ' VAL . . . . . 0.701 HG23 HG13 ' A' ' 59' ' ' ILE . 91.0 t -47.96 -46.04 12.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.12 . . . . 0.0 109.341 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -59.2 -38.02 92.6 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.513 1.133 . . . . 0.0 110.961 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 65' ' ' ALA . . . . . 0.588 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -76.97 -39.91 48.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 0.754 . . . . 0.0 109.331 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 66' ' ' PHE . . . . . 1.046 ' CE1' HD13 ' A' ' 51' ' ' LEU . 2.2 m-85 -56.02 -23.81 35.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.104 . . . . 0.0 110.987 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.1 t30 -61.61 -63.07 1.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 -72.79 -3.45 25.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.271 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 69' ' ' ALA . . . . . 0.683 ' HB1' ' CZ ' ' A' ' 73' ' ' PHE . . . -80.71 -29.92 36.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.14 . . . . 0.0 109.309 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 70' ' ' LYS . . . . . 0.497 ' O ' ' CB ' ' A' ' 74' ' ' SER . 6.8 mtpt -40.2 -27.75 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.468 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -67.45 -60.79 5.56 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.488 1.118 . . . . 0.0 110.996 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.637 ' O ' HG23 ' A' ' 76' ' ' VAL . 29.2 m -62.85 -48.09 89.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.507 0.769 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 73' ' ' PHE . . . . . 1.017 ' CD1' HD12 ' A' ' 17' ' ' ILE . 19.2 m-30 -56.79 -59.25 5.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 0.0 111.005 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 74' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 70' ' ' LYS . 16.5 t -57.81 -24.47 57.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 110.027 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 75' ' ' ARG . . . . . 0.447 ' HA ' ' HB3' ' A' ' 78' ' ' ALA . 5.1 ttm180 -77.1 -30.0 55.12 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.471 1.107 . . . . 0.0 110.285 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 76' ' ' VAL . . . . . 0.637 HG23 ' O ' ' A' ' 72' ' ' VAL . 72.0 t -57.06 -54.18 33.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.264 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.683 ' H ' HD12 ' A' ' 77' ' ' LEU . 0.4 OUTLIER -70.91 -31.02 67.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.311 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 80' ' ' ASN . . . -57.6 -40.29 78.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.545 1.153 . . . . 0.0 109.327 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 79' ' ' HIS . . . . . 0.409 ' C ' ' O ' ' A' ' 78' ' ' ALA . 3.3 t-80 -38.79 -30.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.117 . . . . 0.0 109.572 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 80' ' ' ASN . . . . . 0.449 ' N ' ' O ' ' A' ' 78' ' ' ALA . 25.3 m120 -104.25 -76.88 0.59 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 0.0 109.31 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.671 ' HB3' ' HB1' ' A' ' 86' ' ' ALA . 2.4 mm? -64.07 148.4 49.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.151 . . . . 0.0 109.336 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.486 ' CD2' ' O ' ' A' ' 82' ' ' TYR . 8.6 p90 -139.15 34.16 2.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 110.982 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 83' ' ' LEU . . . . . 0.728 ' HB3' ' HB2' ' A' ' 86' ' ' ALA . 1.2 tt -112.52 159.73 18.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.286 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -45.26 -85.94 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 85' ' ' LYS . . . . . 0.468 ' N ' HD23 ' A' ' 83' ' ' LEU . 0.1 OUTLIER -83.08 52.18 2.12 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.463 1.102 . . . . 0.0 109.286 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 86' ' ' ALA . . . . . 0.728 ' HB2' ' HB3' ' A' ' 83' ' ' LEU . . . -90.79 -30.77 16.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 109.251 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.547 HG21 ' HB2' ' A' ' 77' ' ' LEU . 2.0 m -150.3 169.47 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.148 . . . . 0.0 109.293 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 88' ' ' GLN . . . . . 0.523 ' N ' HG23 ' A' ' 87' ' ' VAL . 0.0 OUTLIER 162.54 100.07 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.544 1.152 . . . . 0.0 110.336 179.989 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.848 HD12 ' HB3' ' A' ' 73' ' ' PHE . 58.4 mt -74.44 127.61 36.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.315 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 90' ' ' HIS . . . . . 0.837 ' O ' HG22 ' A' ' 49' ' ' VAL . 2.9 t-80 -93.34 137.03 33.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.61 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.551 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 0.8 OUTLIER -99.26 133.91 42.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 111.041 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 0.624 HG21 HG23 ' A' ' 48' ' ' THR . 63.3 t -146.48 166.23 7.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.12 . . . . 0.0 109.262 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 93' ' ' LYS . . . . . 0.502 ' N ' HG12 ' A' ' 92' ' ' VAL . 0.0 OUTLIER -138.6 -46.6 0.5 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.108 . . . . 0.0 109.315 -179.962 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 94' ' ' ASP . . . . . . . . . . . . . 31.6 t70 -171.67 41.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.53 -24.89 67.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 109.246 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 96' ' ' ALA . . . . . 0.609 ' O ' HG22 ' A' ' 97' ' ' ILE . . . -81.13 12.57 3.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 97' ' ' ILE . . . . . 0.609 HG22 ' O ' ' A' ' 96' ' ' ALA . 10.0 tp 50.09 45.8 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 109.265 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 21.9 m-20 -83.1 43.06 0.84 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 109.329 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 99' ' ' ASN . . . . . 0.628 ' O ' ' HB3' ' A' ' 100' ' ' ALA . 1.3 t30 -163.13 -43.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.551 1.157 . . . . 0.0 109.306 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 100' ' ' ALA . . . . . 0.628 ' HB3' ' O ' ' A' ' 99' ' ' ASN . . . 80.37 158.8 0.16 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 109.284 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 48.3 ttm . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.461 1.101 . . . . 0.0 111.008 180.0 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.556 ' O ' ' CB ' ' A' ' 7' ' ' GLU . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLU . . . . . 0.556 ' CB ' ' O ' ' A' ' 6' ' ' LYS . 3.0 tt0 90.22 146.5 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 110.333 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 14.3 ttt85 -77.03 -67.1 0.74 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 110.332 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.468 ' O ' ' N ' ' A' ' 12' ' ' ASP . 0.5 OUTLIER -51.72 -59.76 3.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.138 . . . . 0.0 109.305 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 1.002 ' HA ' HD12 ' A' ' 13' ' ' ILE . 0.1 OUTLIER -43.92 -55.51 4.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 110.294 -179.997 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 23.0 t-20 -57.95 -28.77 64.61 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.471 1.107 . . . . 0.0 109.327 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' ASP . . . . . 0.721 ' O ' HD13 ' A' ' 16' ' ' LEU . 0.3 OUTLIER -69.4 -36.38 76.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.101 . . . . 0.0 109.319 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 1.002 HD12 ' HA ' ' A' ' 10' ' ' GLU . 4.7 mt -71.09 -52.12 29.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.278 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.539 HD11 ' CG1' ' A' ' 38' ' ' VAL . 1.8 mp -57.01 -48.09 82.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 109.316 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 3.9 ttm180 -68.28 -20.86 64.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 110.334 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.721 HD13 ' O ' ' A' ' 12' ' ' ASP . 1.1 tp -62.77 -56.05 21.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 109.277 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.56 HD11 ' HA ' ' A' ' 73' ' ' PHE . 0.8 OUTLIER -57.8 -41.66 80.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 109.286 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ASN . . . . . 0.423 ' O ' ' N ' ' A' ' 20' ' ' THR . 1.1 t30 -57.2 -67.74 0.29 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 109.324 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.678 ' HA ' HD12 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -41.41 -27.21 0.08 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 110.28 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.578 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.6 OUTLIER -76.42 -63.84 1.24 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 110.364 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.976 HG13 ' HB ' ' A' ' 25' ' ' ILE . 96.0 t -43.77 -26.2 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.546 1.153 . . . . 0.0 109.298 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.678 HD12 ' HA ' ' A' ' 19' ' ' ARG . 59.2 mt -60.4 -77.81 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.309 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 43.1 m-70 -94.64 37.14 1.14 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 109.584 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 1.042 ' CG ' HG11 ' A' ' 72' ' ' VAL . 13.2 tp10 -141.7 -61.27 0.47 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 110.305 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.976 ' HB ' HG13 ' A' ' 21' ' ' VAL . 0.9 OUTLIER -103.33 34.06 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 109.267 -179.957 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 26' ' ' TYR . . . . . 0.564 ' O ' ' C ' ' A' ' 27' ' ' ASN . 0.1 OUTLIER -48.7 138.43 10.91 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.5 1.125 . . . . 0.0 111.006 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.564 ' C ' ' O ' ' A' ' 26' ' ' TYR . 24.9 t30 27.62 66.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.331 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.97 ' HB2' HG22 ' A' ' 25' ' ' ILE . 1.8 mm-40 -121.15 -74.57 0.61 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 110.287 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.934 ' O ' HG22 ' A' ' 32' ' ' THR . 0.7 OUTLIER -176.79 -66.1 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.148 . . . . 0.0 110.404 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 30' ' ' VAL . . . . . 0.965 ' HA ' HG13 ' A' ' 62' ' ' VAL . 6.9 m -44.76 -24.56 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 0.708 ' O ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -61.76 -0.78 0.5 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 109.315 179.984 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 32' ' ' THR . . . . . 0.934 HG22 ' O ' ' A' ' 29' ' ' THR . 8.9 t -107.83 -28.01 9.9 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.521 1.138 . . . . 0.0 110.387 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 33' ' ' GLY . . . . . 0.542 ' O ' ' CB ' ' A' ' 34' ' ' HIS . . . -73.68 -95.18 0.1 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.5 1.125 . . . . 0.0 110.983 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.708 ' CE1' ' O ' ' A' ' 31' ' ' LYS . 10.6 m80 90.28 135.54 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 0.788 . . . . 0.0 109.58 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.825 HG13 ' H ' ' A' ' 50' ' ' TYR . 99.6 t -59.26 -55.67 22.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.812 HG23 ' C ' ' A' ' 35' ' ' VAL . 1.0 OUTLIER 70.83 -21.28 0.2 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.402 -179.978 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 37' ' ' HIS . . . . . 0.589 ' H ' ' C ' ' A' ' 35' ' ' VAL . 6.2 t-80 -175.97 87.16 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.529 1.143 . . . . 0.0 109.577 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.619 HG23 HG11 ' A' ' 35' ' ' VAL . 0.4 OUTLIER -74.52 143.44 13.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.449 1.093 . . . . 0.0 109.302 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.75 92.98 4.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 0.0 109.292 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.3 mm? -51.39 144.44 10.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.328 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 41' ' ' SER . . . . . 0.447 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 2.3 t -154.12 125.06 7.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.009 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.585 ' O ' ' CB ' ' A' ' 43' ' ' ASP . 11.8 t0 77.82 19.41 1.13 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 109.251 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 43' ' ' ASP . . . . . 0.585 ' CB ' ' O ' ' A' ' 42' ' ' ASP . 13.2 t0 89.55 -33.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.306 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' A' ' 46' ' ' HIS . 0.8 OUTLIER 171.01 -33.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.538 1.149 . . . . 0.0 109.253 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.407 ' C ' ' O ' ' A' ' 44' ' ' LEU . 1.4 mt -39.27 -30.68 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 109.285 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.44 ' N ' ' O ' ' A' ' 44' ' ' LEU . 13.2 m-70 -130.5 97.49 4.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.611 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 47' ' ' VAL . . . . . 0.596 HG12 HG13 ' A' ' 49' ' ' VAL . 2.1 t -97.07 106.73 18.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.108 . . . . 0.0 109.295 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.986 HG23 HG21 ' A' ' 92' ' ' VAL . 18.5 m -79.52 98.11 6.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.364 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.978 HG22 ' O ' ' A' ' 90' ' ' HIS . 16.2 m -87.93 129.18 39.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.316 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 50' ' ' TYR . . . . . 0.825 ' H ' HG13 ' A' ' 35' ' ' VAL . 3.7 m-85 -100.24 65.0 1.21 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 111.038 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.972 HD13 ' CE1' ' A' ' 66' ' ' PHE . 0.8 OUTLIER -37.48 -34.88 0.11 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.315 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 52' ' ' ASP . . . . . 0.416 ' N ' ' C ' ' A' ' 50' ' ' TYR . 3.4 t0 40.64 60.9 1.78 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.331 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.629 ' SG ' HD12 ' A' ' 59' ' ' ILE . 4.0 p -54.52 -178.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.521 1.138 . . . . 0.0 108.347 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 54' ' ' TYR . . . . . 0.474 ' CD1' ' NE2' ' A' ' 58' ' ' GLN . 0.3 OUTLIER -37.42 -52.65 1.14 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 110.986 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 55.1 t-20 -154.95 -56.74 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 109.316 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.46 -37.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 110.316 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 3.6 pt-20 -66.23 -9.19 29.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 110.331 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.474 ' NE2' ' CD1' ' A' ' 54' ' ' TYR . 2.7 tt0 -102.21 -21.1 14.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 110.318 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 59' ' ' ILE . . . . . 0.789 HG13 HG23 ' A' ' 63' ' ' VAL . 0.2 OUTLIER -47.34 -52.71 4.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.113 . . . . 0.0 109.299 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 60' ' ' ASP . . . . . 0.503 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 1.0 OUTLIER -40.73 -36.1 0.57 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 109.312 179.992 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 61' ' ' ARG . . . . . 0.5 ' O ' HG21 ' A' ' 29' ' ' THR . 3.8 mtt-85 -79.47 -52.9 7.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 110.325 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 0.965 HG13 ' HA ' ' A' ' 30' ' ' VAL . 3.5 t -61.35 -65.86 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 109.278 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 63' ' ' VAL . . . . . 0.789 HG23 HG13 ' A' ' 59' ' ' ILE . 84.1 t -50.19 -44.15 22.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -62.6 -32.85 84.77 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.504 1.127 . . . . 0.0 110.992 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -77.16 -42.49 37.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 0.787 . . . . 0.0 109.279 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 66' ' ' PHE . . . . . 0.972 ' CE1' HD13 ' A' ' 51' ' ' LEU . 4.5 m-85 -56.15 -26.08 48.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.13 . . . . 0.0 111.0 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 48.6 t-20 -61.73 -55.24 32.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 109.309 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -76.73 -12.07 59.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.553 1.158 . . . . 0.0 110.339 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -104.84 10.39 34.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 70' ' ' LYS . . . . . 0.42 ' O ' ' OG ' ' A' ' 74' ' ' SER . 0.1 OUTLIER -69.73 -7.45 39.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.436 1.085 . . . . 0.0 109.264 -179.976 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -78.33 -60.58 2.65 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.509 1.13 . . . . 0.0 111.007 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 1.042 HG11 ' CG ' ' A' ' 24' ' ' GLU . 2.3 m -56.42 -59.68 2.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.496 0.762 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 73' ' ' PHE . . . . . 0.59 ' HZ ' HG21 ' A' ' 30' ' ' VAL . 7.5 m-30 -47.69 -52.8 17.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 111.02 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 74' ' ' SER . . . . . 0.42 ' OG ' ' O ' ' A' ' 70' ' ' LYS . 89.9 p -58.44 -33.55 69.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.105 . . . . 0.0 109.995 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 75' ' ' ARG . . . . . 0.436 ' HA ' ' HB3' ' A' ' 78' ' ' ALA . 0.2 OUTLIER -61.49 -34.1 74.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.315 -179.981 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 76' ' ' VAL . . . . . 0.703 ' CG1' HD23 ' A' ' 16' ' ' LEU . 66.7 t -49.11 -55.37 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 109.338 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.753 HD11 HG13 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -71.22 -35.74 71.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 0.0 109.245 -179.972 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.436 ' HB3' ' HA ' ' A' ' 75' ' ' ARG . . . -47.62 -45.91 28.1 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.565 1.165 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 20.1 t-80 -47.38 -27.61 1.72 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.58 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -90.12 -62.6 1.43 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 0.0 109.332 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.699 ' HB2' HG11 ' A' ' 87' ' ' VAL . 2.3 mm? -89.82 -104.74 0.09 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.421 ' CD2' ' O ' ' A' ' 81' ' ' LEU . 0.2 OUTLIER 169.18 -59.97 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 111.029 -179.958 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 83' ' ' LEU . . . . . 0.427 HD23 ' H ' ' A' ' 84' ' ' ALA . 0.5 OUTLIER -71.16 152.96 42.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.544 1.152 . . . . 0.0 109.301 -179.992 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 84' ' ' ALA . . . . . 0.427 ' H ' HD23 ' A' ' 83' ' ' LEU . . . -80.21 -46.06 16.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.261 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 85' ' ' LYS . . . . . 0.479 ' C ' ' CD ' ' A' ' 85' ' ' LYS . 0.0 OUTLIER -60.63 -23.12 64.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.258 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 86' ' ' ALA . . . . . . . . . . . . . . . -83.5 -19.55 35.55 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.566 1.166 . . . . 0.0 109.281 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.699 HG11 ' HB2' ' A' ' 81' ' ' LEU . 6.2 p -177.14 142.02 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 88' ' ' GLN . . . . . 0.444 ' HA ' HD13 ' A' ' 77' ' ' LEU . 44.7 tt0 -176.37 151.88 1.03 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 110.29 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.753 HG13 HD11 ' A' ' 77' ' ' LEU . 23.6 mt -79.43 118.25 26.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 109.289 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 90' ' ' HIS . . . . . 0.978 ' O ' HG22 ' A' ' 49' ' ' VAL . 3.0 t-80 -94.16 131.66 39.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 109.62 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.574 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.1 p90 -83.04 134.68 35.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 110.954 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 0.986 HG21 HG23 ' A' ' 48' ' ' THR . 32.0 t -135.04 157.4 40.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.442 1.088 . . . . 0.0 109.307 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 1.5 pttt -148.98 -47.48 0.14 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 94' ' ' ASP . . . . . 0.474 ' O ' ' HB3' ' A' ' 95' ' ' LYS . 3.5 m-20 -74.69 -17.52 60.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.137 . . . . 0.0 109.27 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.474 ' HB3' ' O ' ' A' ' 94' ' ' ASP . 0.0 OUTLIER 71.77 -52.51 0.69 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.292 179.973 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 96' ' ' ALA . . . . . 0.468 ' HB1' ' CB ' ' A' ' 101' ' ' MET . . . -159.22 59.15 0.41 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.284 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 97' ' ' ILE . . . . . 0.581 ' O ' HG22 ' A' ' 97' ' ' ILE . 20.2 mt 63.3 26.52 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.563 1.165 . . . . 0.0 109.296 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 13.0 m-20 48.53 50.28 17.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 2.0 t30 -179.19 -71.94 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.485 1.115 . . . . 0.0 109.3 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -159.29 166.63 30.83 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.132 . . . . 0.0 109.288 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 101' ' ' MET . . . . . 0.468 ' CB ' ' HB1' ' A' ' 96' ' ' ALA . 39.2 ttp . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 111.045 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.5 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 1.9 mtmp? . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLU . . . . . 0.5 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 4.0 mt-10 -167.24 50.19 0.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.44 1.088 . . . . 0.0 110.299 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.0 ttm180 39.14 -148.77 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 110.345 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.624 HD23 ' H ' ' A' ' 10' ' ' GLU . 0.7 OUTLIER -43.06 -45.38 5.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.123 . . . . 0.0 109.332 179.973 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.72 ' HA ' HD12 ' A' ' 13' ' ' ILE . 0.2 OUTLIER -41.06 -67.09 0.27 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 110.278 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 17.0 t-20 -48.17 -31.86 6.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' ASP . . . . . 0.518 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 1.1 t70 -63.96 -49.14 73.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.123 . . . . 0.0 109.305 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.72 HD12 ' HA ' ' A' ' 10' ' ' GLU . 3.1 mt -58.11 -40.42 77.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 109.299 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.781 HD11 HG11 ' A' ' 38' ' ' VAL . 1.7 mp -64.44 -42.58 95.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 109.285 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 53.0 ttt-85 -68.84 -20.99 64.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 110.324 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.402 HD13 ' O ' ' A' ' 12' ' ' ASP . 2.9 mp -66.56 -65.51 0.67 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.728 HD12 ' CD1' ' A' ' 73' ' ' PHE . 2.7 mm -56.07 -25.53 19.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 109.262 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 38.9 t30 -73.79 -37.19 65.04 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.521 1.138 . . . . 0.0 109.28 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.49 ' O ' ' CG1' ' A' ' 22' ' ' ILE . 0.0 OUTLIER -67.2 -23.03 65.7 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 0.0 110.272 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.548 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.3 OUTLIER -74.73 -56.76 4.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 110.438 179.939 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.72 ' O ' ' C ' ' A' ' 22' ' ' ILE . 58.5 t -51.13 -34.3 14.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.72 ' C ' ' O ' ' A' ' 21' ' ' VAL . 2.7 mm 2.73 -73.64 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.281 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.682 ' N ' ' O ' ' A' ' 21' ' ' VAL . 63.9 t60 -140.15 13.8 2.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.585 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -95.03 -160.77 0.81 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 110.306 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.845 ' CD1' ' HB1' ' A' ' 69' ' ' ALA . 1.5 mm 60.54 89.04 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' TYR . . . . . 0.477 ' C ' ' O ' ' A' ' 25' ' ' ILE . 13.2 m-85 -30.83 123.64 0.2 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.439 1.087 . . . . 0.0 110.988 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.68 ' O ' ' C ' ' A' ' 28' ' ' GLU . 5.3 t30 63.85 35.88 10.73 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.68 ' C ' ' O ' ' A' ' 27' ' ' ASN . 30.9 mt-10 6.42 73.06 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 110.288 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' THR . . . . . 1.041 ' O ' HG22 ' A' ' 32' ' ' THR . 0.8 OUTLIER -87.97 -65.12 1.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.154 . . . . 0.0 110.426 179.963 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 30' ' ' VAL . . . . . 1.047 ' HA ' HG13 ' A' ' 62' ' ' VAL . 10.8 m -43.87 -25.6 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 109.311 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 0.471 ' HB2' ' CG1' ' A' ' 21' ' ' VAL . 6.1 tptt -45.84 -24.24 0.37 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 32' ' ' THR . . . . . 1.041 HG22 ' O ' ' A' ' 29' ' ' THR . 1.7 t -87.24 -38.08 16.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 110.437 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 33' ' ' GLY . . . . . 0.598 ' CA ' HG11 ' A' ' 62' ' ' VAL . . . -32.37 -90.15 0.01 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.495 1.122 . . . . 0.0 110.966 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.448 ' HB2' ' O ' ' A' ' 33' ' ' GLY . 8.3 m170 70.13 101.27 0.06 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 0.777 . . . . 0.0 109.628 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.659 HG12 ' H ' ' A' ' 37' ' ' HIS . 76.7 t -73.57 152.79 7.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.469 ' CG2' ' HB2' ' A' ' 52' ' ' ASP . 0.1 OUTLIER -127.76 8.29 6.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 110.344 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 37' ' ' HIS . . . . . 0.659 ' H ' HG12 ' A' ' 35' ' ' VAL . 2.4 m-70 -145.0 -81.61 0.16 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.626 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.781 HG11 HD11 ' A' ' 14' ' ' ILE . 0.4 OUTLIER 61.23 138.56 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.312 179.991 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 39' ' ' LYS . . . . . 0.491 ' CG ' ' HB ' ' A' ' 48' ' ' THR . 1.9 ptmt -130.0 143.57 50.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.551 1.157 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.442 ' CD1' ' HA ' ' A' ' 44' ' ' LEU . 0.4 OUTLIER -109.29 155.94 20.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.297 -179.987 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 41' ' ' SER . . . . . 0.417 ' CB ' ' HB2' ' A' ' 46' ' ' HIS . 0.3 OUTLIER -155.76 162.39 40.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 110.059 -179.989 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.579 ' HB3' HD12 ' A' ' 45' ' ' LEU . 3.7 m-20 63.63 -89.98 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.478 1.111 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 43' ' ' ASP . . . . . 0.413 ' O ' HD12 ' A' ' 44' ' ' LEU . 4.1 m-20 -169.57 59.72 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 109.336 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.442 ' HA ' ' CD1' ' A' ' 40' ' ' LEU . 0.4 OUTLIER 79.84 -1.84 2.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 0.0 109.326 -179.94 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.848 HD23 HG12 ' A' ' 87' ' ' VAL . 7.7 mt -79.39 -32.58 43.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 0.0 109.337 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.572 ' CD2' ' OD2' ' A' ' 42' ' ' ASP . 12.0 m170 -110.49 114.71 28.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.421 1.075 . . . . 0.0 109.658 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 40.6 t -132.98 108.32 12.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.327 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.749 HG23 HG21 ' A' ' 92' ' ' VAL . 1.0 OUTLIER -97.84 106.32 18.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.424 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.718 HG22 ' O ' ' A' ' 90' ' ' HIS . 36.0 m -93.07 116.05 33.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.335 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 50' ' ' TYR . . . . . 0.584 ' CE1' HG22 ' A' ' 48' ' ' THR . 3.9 m-85 -77.59 -33.81 53.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.089 . . . . 0.0 110.969 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.893 HD21 ' CZ ' ' A' ' 66' ' ' PHE . 22.2 mt 62.1 134.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.326 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 52' ' ' ASP . . . . . 0.484 ' O ' ' C ' ' A' ' 53' ' ' CYS . 1.0 OUTLIER -117.23 -19.33 9.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.132 . . . . 0.0 109.329 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.792 ' CB ' HD12 ' A' ' 59' ' ' ILE . 42.4 t 36.01 -114.71 0.1 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.152 . . . . 0.0 108.317 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 54' ' ' TYR . . . . . 0.526 ' O ' ' HB2' ' A' ' 55' ' ' ASN . 2.4 m-85 -121.74 66.81 0.9 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.452 1.095 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 55' ' ' ASN . . . . . 0.526 ' HB2' ' O ' ' A' ' 54' ' ' TYR . 1.2 t-20 81.04 -78.67 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 109.296 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 56' ' ' ARG . . . . . 0.528 ' CG ' ' O ' ' A' ' 56' ' ' ARG . 0.0 OUTLIER 178.09 57.63 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.125 . . . . 0.0 110.336 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -152.92 13.35 0.52 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 110.299 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.489 ' HB3' ' SG ' ' A' ' 53' ' ' CYS . 1.7 mt-30 -142.08 -27.66 0.63 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 110.298 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 59' ' ' ILE . . . . . 0.792 HD12 ' CB ' ' A' ' 53' ' ' CYS . 0.2 OUTLIER -40.11 -47.66 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 109.269 179.976 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 60' ' ' ASP . . . . . 0.424 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.9 OUTLIER -37.97 -40.15 0.44 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 109.338 -179.989 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 61' ' ' ARG . . . . . 0.402 ' O ' HG21 ' A' ' 29' ' ' THR . 5.0 mmm180 -81.15 -40.43 23.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.557 1.161 . . . . 0.0 110.272 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 1.047 HG13 ' HA ' ' A' ' 30' ' ' VAL . 49.3 t -64.32 -63.68 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.162 . . . . 0.0 109.286 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 63' ' ' VAL . . . . . 0.445 ' N ' ' O ' ' A' ' 59' ' ' ILE . 69.9 t -49.56 -45.19 19.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 109.242 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -56.87 -34.57 65.51 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.512 1.133 . . . . 0.0 110.944 -179.938 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 65' ' ' ALA . . . . . 0.453 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.17 -40.06 46.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 0.779 . . . . 0.0 109.322 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 66' ' ' PHE . . . . . 0.893 ' CZ ' HD21 ' A' ' 51' ' ' LEU . 4.0 m-85 -55.8 -24.28 35.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 111.014 179.958 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.8 t30 -64.5 -56.71 12.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.339 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 3.9 mt-30 -76.59 -26.01 54.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 110.248 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 69' ' ' ALA . . . . . 0.845 ' HB1' ' CD1' ' A' ' 25' ' ' ILE . . . -77.54 -9.42 58.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 109.313 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.99 -19.75 2.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -68.41 -60.0 5.81 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.469 1.105 . . . . 0.0 110.972 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.538 HG22 ' O ' ' A' ' 69' ' ' ALA . 14.3 m -56.68 -42.91 77.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.493 0.761 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 73' ' ' PHE . . . . . 0.768 ' HB3' HD12 ' A' ' 89' ' ' ILE . 17.7 m-30 -56.32 -58.49 7.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 0.0 110.98 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 12.8 t -53.63 -34.06 57.26 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 0.0 109.959 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 75' ' ' ARG . . . . . 0.636 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 0.7 OUTLIER -61.8 -34.79 76.54 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.145 . . . . 0.0 110.297 -179.941 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 76' ' ' VAL . . . . . 0.413 HG23 ' O ' ' A' ' 72' ' ' VAL . 85.1 t -56.56 -65.53 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 0.0 109.329 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.469 ' HB2' ' CG2' ' A' ' 87' ' ' VAL . 1.0 OUTLIER -56.73 -27.53 59.44 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.344 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.636 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -57.83 -44.1 86.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.327 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -53.63 -20.73 5.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 0.0 109.605 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 10.3 m120 -101.58 -85.51 0.43 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.087 . . . . 0.0 109.316 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.647 ' HB2' HG11 ' A' ' 87' ' ' VAL . 0.2 OUTLIER -77.11 -179.16 5.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.355 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 82' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -170.42 101.62 0.26 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.498 1.124 . . . . 0.0 111.01 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 83' ' ' LEU . . . . . 0.709 HD23 ' H ' ' A' ' 85' ' ' LYS . 6.7 tt -147.88 165.63 30.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 0.0 109.295 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 84' ' ' ALA . . . . . 0.561 ' N ' HD23 ' A' ' 83' ' ' LEU . . . -40.65 -46.66 2.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.279 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 85' ' ' LYS . . . . . 0.709 ' H ' HD23 ' A' ' 83' ' ' LEU . 0.0 OUTLIER -171.76 60.61 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.448 1.093 . . . . 0.0 109.297 -179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 86' ' ' ALA . . . . . 0.465 ' CB ' ' HB3' ' A' ' 83' ' ' LEU . . . -90.34 -51.01 5.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.323 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.848 HG12 HD23 ' A' ' 45' ' ' LEU . 3.2 m -93.61 134.5 31.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 109.291 -179.942 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 -175.17 121.82 0.21 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.487 1.117 . . . . 0.0 110.33 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.768 HD12 ' HB3' ' A' ' 73' ' ' PHE . 26.9 mt -74.94 135.53 27.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.308 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 90' ' ' HIS . . . . . 0.718 ' O ' HG22 ' A' ' 49' ' ' VAL . 5.5 t-80 -106.13 140.5 39.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.613 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.599 ' O ' ' CD1' ' A' ' 91' ' ' PHE . 0.8 OUTLIER -90.22 133.72 34.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.557 1.16 . . . . 0.0 111.014 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 0.749 HG21 HG23 ' A' ' 48' ' ' THR . 46.3 t -140.63 156.44 23.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.554 1.158 . . . . 0.0 109.309 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 93' ' ' LYS . . . . . 0.421 ' HD3' HG11 ' A' ' 63' ' ' VAL . 0.7 OUTLIER -131.77 -56.69 0.99 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 109.297 -179.947 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 94' ' ' ASP . . . . . 0.49 ' O ' ' CB ' ' A' ' 95' ' ' LYS . 15.6 m-20 -141.82 16.06 2.13 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 109.269 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.495 ' O ' ' HB2' ' A' ' 96' ' ' ALA . 0.3 OUTLIER 86.62 -48.66 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 -180.0 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 96' ' ' ALA . . . . . 0.537 ' O ' HG22 ' A' ' 97' ' ' ILE . . . 176.04 59.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 97' ' ' ILE . . . . . 0.694 HG23 ' O ' ' A' ' 97' ' ' ILE . 0.0 OUTLIER 56.65 22.63 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.341 -179.963 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 87.3 m-20 -62.16 -13.17 24.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.33 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 23.5 t-20 -73.71 -41.89 61.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 109.29 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 100' ' ' ALA . . . . . 0.406 ' O ' ' O ' ' A' ' 97' ' ' ILE . . . -165.36 166.66 18.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 109.297 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 101' ' ' MET . . . . . 0.412 ' CG ' HG21 ' A' ' 97' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 111.046 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.432 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' GLU . . . . . 0.432 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 8.5 mt-10 -168.04 -72.43 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.297 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 22.6 mtp180 59.29 -173.92 0.1 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.155 . . . . 0.0 110.295 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 1.016 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.3 OUTLIER -48.86 -29.95 5.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.15 . . . . 0.0 109.298 179.959 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.441 ' O ' HD13 ' A' ' 14' ' ' ILE . 0.0 OUTLIER -48.88 -62.49 1.49 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 110.306 -179.948 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 21.0 t-20 -57.64 -32.38 67.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.312 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -58.92 -52.72 64.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.256 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 1.016 HD12 ' O ' ' A' ' 9' ' ' LEU . 2.9 mp -56.63 -52.84 48.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.295 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.441 HD13 ' O ' ' A' ' 10' ' ' GLU . 1.7 mp -49.91 -46.68 23.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.326 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 5.2 ttm-85 -65.87 -22.81 66.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.452 1.095 . . . . 0.0 110.254 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.653 HD23 HG12 ' A' ' 76' ' ' VAL . 4.1 tp -63.22 -63.57 1.16 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.313 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.906 HD12 ' CD1' ' A' ' 73' ' ' PHE . 2.5 mm -51.67 -33.74 15.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.318 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 19.2 t-20 -65.85 -43.46 88.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 0.0 109.287 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.68 -40.21 62.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.43 1.081 . . . . 0.0 110.291 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -77.37 -35.17 54.76 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 110.393 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.777 HG23 ' O ' ' A' ' 17' ' ' ILE . 90.1 t -71.76 -4.87 5.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 109.267 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.526 ' HA ' HD13 ' A' ' 22' ' ' ILE . 5.5 mm -46.83 -53.47 3.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.417 ' CG ' ' O ' ' A' ' 22' ' ' ILE . 70.8 m-70 -160.32 29.84 0.17 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.15 . . . . 0.0 109.625 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.604 ' O ' HG11 ' A' ' 72' ' ' VAL . 0.1 OUTLIER -125.28 47.86 2.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 110.277 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.825 ' CD1' ' HB1' ' A' ' 69' ' ' ALA . 11.1 mm -140.89 41.37 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 109.315 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 7.8 m-85 54.12 -86.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.156 . . . . 0.0 111.023 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.473 ' N ' ' O ' ' A' ' 25' ' ' ILE . 16.9 t-20 -117.45 114.66 23.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.421 ' C ' ' O ' ' A' ' 27' ' ' ASN . 0.4 OUTLIER -37.23 107.78 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 110.295 -179.99 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.576 ' O ' HG22 ' A' ' 32' ' ' THR . 0.9 OUTLIER -146.62 -68.26 0.27 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 110.375 179.986 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 30' ' ' VAL . . . . . 1.073 ' HA ' HG13 ' A' ' 62' ' ' VAL . 2.2 m -56.24 -15.06 2.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 0.66 ' HA ' HG11 ' A' ' 21' ' ' VAL . 0.0 OUTLIER -45.57 -25.65 0.48 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 0.0 109.297 179.972 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 32' ' ' THR . . . . . 0.576 HG22 ' O ' ' A' ' 29' ' ' THR . 4.9 t -77.71 -39.95 42.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 110.402 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 33' ' ' GLY . . . . . 0.486 ' N ' ' O ' ' A' ' 30' ' ' VAL . . . -36.39 131.71 0.88 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.512 1.133 . . . . 0.0 111.018 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.441 ' O ' ' N ' ' A' ' 36' ' ' THR . 0.2 OUTLIER -127.86 -6.51 5.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 0.77 . . . . 0.0 109.585 -179.969 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 1.093 HG11 HG23 ' A' ' 38' ' ' VAL . 5.8 t 69.07 -59.22 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 0.0 109.269 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 36' ' ' THR . . . . . 1.081 HG22 ' O ' ' A' ' 35' ' ' VAL . 2.8 t 69.68 -40.98 0.47 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.378 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 37' ' ' HIS . . . . . 0.629 ' HB3' ' CD1' ' A' ' 50' ' ' TYR . 10.5 t-80 -92.23 -79.26 0.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.628 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 1.093 HG23 HG11 ' A' ' 35' ' ' VAL . 0.5 OUTLIER 56.59 109.55 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 109.336 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 39' ' ' LYS . . . . . 0.401 ' HE3' ' C ' ' A' ' 40' ' ' LEU . 0.0 OUTLIER -113.32 101.16 9.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.341 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.448 HD11 ' HA ' ' A' ' 43' ' ' ASP . 1.8 tm? -65.45 94.57 0.18 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 41' ' ' SER . . . . . 0.441 ' O ' ' HB2' ' A' ' 42' ' ' ASP . 5.1 t -87.19 133.05 33.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 110.067 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.558 ' HB3' HD12 ' A' ' 45' ' ' LEU . 0.8 OUTLIER 65.96 -90.32 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 -179.978 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 43' ' ' ASP . . . . . 0.768 ' O ' HD12 ' A' ' 44' ' ' LEU . 15.1 t0 -169.1 60.78 0.05 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.53 1.143 . . . . 0.0 109.263 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.768 HD12 ' O ' ' A' ' 43' ' ' ASP . 0.3 OUTLIER 86.07 -9.38 0.74 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.559 1.162 . . . . 0.0 109.276 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.601 ' CD2' ' HB1' ' A' ' 86' ' ' ALA . 9.5 mt -61.52 -39.23 90.25 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.265 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 15.5 m80 -138.95 98.66 3.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 109.562 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' VAL . . . . . 0.595 HG12 HG13 ' A' ' 49' ' ' VAL . 2.7 t -93.45 96.04 5.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.285 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.686 ' CG2' HG21 ' A' ' 92' ' ' VAL . 97.2 m -79.32 95.42 5.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 110.39 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.641 ' HB ' HG13 ' A' ' 35' ' ' VAL . 3.0 m -93.1 120.99 43.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 50' ' ' TYR . . . . . 0.629 ' CD1' ' HB3' ' A' ' 37' ' ' HIS . 5.1 m-85 -84.48 -1.67 56.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 110.978 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.916 HD11 ' CD1' ' A' ' 66' ' ' PHE . 2.9 mt 54.02 -90.09 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 52' ' ' ASP . . . . . 0.503 ' O ' ' C ' ' A' ' 53' ' ' CYS . 7.7 t0 74.35 2.64 4.17 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.298 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.633 ' SG ' HD12 ' A' ' 59' ' ' ILE . 24.3 p 34.21 -145.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.128 . . . . 0.0 108.28 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -89.84 -40.53 12.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 111.008 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -132.35 -79.14 0.5 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.276 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 178.87 -35.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.137 . . . . 0.0 110.308 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -72.87 -1.82 18.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.259 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.484 ' O ' HG23 ' A' ' 62' ' ' VAL . 31.4 tt0 -104.79 -21.7 13.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.286 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 59' ' ' ILE . . . . . 0.757 HG13 HG23 ' A' ' 63' ' ' VAL . 0.2 OUTLIER -50.16 -53.26 12.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.302 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 60' ' ' ASP . . . . . 0.505 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.8 OUTLIER -40.02 -38.33 0.7 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.334 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 17.9 mmt180 -77.11 -49.91 14.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 110.279 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 1.073 HG13 ' HA ' ' A' ' 30' ' ' VAL . 5.9 t -64.66 -66.48 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 63' ' ' VAL . . . . . 0.89 HG13 ' HE2' ' A' ' 93' ' ' LYS . 91.0 t -42.31 -45.95 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 109.291 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -57.1 -38.21 84.41 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.51 1.131 . . . . 0.0 111.007 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 65' ' ' ALA . . . . . 0.602 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.1 -41.34 42.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.476 0.751 . . . . 0.0 109.315 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 66' ' ' PHE . . . . . 0.916 ' CD1' HD11 ' A' ' 51' ' ' LEU . 2.8 m-85 -56.06 -22.27 26.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 0.0 111.013 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -77.9 43.29 0.42 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.252 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 68' ' ' GLN . . . . . 0.477 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 11.0 pt20 176.5 -27.89 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.355 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 69' ' ' ALA . . . . . 0.825 ' HB1' ' CD1' ' A' ' 25' ' ' ILE . . . -76.05 -26.01 56.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.434 1.084 . . . . 0.0 109.254 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 22.7 ttpt -40.93 -28.22 0.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.1 . . . . 0.0 109.318 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.448 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -61.59 -60.11 8.71 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.548 1.155 . . . . 0.0 111.035 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.725 HG22 ' O ' ' A' ' 69' ' ' ALA . 26.0 m -56.79 -37.8 55.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.545 0.791 . . . . 0.0 109.297 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 73' ' ' PHE . . . . . 0.906 ' CD1' HD12 ' A' ' 17' ' ' ILE . 19.4 m-30 -60.95 -48.88 79.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 111.023 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 9.7 t -61.24 -29.62 69.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.998 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 75' ' ' ARG . . . . . 0.656 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 4.3 ttp180 -70.99 -36.41 72.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 110.248 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 76' ' ' VAL . . . . . 0.653 HG12 HD23 ' A' ' 16' ' ' LEU . 58.1 t -48.88 -63.13 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.505 1.128 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.751 HD11 HG13 ' A' ' 89' ' ' ILE . 1.0 OUTLIER -59.72 -30.39 68.78 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.132 . . . . 0.0 109.317 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.656 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -56.83 -48.28 78.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 2.5 t60 -42.15 -31.4 0.37 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.587 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 53.3 m-20 -98.51 -86.72 0.35 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.157 . . . . 0.0 109.295 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -100.01 140.3 34.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 109.322 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.683 ' O ' HD23 ' A' ' 83' ' ' LEU . 16.5 t80 -156.45 -84.37 0.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 111.016 -179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 83' ' ' LEU . . . . . 0.683 HD23 ' O ' ' A' ' 82' ' ' TYR . 0.0 OUTLIER 70.56 -56.24 0.61 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.125 . . . . 0.0 109.31 -179.995 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 84' ' ' ALA . . . . . 0.526 ' N ' ' HG ' ' A' ' 83' ' ' LEU . . . -164.12 -40.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 85' ' ' LYS . . . . . 0.695 ' O ' ' HB3' ' A' ' 86' ' ' ALA . 0.0 OUTLIER -151.77 -129.72 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.311 180.0 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 86' ' ' ALA . . . . . 0.695 ' HB3' ' O ' ' A' ' 85' ' ' LYS . . . 84.61 -47.92 0.1 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 0.0 109.353 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.48 HG12 ' O ' ' A' ' 44' ' ' LEU . 22.3 m -118.61 165.95 13.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.533 1.146 . . . . 0.0 109.267 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 88' ' ' GLN . . . . . 0.456 ' O ' ' HB ' ' A' ' 89' ' ' ILE . 7.6 tt0 175.31 -26.88 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 110.302 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.751 HG13 HD11 ' A' ' 77' ' ' LEU . 0.7 OUTLIER 74.88 138.87 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.5 1.125 . . . . 0.0 109.339 -179.969 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 90' ' ' HIS . . . . . 0.404 ' CE1' ' O ' ' A' ' 91' ' ' PHE . 58.9 t-80 -135.32 152.92 51.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.087 . . . . 0.0 109.627 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.581 ' CG ' ' HE3' ' A' ' 93' ' ' LYS . 7.1 p90 -108.75 162.9 13.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 110.973 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 0.686 HG21 ' CG2' ' A' ' 48' ' ' THR . 13.5 t -140.75 8.9 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 109.344 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 93' ' ' LYS . . . . . 0.89 ' HE2' HG13 ' A' ' 63' ' ' VAL . 0.0 OUTLIER -62.13 -13.23 24.82 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 94' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -116.5 -36.97 3.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.434 1.084 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 7.5 tptt -60.33 -23.66 64.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.331 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 96' ' ' ALA . . . . . 0.674 ' O ' HG22 ' A' ' 97' ' ' ILE . . . -80.42 0.14 34.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.278 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 97' ' ' ILE . . . . . 0.674 HG22 ' O ' ' A' ' 96' ' ' ALA . 0.0 OUTLIER 86.83 2.23 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.322 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 5.0 t70 74.39 38.29 0.53 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.507 1.13 . . . . 0.0 109.244 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 11.5 m-20 41.43 62.09 1.62 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 179.925 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -158.97 -146.79 0.15 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 109.277 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.566 1.166 . . . . 0.0 111.005 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.469 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' GLU . . . . . 0.469 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 3.3 mt-10 -170.84 72.96 0.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 110.299 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.0 ptt180 -57.65 -99.28 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 0.0 110.305 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.995 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.4 OUTLIER -43.95 -44.4 7.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.117 . . . . 0.0 109.26 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.447 ' H ' HD23 ' A' ' 9' ' ' LEU . 1.4 mm-40 -44.89 -66.25 0.42 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.28 -179.95 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 12.6 t-20 -53.37 -21.42 5.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.346 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' ASP . . . . . 0.534 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 0.5 OUTLIER -73.32 -45.84 52.97 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 1.098 . . . . 0.0 109.294 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.995 HD12 ' O ' ' A' ' 9' ' ' LEU . 3.8 mp -70.03 -41.11 79.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.334 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 2.1 mp -63.38 -54.36 33.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.343 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -66.72 -14.16 62.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.285 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 1.07 HD22 HG13 ' A' ' 76' ' ' VAL . 1.9 mt -67.12 -69.02 0.33 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.323 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.644 HD11 ' HA ' ' A' ' 73' ' ' PHE . 0.6 OUTLIER -54.7 -28.17 19.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.452 1.095 . . . . 0.0 109.293 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ASN . . . . . 0.896 ' O ' HG23 ' A' ' 22' ' ' ILE . 1.7 t30 -68.01 -69.16 0.34 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 109.278 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.416 ' O ' HG13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -42.16 -25.16 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 110.324 -179.964 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.561 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 0.5 OUTLIER -74.28 -46.4 41.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 110.369 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.698 HG22 HG13 ' A' ' 25' ' ' ILE . 59.0 t -72.0 -27.11 26.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.317 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.896 HG23 ' O ' ' A' ' 18' ' ' ASN . 0.3 OUTLIER -79.48 -42.31 22.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.45 1.094 . . . . 0.0 109.308 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.463 ' CD2' ' O ' ' A' ' 23' ' ' HIS . 0.3 OUTLIER -94.6 0.4 55.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 109.594 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.581 ' O ' ' O ' ' A' ' 21' ' ' VAL . 0.9 OUTLIER -153.15 -167.74 2.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 0.0 110.246 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.766 HG21 HG22 ' A' ' 30' ' ' VAL . 7.0 mm 65.61 6.33 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.545 1.153 . . . . 0.0 109.287 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' TYR . . . . . 0.491 ' C ' ' O ' ' A' ' 25' ' ' ILE . 30.4 m-85 30.43 53.27 0.14 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 0.0 110.987 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.425 ' C ' ' O ' ' A' ' 26' ' ' TYR . 12.1 t-20 37.82 49.61 1.14 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.128 . . . . 0.0 109.309 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.516 ' N ' ' O ' ' A' ' 25' ' ' ILE . 2.3 tt0 -59.99 -73.11 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 110.313 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.989 ' O ' HG22 ' A' ' 32' ' ' THR . 0.4 OUTLIER -166.88 -44.13 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.388 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 30' ' ' VAL . . . . . 0.982 ' HA ' HG13 ' A' ' 62' ' ' VAL . 4.8 m -42.01 -26.24 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.327 179.938 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 0.465 ' N ' ' C ' ' A' ' 29' ' ' THR . 13.1 ttpp -53.37 -18.46 2.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' THR . . . . . 0.989 HG22 ' O ' ' A' ' 29' ' ' THR . 4.2 t -85.46 -34.46 21.63 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.496 1.123 . . . . 0.0 110.386 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 33' ' ' GLY . . . . . 0.501 ' C ' ' O ' ' A' ' 32' ' ' THR . . . -29.56 -80.64 0.01 OUTLIER Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.491 1.119 . . . . 0.0 111.062 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.499 ' CB ' ' O ' ' A' ' 33' ' ' GLY . 6.1 t-160 87.76 -31.89 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 0.773 . . . . 0.0 109.602 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 1.026 HG11 HG23 ' A' ' 38' ' ' VAL . 43.9 t 67.81 -60.06 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.44 1.088 . . . . 0.0 109.295 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.962 HG22 ' O ' ' A' ' 35' ' ' VAL . 4.8 t 59.85 25.16 14.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 110.38 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' HIS . . . . . 0.453 ' O ' ' O ' ' A' ' 38' ' ' VAL . 0.1 OUTLIER -155.4 -85.9 0.05 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.559 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 1.026 HG23 HG11 ' A' ' 35' ' ' VAL . 1.2 t 60.09 131.92 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.52 1.138 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -147.0 98.96 3.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.764 ' HG ' HG23 ' A' ' 47' ' ' VAL . 0.0 OUTLIER -85.63 133.51 34.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.135 . . . . 0.0 109.34 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 41' ' ' SER . . . . . 0.441 ' O ' ' HB2' ' A' ' 42' ' ' ASP . 1.2 p -151.02 179.76 7.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.997 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.605 ' O ' HD12 ' A' ' 45' ' ' LEU . 10.5 m-20 63.47 30.32 15.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 43' ' ' ASP . . . . . 0.446 ' O ' ' C ' ' A' ' 44' ' ' LEU . 1.5 m-20 61.98 73.51 0.47 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 109.288 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.478 ' HA ' ' CD1' ' A' ' 40' ' ' LEU . 2.2 pp 37.15 51.28 1.04 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.647 HD23 ' O ' ' A' ' 86' ' ' ALA . 16.5 mt -109.01 -33.07 7.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.292 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.49 ' CE1' ' HB3' ' A' ' 45' ' ' LEU . 2.9 m80 -152.65 119.36 5.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 109.619 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 47' ' ' VAL . . . . . 0.829 HG13 HG13 ' A' ' 49' ' ' VAL . 0.4 OUTLIER -99.25 115.96 41.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.809 ' CG2' HG21 ' A' ' 92' ' ' VAL . 7.8 m -78.99 92.27 4.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 110.382 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.829 HG13 HG13 ' A' ' 47' ' ' VAL . 28.4 m -87.53 120.79 37.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.544 1.153 . . . . 0.0 109.292 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 50' ' ' TYR . . . . . 0.635 ' H ' HG13 ' A' ' 35' ' ' VAL . 6.4 m-85 -99.28 65.35 1.41 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 110.999 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.755 HD12 ' CE1' ' A' ' 91' ' ' PHE . 71.7 mt -37.41 122.76 0.93 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.412 1.07 . . . . 0.0 109.276 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 52' ' ' ASP . . . . . 0.582 ' O ' ' C ' ' A' ' 53' ' ' CYS . 34.1 t70 -120.81 -4.36 9.68 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.51 1.131 . . . . 0.0 109.275 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.987 ' HB3' HG21 ' A' ' 62' ' ' VAL . 12.8 p 26.38 -133.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 108.315 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 54' ' ' TYR . . . . . 0.562 ' O ' ' CB ' ' A' ' 55' ' ' ASN . 2.3 m-85 -88.62 43.8 1.16 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.436 1.085 . . . . 0.0 110.991 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 55' ' ' ASN . . . . . 0.562 ' CB ' ' O ' ' A' ' 54' ' ' TYR . 9.6 t-20 87.18 39.06 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 109.325 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 56' ' ' ARG . . . . . 0.441 ' HA ' ' HB ' ' A' ' 59' ' ' ILE . 0.0 OUTLIER 66.42 6.1 4.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 110.356 -179.944 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 19.2 mt-10 -82.28 -19.03 40.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.127 . . . . 0.0 110.263 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.769 ' O ' HG23 ' A' ' 62' ' ' VAL . 3.4 tt0 -121.07 6.18 10.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 110.333 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 59' ' ' ILE . . . . . 0.714 HG13 HG23 ' A' ' 63' ' ' VAL . 1.3 tp -54.1 -53.06 31.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.508 1.13 . . . . 0.0 109.325 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 60' ' ' ASP . . . . . 0.517 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.2 OUTLIER -39.4 -38.71 0.58 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.259 -179.969 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 61' ' ' ARG . . . . . 0.48 ' C ' HG21 ' A' ' 29' ' ' THR . 1.2 mmt180 -80.7 -43.03 20.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 110.345 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 0.987 HG21 ' HB3' ' A' ' 53' ' ' CYS . 15.8 t -63.63 -62.18 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.279 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 63' ' ' VAL . . . . . 0.81 HG13 ' CZ ' ' A' ' 91' ' ' PHE . 63.0 t -49.13 -45.1 17.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.547 1.154 . . . . 0.0 109.3 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -62.05 -32.79 83.51 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.519 1.137 . . . . 0.0 111.019 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 65' ' ' ALA . . . . . 0.469 ' O ' ' CG ' ' A' ' 68' ' ' GLN . . . -77.13 -42.58 37.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 0.752 . . . . 0.0 109.329 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 66' ' ' PHE . . . . . 0.743 ' CZ ' HD21 ' A' ' 51' ' ' LEU . 4.4 m-85 -58.75 -21.57 55.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 110.977 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -77.05 42.69 0.33 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.313 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 68' ' ' GLN . . . . . 0.469 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 4.9 pt20 179.06 -30.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.498 1.124 . . . . 0.0 110.275 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 69' ' ' ALA . . . . . 0.731 ' HB1' ' CD1' ' A' ' 25' ' ' ILE . . . -76.31 -19.05 58.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.267 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 70' ' ' LYS . . . . . 0.482 ' HA ' ' CD2' ' A' ' 73' ' ' PHE . 2.9 ttmt -48.45 -21.56 0.57 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.433 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -58.78 -48.69 83.89 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.488 1.117 . . . . 0.0 110.964 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.684 ' O ' HG23 ' A' ' 76' ' ' VAL . 4.6 m -76.29 -40.23 35.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.49 0.759 . . . . 0.0 109.336 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 73' ' ' PHE . . . . . 0.644 ' HA ' HD11 ' A' ' 17' ' ' ILE . 13.6 m-30 -55.72 -44.27 77.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 111.004 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 34.1 m -72.92 -29.68 63.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 110.021 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 75' ' ' ARG . . . . . 0.507 ' HA ' ' HB3' ' A' ' 78' ' ' ALA . 0.0 OUTLIER -70.78 -32.75 69.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.09 . . . . 0.0 110.304 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 76' ' ' VAL . . . . . 1.07 HG13 HD22 ' A' ' 16' ' ' LEU . 79.2 t -48.74 -60.14 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.872 HD11 HG13 ' A' ' 89' ' ' ILE . 0.5 OUTLIER -70.72 -32.95 70.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.507 ' HB3' ' HA ' ' A' ' 75' ' ' ARG . . . -45.63 -42.68 11.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 79' ' ' HIS . . . . . 0.408 ' C ' ' O ' ' A' ' 78' ' ' ALA . 0.1 OUTLIER -39.09 -30.41 0.05 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.117 . . . . 0.0 109.577 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 80' ' ' ASN . . . . . 0.448 ' N ' ' O ' ' A' ' 78' ' ' ALA . 6.8 m120 -106.23 -74.67 0.65 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.556 HD12 ' HB1' ' A' ' 86' ' ' ALA . 0.8 OUTLIER -64.94 -166.2 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.322 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.511 ' O ' ' CB ' ' A' ' 83' ' ' LEU . 25.3 t80 -166.34 166.47 16.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 110.994 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 83' ' ' LEU . . . . . 0.661 ' O ' ' HB2' ' A' ' 84' ' ' ALA . 5.6 tt 88.1 -83.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 84' ' ' ALA . . . . . 0.661 ' HB2' ' O ' ' A' ' 83' ' ' LEU . . . 164.85 -58.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 4.3 mmtp -53.21 -28.22 25.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.089 . . . . 0.0 109.287 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 86' ' ' ALA . . . . . 0.733 ' C ' HG12 ' A' ' 87' ' ' VAL . . . -64.35 -15.95 61.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.311 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.856 ' CG2' HD13 ' A' ' 77' ' ' LEU . 0.8 OUTLIER 162.66 127.78 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -180.0 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 88' ' ' GLN . . . . . 0.467 ' O ' ' O ' ' A' ' 89' ' ' ILE . 1.3 pt20 -147.89 15.84 1.08 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.296 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.872 HG13 HD11 ' A' ' 77' ' ' LEU . 7.7 mt 59.37 143.69 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.485 1.115 . . . . 0.0 109.261 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 90' ' ' HIS . . . . . 0.763 ' O ' HG22 ' A' ' 49' ' ' VAL . 10.7 t-80 -104.83 126.91 52.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.596 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.81 ' CZ ' HG13 ' A' ' 63' ' ' VAL . 1.2 t80 -97.79 121.03 39.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.553 1.158 . . . . 0.0 110.95 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 0.809 HG21 ' CG2' ' A' ' 48' ' ' THR . 5.2 t -120.99 154.08 24.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.576 1.172 . . . . 0.0 109.287 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -155.42 -45.49 0.08 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 94' ' ' ASP . . . . . . . . . . . . . 65.9 m-20 -155.65 48.09 0.51 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.569 1.168 . . . . 0.0 109.253 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.545 ' HG2' HG13 ' A' ' 92' ' ' VAL . 0.2 OUTLIER -86.95 47.81 1.55 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 109.325 179.942 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -160.54 -73.7 0.07 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 97' ' ' ILE . . . . . 0.418 HD12 ' HA ' ' A' ' 97' ' ' ILE . 3.5 tp -174.07 37.66 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.302 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 98' ' ' ASP . . . . . 0.401 ' O ' ' C ' ' A' ' 99' ' ' ASN . 19.7 t0 45.46 27.29 0.37 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.565 1.166 . . . . 0.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 99' ' ' ASN . . . . . 0.403 ' N ' ' C ' ' A' ' 97' ' ' ILE . 1.9 t-20 40.59 56.19 2.81 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.497 1.123 . . . . 0.0 109.302 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 100' ' ' ALA . . . . . 0.554 ' O ' ' CB ' ' A' ' 101' ' ' MET . . . -145.23 -71.38 0.26 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 109.326 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 101' ' ' MET . . . . . 0.554 ' CB ' ' O ' ' A' ' 100' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.455 1.097 . . . . 0.0 111.018 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.268 -0.642 . . . . 0.0 109.268 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' GLU . . . . . 0.499 ' CG ' ' N ' ' A' ' 8' ' ' ARG . 1.1 tt0 -169.77 -74.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.575 1.172 . . . . 0.0 110.268 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.499 ' N ' ' CG ' ' A' ' 7' ' ' GLU . 8.5 ptt180 41.76 -170.78 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 110.292 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.931 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.5 OUTLIER -43.91 -39.13 3.78 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 1.141 . . . . 0.0 109.274 -179.947 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.437 ' O ' HD13 ' A' ' 14' ' ' ILE . 9.8 tt0 -40.17 -71.17 0.09 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.0 110.291 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ASN . . . . . 0.457 ' CB ' ' HG3' ' A' ' 7' ' ' GLU . 1.6 t-20 -48.14 -38.14 17.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.424 1.077 . . . . 0.0 109.285 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' ASP . . . . . 0.46 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 2.4 t70 -53.95 -63.9 1.0 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.275 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.931 HD12 ' O ' ' A' ' 9' ' ' LEU . 3.3 mp -46.38 -37.69 3.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.318 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.437 HD13 ' O ' ' A' ' 10' ' ' GLU . 1.5 mp -63.82 -40.1 87.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 109.255 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.438 ' N ' ' O ' ' A' ' 12' ' ' ASP . 0.5 OUTLIER -69.14 -23.3 63.94 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.523 1.14 . . . . 0.0 110.299 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.483 HD12 ' CG1' ' A' ' 76' ' ' VAL . 1.1 mm? -66.46 -69.64 0.29 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 109.267 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.594 HD11 ' HA ' ' A' ' 73' ' ' PHE . 3.5 mm -55.26 -21.86 9.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.297 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -74.35 -45.22 48.52 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.445 1.09 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.57 -27.79 58.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.284 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.655 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.6 OUTLIER -72.31 -65.59 0.76 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 110.428 179.968 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.655 ' N ' HG22 ' A' ' 20' ' ' THR . 11.2 t -54.68 -20.53 5.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.266 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.526 ' HA ' HD13 ' A' ' 22' ' ' ILE . 0.4 OUTLIER -54.79 -40.44 52.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 109.322 179.97 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 26.7 t60 -141.42 30.76 1.72 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.549 1.155 . . . . 0.0 109.569 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.847 ' HG2' HG11 ' A' ' 72' ' ' VAL . 0.3 OUTLIER -145.95 179.27 7.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 110.256 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.705 HD11 HG21 ' A' ' 72' ' ' VAL . 16.7 mm 68.51 8.43 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.44 1.088 . . . . 0.0 109.261 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER 43.54 42.27 3.9 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.483 1.114 . . . . 0.0 111.026 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 13.2 t-20 41.58 42.47 2.01 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -54.24 -73.22 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.118 . . . . 0.0 110.295 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.949 ' O ' HG22 ' A' ' 32' ' ' THR . 0.4 OUTLIER -158.16 -46.04 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.389 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 30' ' ' VAL . . . . . 1.023 ' HA ' HG13 ' A' ' 62' ' ' VAL . 5.9 m -39.1 -28.25 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 109.287 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 0.487 ' N ' ' O ' ' A' ' 29' ' ' THR . 0.9 OUTLIER -45.7 -25.28 0.46 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 109.28 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 32' ' ' THR . . . . . 0.949 HG22 ' O ' ' A' ' 29' ' ' THR . 3.2 t -89.77 -33.62 16.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.417 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 33' ' ' GLY . . . . . 0.6 ' HA3' HG11 ' A' ' 62' ' ' VAL . . . -48.31 150.55 3.19 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.514 1.134 . . . . 0.0 111.002 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.436 ' O ' ' C ' ' A' ' 35' ' ' VAL . 1.5 m-70 -162.41 91.31 0.76 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 0.783 . . . . 0.0 109.59 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.877 ' O ' HG22 ' A' ' 36' ' ' THR . 5.6 t -36.78 -62.52 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.294 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.877 HG22 ' O ' ' A' ' 35' ' ' VAL . 0.8 OUTLIER 75.51 -3.22 2.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.102 . . . . 0.0 110.366 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 37' ' ' HIS . . . . . 0.783 ' CE1' ' O ' ' A' ' 35' ' ' VAL . 0.1 OUTLIER -145.37 -88.06 0.11 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.614 179.951 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.693 HG23 HG11 ' A' ' 35' ' ' VAL . 0.4 OUTLIER 74.66 150.48 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.268 179.956 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 39' ' ' LYS . . . . . 0.444 ' O ' ' CE ' ' A' ' 39' ' ' LYS . 3.0 ttpt -129.19 102.4 6.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.5 HD21 ' HA ' ' A' ' 44' ' ' LEU . 1.0 OUTLIER -74.52 142.53 44.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.138 . . . . 0.0 109.297 179.971 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 41' ' ' SER . . . . . 0.443 ' N ' HD13 ' A' ' 40' ' ' LEU . 40.2 t -163.82 145.13 8.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 110.009 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.49 ' HB2' ' CB ' ' A' ' 45' ' ' LEU . 0.7 OUTLIER 71.46 5.13 5.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.322 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 43' ' ' ASP . . . . . 0.571 ' O ' HD12 ' A' ' 44' ' ' LEU . 8.4 t70 73.57 62.11 0.09 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 0.0 109.326 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.571 HD12 ' O ' ' A' ' 43' ' ' ASP . 0.4 OUTLIER 86.9 -40.59 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.089 . . . . 0.0 109.319 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.508 HD23 ' O ' ' A' ' 86' ' ' ALA . 0.6 OUTLIER -36.94 -33.37 0.05 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 109.293 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.46 ' N ' ' O ' ' A' ' 44' ' ' LEU . 3.0 m80 -130.57 112.63 13.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 109.632 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 47' ' ' VAL . . . . . 0.744 HG12 HG13 ' A' ' 49' ' ' VAL . 75.8 t -116.71 92.71 2.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 48' ' ' THR . . . . . 1.106 HG23 HG21 ' A' ' 92' ' ' VAL . 3.5 m -79.1 91.64 4.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.117 . . . . 0.0 110.423 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.799 HG22 ' O ' ' A' ' 90' ' ' HIS . 34.4 m -90.49 102.71 13.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 50' ' ' TYR . . . . . 0.604 ' CD2' HG11 ' A' ' 92' ' ' VAL . 58.4 m-85 -69.86 -29.75 67.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.125 . . . . 0.0 110.956 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.698 HD11 ' CZ ' ' A' ' 66' ' ' PHE . 19.2 mt 54.77 101.92 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 109.322 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 52' ' ' ASP . . . . . 0.568 ' O ' ' C ' ' A' ' 53' ' ' CYS . 27.4 t70 -104.84 1.19 28.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 109.307 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.867 ' HB2' HD12 ' A' ' 59' ' ' ILE . 3.8 t 29.29 -138.58 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.109 . . . . 0.0 108.291 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -72.6 -41.2 65.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 110.98 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 21.8 m120 -155.03 -66.06 0.13 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.341 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 179.0 -34.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.536 1.148 . . . . 0.0 110.281 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 7.6 pt-20 -61.68 -11.63 12.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 110.304 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.962 ' O ' HG23 ' A' ' 62' ' ' VAL . 2.1 tm0? -107.45 -15.2 14.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.539 1.149 . . . . 0.0 110.27 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 59' ' ' ILE . . . . . 0.867 HD12 ' HB2' ' A' ' 53' ' ' CYS . 0.9 OUTLIER -59.81 -53.69 44.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.558 1.161 . . . . 0.0 109.329 -179.983 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 60' ' ' ASP . . . . . 0.484 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 32.8 t70 -40.95 -38.22 0.93 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 61' ' ' ARG . . . . . 0.405 ' C ' HG21 ' A' ' 29' ' ' THR . 11.3 mtp180 -79.75 -40.13 29.49 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.344 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 1.023 HG13 ' HA ' ' A' ' 30' ' ' VAL . 20.5 t -65.1 -64.52 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.248 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 63' ' ' VAL . . . . . . . . . . . . . 85.3 t -48.1 -45.24 12.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.279 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -59.42 -34.79 82.5 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.488 1.118 . . . . 0.0 111.015 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 65' ' ' ALA . . . . . 0.408 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.17 -40.15 46.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 0.773 . . . . 0.0 109.315 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 66' ' ' PHE . . . . . 0.698 ' CZ ' HD11 ' A' ' 51' ' ' LEU . 3.5 m-85 -56.23 -22.96 32.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 110.997 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.5 t-20 -67.16 -40.34 86.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 28.6 mt-30 -77.02 -11.74 59.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 110.304 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 69' ' ' ALA . . . . . 0.778 ' O ' ' N ' ' A' ' 71' ' ' GLY . . . -76.22 -73.28 0.28 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.288 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 70' ' ' LYS . . . . . 0.617 ' O ' ' N ' ' A' ' 73' ' ' PHE . 5.0 mtmm 33.82 -82.13 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.778 ' N ' ' O ' ' A' ' 69' ' ' ALA . . . -23.86 -64.88 0.04 OUTLIER Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.511 1.132 . . . . 0.0 110.99 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.847 HG11 ' HG2' ' A' ' 24' ' ' GLU . 5.4 m -70.52 -39.75 76.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.462 0.742 . . . . 0.0 109.335 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 73' ' ' PHE . . . . . 0.796 ' CD1' HG23 ' A' ' 72' ' ' VAL . 5.3 m-30 -80.16 38.18 0.4 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 110.973 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 16.3 t -163.98 -37.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.105 . . . . 0.0 110.013 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 75' ' ' ARG . . . . . 0.511 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 0.3 OUTLIER -74.36 -25.19 59.36 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.107 . . . . 0.0 110.299 -179.996 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 76' ' ' VAL . . . . . 0.831 HG23 ' O ' ' A' ' 72' ' ' VAL . 59.7 t -55.58 -54.06 29.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.325 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.608 ' HB2' HG21 ' A' ' 87' ' ' VAL . 1.1 mp -71.26 -31.54 67.64 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.485 1.116 . . . . 0.0 109.351 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.511 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -45.88 -42.16 12.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 109.309 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 79' ' ' HIS . . . . . 0.407 ' C ' ' O ' ' A' ' 78' ' ' ALA . 3.1 t60 -39.2 -30.21 0.05 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 109.583 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 80' ' ' ASN . . . . . 0.448 ' N ' ' O ' ' A' ' 78' ' ' ALA . 6.7 m120 -112.73 -72.31 0.71 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 32.2 mt -102.4 115.33 30.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.567 1.167 . . . . 0.0 109.252 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.529 ' O ' ' CB ' ' A' ' 83' ' ' LEU . 46.5 p90 -113.86 163.6 14.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 111.034 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 83' ' ' LEU . . . . . 0.754 HD23 ' H ' ' A' ' 84' ' ' ALA . 1.0 OUTLIER 90.9 145.59 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.289 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 84' ' ' ALA . . . . . 0.754 ' H ' HD23 ' A' ' 83' ' ' LEU . . . -38.66 -60.83 0.78 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 5.7 mtmt -71.12 58.21 0.23 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.267 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 86' ' ' ALA . . . . . 0.64 ' HB3' ' O ' ' A' ' 83' ' ' LEU . . . -159.95 -57.74 0.06 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.608 HG21 ' HB2' ' A' ' 77' ' ' LEU . 27.9 m -159.49 -173.54 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.307 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 88' ' ' GLN . . . . . 0.527 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 0.0 OUTLIER 158.53 -21.74 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.543 1.152 . . . . 0.0 110.359 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.433 ' CD1' HD11 ' A' ' 17' ' ' ILE . 2.0 mt 70.19 126.16 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 90' ' ' HIS . . . . . 0.799 ' O ' HG22 ' A' ' 49' ' ' VAL . 7.9 t-80 -98.04 142.93 29.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.613 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.592 ' O ' ' CD1' ' A' ' 91' ' ' PHE . 0.4 OUTLIER -103.06 130.97 50.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 111.006 179.993 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 1.106 HG21 HG23 ' A' ' 48' ' ' THR . 28.3 t -132.86 163.96 36.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.544 1.153 . . . . 0.0 109.328 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 93' ' ' LYS . . . . . 0.465 ' N ' ' CG1' ' A' ' 92' ' ' VAL . 0.0 OUTLIER -160.07 -53.2 0.05 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 109.28 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 94' ' ' ASP . . . . . 0.404 ' O ' ' C ' ' A' ' 95' ' ' LYS . 19.7 t0 -113.4 -12.95 12.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.286 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 94' ' ' ASP . 0.6 OUTLIER 39.73 52.39 2.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 179.967 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -156.28 -82.91 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.1 pt -85.58 47.71 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.293 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 4.9 t70 -78.08 -0.25 27.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.258 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 6.1 t30 -150.34 58.47 0.95 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.295 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 100' ' ' ALA . . . . . 0.561 ' O ' ' CB ' ' A' ' 101' ' ' MET . . . -156.16 -93.76 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 101' ' ' MET . . . . . 0.561 ' CB ' ' O ' ' A' ' 100' ' ' ALA . 4.4 ttm . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 110.982 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 8' ' ' ARG . 69.4 mttt . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' GLU . . . . . 0.492 ' O ' ' CB ' ' A' ' 10' ' ' GLU . 4.0 mt-10 -68.94 60.12 0.1 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.115 . . . . 0.0 110.282 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.445 ' N ' ' O ' ' A' ' 6' ' ' LYS . 0.1 OUTLIER 41.36 -146.4 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.555 1.16 . . . . 0.0 110.316 179.958 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.438 ' O ' ' N ' ' A' ' 12' ' ' ASP . 0.4 OUTLIER -42.62 -41.47 3.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.29 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.739 ' HA ' HD12 ' A' ' 13' ' ' ILE . 0.0 OUTLIER -43.46 -57.02 3.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.264 -179.962 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ASN . . . . . 0.414 ' HB2' ' N ' ' A' ' 7' ' ' GLU . 2.8 t30 -56.89 -32.14 65.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.137 . . . . 0.0 109.278 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' ASP . . . . . 0.438 ' N ' ' O ' ' A' ' 9' ' ' LEU . 3.3 t0 -63.72 -45.58 89.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.739 HD12 ' HA ' ' A' ' 10' ' ' GLU . 3.2 mt -62.6 -47.45 92.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.481 HD11 ' CG1' ' A' ' 38' ' ' VAL . 2.0 mp -57.75 -42.66 82.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 109.273 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.13 -16.75 62.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 110.302 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.666 HD12 ' CG1' ' A' ' 76' ' ' VAL . 0.1 OUTLIER -68.85 -65.09 0.75 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 0.0 109.294 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.895 HD11 ' HA ' ' A' ' 73' ' ' PHE . 1.3 mm -57.9 -24.9 24.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -74.35 -42.47 59.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 109.289 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.48 -23.18 66.78 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 110.315 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.52 HG21 ' HB ' ' A' ' 72' ' ' VAL . 0.7 OUTLIER -77.27 -55.13 5.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 110.38 -179.983 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.897 HG11 ' HA ' ' A' ' 31' ' ' LYS . 58.7 t -68.42 -5.78 4.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.263 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.485 HD13 ' HA ' ' A' ' 22' ' ' ILE . 0.5 OUTLIER -66.48 -51.76 53.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.112 . . . . 0.0 109.298 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -141.39 45.96 1.72 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 109.561 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.507 ' CB ' ' O ' ' A' ' 20' ' ' THR . 0.2 OUTLIER -148.55 -40.7 0.16 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 110.301 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.979 HD11 ' CG2' ' A' ' 72' ' ' VAL . 1.1 mm -109.32 3.17 9.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' TYR . . . . . 0.433 ' C ' ' O ' ' A' ' 25' ' ' ILE . 0.6 OUTLIER -35.41 -53.05 0.65 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 0.0 111.027 179.991 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -95.27 80.81 3.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.105 . . . . 0.0 109.309 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.764 ' HB2' HG22 ' A' ' 25' ' ' ILE . 2.5 mt-10 -157.66 -102.08 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 110.305 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' THR . . . . . 1.024 ' O ' HG22 ' A' ' 32' ' ' THR . 0.4 OUTLIER -174.53 -52.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 110.423 -179.959 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 30' ' ' VAL . . . . . 1.031 ' HA ' HG13 ' A' ' 62' ' ' VAL . 17.8 m -40.8 -28.34 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 109.242 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 0.897 ' HA ' HG11 ' A' ' 21' ' ' VAL . 0.1 OUTLIER -48.77 -22.45 0.81 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.537 1.148 . . . . 0.0 109.322 -179.961 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 32' ' ' THR . . . . . 1.024 HG22 ' O ' ' A' ' 29' ' ' THR . 4.3 t -90.71 -29.27 17.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.394 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 33' ' ' GLY . . . . . 0.481 ' N ' ' O ' ' A' ' 30' ' ' VAL . . . -36.74 -84.62 0.01 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.503 1.127 . . . . 0.0 110.995 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.437 ' CD2' ' O ' ' A' ' 31' ' ' LYS . 56.6 m-70 66.86 102.98 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 0.772 . . . . 0.0 109.568 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.983 HG11 ' HB ' ' A' ' 38' ' ' VAL . 42.0 t -71.04 147.8 10.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -103.25 -29.72 11.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 110.437 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 37' ' ' HIS . . . . . . . . . . . . . 8.3 t-160 -163.05 78.45 0.45 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.525 1.141 . . . . 0.0 109.576 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.983 ' HB ' HG11 ' A' ' 35' ' ' VAL . 2.6 p -73.27 128.63 36.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.563 1.164 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 39' ' ' LYS . . . . . 0.422 ' HE3' ' N ' ' A' ' 40' ' ' LEU . 0.0 OUTLIER -93.16 94.92 9.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 0.0 109.333 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 1.03 HD23 ' CG2' ' A' ' 47' ' ' VAL . 1.4 tm? -109.25 137.63 46.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 41' ' ' SER . . . . . 0.65 ' N ' HD13 ' A' ' 40' ' ' LEU . 4.3 p -162.51 178.94 8.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 110.027 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.706 ' O ' HD12 ' A' ' 45' ' ' LEU . 22.1 t0 65.41 64.67 0.59 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.308 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 43' ' ' ASP . . . . . 0.567 ' O ' HD12 ' A' ' 44' ' ' LEU . 4.7 m-20 46.4 56.09 6.73 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.861 ' HA ' HD21 ' A' ' 40' ' ' LEU . 0.5 OUTLIER 38.89 58.03 1.81 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 -179.964 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.76 HD22 ' HA ' ' A' ' 86' ' ' ALA . 25.2 mt -108.34 -44.65 4.07 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.467 1.104 . . . . 0.0 109.351 179.939 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.491 ' O ' HD22 ' A' ' 40' ' ' LEU . 10.2 m-70 -112.57 111.88 23.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.625 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 47' ' ' VAL . . . . . 1.03 ' CG2' HD23 ' A' ' 40' ' ' LEU . 38.6 t -106.77 97.79 6.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.521 1.138 . . . . 0.0 109.322 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.801 HG23 HG21 ' A' ' 92' ' ' VAL . 41.3 m -80.84 88.65 5.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 110.384 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.48 HG22 ' HA ' ' A' ' 91' ' ' PHE . 17.2 m -78.35 131.51 34.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 50' ' ' TYR . . . . . 0.412 ' O ' ' O ' ' A' ' 51' ' ' LEU . 3.9 m-30 -86.71 -27.68 23.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 111.022 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.619 ' O ' HD11 ' A' ' 59' ' ' ILE . 15.8 mt 57.04 109.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 52' ' ' ASP . . . . . 0.406 ' O ' ' O ' ' A' ' 33' ' ' GLY . 0.2 OUTLIER -130.78 76.78 1.75 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 109.295 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.755 ' HB3' HG21 ' A' ' 62' ' ' VAL . 6.6 p -70.64 -120.09 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 0.0 108.27 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 54' ' ' TYR . . . . . 0.437 ' O ' ' CB ' ' A' ' 55' ' ' ASN . 4.4 m-85 -83.23 43.62 0.89 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 111.012 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 55' ' ' ASN . . . . . 0.437 ' CB ' ' O ' ' A' ' 54' ' ' TYR . 4.3 t30 77.76 44.51 0.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.248 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 56' ' ' ARG . . . . . 0.444 ' HG2' HD13 ' A' ' 59' ' ' ILE . 3.0 mmm180 64.78 7.75 4.08 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.147 . . . . 0.0 110.308 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 34.2 mt-10 -81.86 -12.17 58.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 110.317 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.614 ' O ' HG23 ' A' ' 62' ' ' VAL . 0.4 OUTLIER -130.8 6.88 4.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 110.299 -179.983 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 59' ' ' ILE . . . . . 0.619 HD11 ' O ' ' A' ' 51' ' ' LEU . 0.3 OUTLIER -52.02 -53.25 18.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 109.331 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 60' ' ' ASP . . . . . 0.505 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.6 OUTLIER -39.82 -38.2 0.64 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.312 179.974 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 61' ' ' ARG . . . . . 0.412 ' C ' HG21 ' A' ' 29' ' ' THR . 5.4 mmt85 -79.66 -45.91 18.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 110.299 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 1.031 HG13 ' HA ' ' A' ' 30' ' ' VAL . 17.0 t -61.63 -64.9 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.307 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 63' ' ' VAL . . . . . 0.481 HG21 ' CE ' ' A' ' 93' ' ' LYS . 69.9 t -48.55 -44.73 14.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.344 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -62.57 -28.66 71.71 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.456 1.097 . . . . 0.0 111.018 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 65' ' ' ALA . . . . . 0.583 ' HB3' HG13 ' A' ' 30' ' ' VAL . . . -76.94 -45.15 28.8 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.542 0.789 . . . . 0.0 109.283 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 66' ' ' PHE . . . . . 0.63 ' CE1' ' HB ' ' A' ' 30' ' ' VAL . 11.6 m-85 -56.81 -24.34 50.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 111.007 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.4 m120 -76.15 41.52 0.23 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.326 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 68' ' ' GLN . . . . . 0.501 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 7.4 pt20 -179.12 -29.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.565 1.165 . . . . 0.0 110.293 -179.949 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 69' ' ' ALA . . . . . 0.635 ' HB3' ' CE2' ' A' ' 73' ' ' PHE . . . -76.26 -16.85 59.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 70' ' ' LYS . . . . . 0.54 ' C ' ' O ' ' A' ' 69' ' ' ALA . 3.6 mtmp? -29.6 -47.0 0.06 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.55 ' O ' ' HB2' ' A' ' 75' ' ' ARG . . . -29.08 -54.99 0.16 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.549 1.156 . . . . 0.0 111.023 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.979 ' CG2' HD11 ' A' ' 25' ' ' ILE . 4.5 m -81.28 -40.55 18.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.541 0.789 . . . . 0.0 109.277 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 73' ' ' PHE . . . . . 0.944 ' CD1' HG23 ' A' ' 72' ' ' VAL . 2.2 m-30 -79.85 40.23 0.45 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 111.005 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 1.6 p -164.16 -38.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 0.0 110.005 -179.934 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 75' ' ' ARG . . . . . 0.55 ' HB2' ' O ' ' A' ' 71' ' ' GLY . 0.0 OUTLIER -76.43 -22.73 54.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 110.312 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 76' ' ' VAL . . . . . 0.911 HG23 ' O ' ' A' ' 72' ' ' VAL . 75.8 t -58.09 -60.11 2.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 109.281 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.461 ' HB2' ' CG2' ' A' ' 87' ' ' VAL . 0.3 OUTLIER -71.35 -24.62 62.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 109.278 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.443 ' CB ' ' HA ' ' A' ' 75' ' ' ARG . . . -51.92 -55.43 20.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 109.313 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 2.7 t60 -51.08 -21.6 1.96 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.635 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 12.4 t-20 -84.04 -60.54 2.07 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.512 1.132 . . . . 0.0 109.293 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.535 ' O ' ' CB ' ' A' ' 82' ' ' TYR . 4.1 mm? -108.04 -55.46 2.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.535 ' CB ' ' O ' ' A' ' 81' ' ' LEU . 0.1 OUTLIER 75.66 -155.27 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 110.983 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 83' ' ' LEU . . . . . 1.027 HD22 ' N ' ' A' ' 84' ' ' ALA . 0.0 OUTLIER 62.11 143.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 -179.963 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 84' ' ' ALA . . . . . 1.027 ' N ' HD22 ' A' ' 83' ' ' LEU . . . -26.99 -94.11 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 85' ' ' LYS . . . . . 0.933 ' HG3' HD11 ' A' ' 83' ' ' LEU . 0.0 OUTLIER -54.63 -170.7 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.328 179.949 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 86' ' ' ALA . . . . . 0.792 ' C ' HG13 ' A' ' 87' ' ' VAL . . . 64.47 105.78 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.792 HG13 ' C ' ' A' ' 86' ' ' ALA . 0.8 OUTLIER 70.58 157.3 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.43 1.081 . . . . 0.0 109.312 -179.981 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 88' ' ' GLN . . . . . 0.536 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 18.8 tt0 157.46 -21.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.13 . . . . 0.0 110.274 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.412 ' CD1' HD11 ' A' ' 77' ' ' LEU . 15.7 mt 67.0 128.11 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.269 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 90' ' ' HIS . . . . . 0.446 ' CD2' ' O ' ' A' ' 91' ' ' PHE . 83.6 t60 -133.11 147.33 52.13 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.473 1.108 . . . . 0.0 109.604 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.492 ' O ' HG23 ' A' ' 92' ' ' VAL . 7.1 p90 -91.0 169.01 11.24 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 110.975 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 0.801 HG21 HG23 ' A' ' 48' ' ' THR . 2.1 t -154.9 -77.64 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.293 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 93' ' ' LYS . . . . . 0.721 ' N ' HG12 ' A' ' 92' ' ' VAL . 18.2 mtmm 84.49 -41.79 0.07 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.292 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 94' ' ' ASP . . . . . 0.431 ' O ' ' C ' ' A' ' 95' ' ' LYS . 0.4 OUTLIER -150.46 -44.17 0.12 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.115 . . . . 0.0 109.297 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.795 ' HB2' HG13 ' A' ' 92' ' ' VAL . 5.1 tmtt? 37.73 41.73 0.34 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.442 1.089 . . . . 0.0 109.293 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -80.96 -68.3 0.7 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.551 1.157 . . . . 0.0 109.28 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 10.1 pt -85.41 -35.71 10.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.28 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 29.5 t70 42.16 42.04 2.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 0.0 109.313 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 3.8 m-80 -138.95 -86.56 0.24 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 109.29 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -134.11 -97.82 0.27 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.294 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 17.4 ptt? . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 0.0 110.98 -179.994 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.46 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' GLU . . . . . 0.578 ' O ' ' N ' ' A' ' 9' ' ' LEU . 4.6 mt-10 -169.74 -99.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.26 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.486 ' HD2' ' N ' ' A' ' 9' ' ' LEU . 3.7 tmm_? 33.09 -90.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 110.295 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.578 ' N ' ' O ' ' A' ' 7' ' ' GLU . 1.3 tp -58.03 -55.69 31.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.1 . . . . 0.0 109.242 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.997 ' HA ' HD12 ' A' ' 13' ' ' ILE . 7.8 tt0 -52.77 -38.73 61.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 110.309 -179.926 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -57.36 -40.82 78.89 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 109.284 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -68.84 -37.05 78.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.997 HD12 ' HA ' ' A' ' 10' ' ' GLU . 32.5 mt -61.44 -52.01 66.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.451 1.094 . . . . 0.0 109.334 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.575 HD11 HG11 ' A' ' 38' ' ' VAL . 1.8 mp -53.5 -53.83 22.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.109 . . . . 0.0 109.287 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 3.6 ttm-85 -64.35 -14.36 55.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.1 . . . . 0.0 110.31 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.57 ' CD1' HG13 ' A' ' 76' ' ' VAL . 0.1 OUTLIER -68.76 -59.53 3.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 109.27 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.674 HD11 HD12 ' A' ' 89' ' ' ILE . 1.1 mm -56.53 -34.32 41.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 109.272 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 1.5 m-20 -66.84 -50.16 63.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.577 ' O ' HD12 ' A' ' 22' ' ' ILE . 0.1 OUTLIER -61.25 -15.56 36.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.684 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.5 OUTLIER -75.62 -66.66 0.75 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.158 . . . . 0.0 110.382 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.711 ' O ' ' C ' ' A' ' 22' ' ' ILE . 16.2 t -41.37 -47.95 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.711 ' C ' ' O ' ' A' ' 21' ' ' VAL . 20.2 mt 3.81 -82.24 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.555 1.159 . . . . 0.0 109.281 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.565 ' CG ' ' O ' ' A' ' 23' ' ' HIS . 0.0 OUTLIER -141.73 19.29 2.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.607 179.983 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.461 ' OE1' HG11 ' A' ' 72' ' ' VAL . 0.0 OUTLIER -93.85 -31.3 14.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 110.282 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.852 HG21 HG22 ' A' ' 30' ' ' VAL . 9.8 mm -88.86 11.99 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 109.276 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' TYR . . . . . 0.449 ' C ' ' N ' ' A' ' 28' ' ' GLU . 0.1 OUTLIER 45.83 46.5 11.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 110.988 -179.964 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 26' ' ' TYR . 42.0 m-20 40.12 29.88 0.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.092 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.455 ' HB3' HG22 ' A' ' 25' ' ' ILE . 29.3 tp10 -43.55 -76.81 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.281 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.527 ' O ' ' N ' ' A' ' 31' ' ' LYS . 0.4 OUTLIER -162.06 -46.04 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 110.398 -179.995 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 30' ' ' VAL . . . . . 0.979 ' HA ' HG13 ' A' ' 62' ' ' VAL . 3.3 m -40.17 -24.8 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.276 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 0.527 ' N ' ' O ' ' A' ' 29' ' ' THR . 4.4 tmtm? -67.16 40.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.113 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' THR . . . . . 0.62 ' H ' ' C ' ' A' ' 30' ' ' VAL . 12.8 t -150.4 -36.82 0.15 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 0.0 110.42 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 33' ' ' GLY . . . . . 0.478 ' HA3' HD22 ' A' ' 51' ' ' LEU . . . -36.61 -73.81 0.11 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.514 1.133 . . . . 0.0 110.995 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.424 ' HB2' ' O ' ' A' ' 33' ' ' GLY . 41.8 m80 68.05 91.21 0.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 0.763 . . . . 0.0 109.59 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.903 HG11 HG23 ' A' ' 38' ' ' VAL . 59.4 t -66.64 151.16 10.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 109.273 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 2.8 p -134.55 25.43 3.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 110.397 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 37' ' ' HIS . . . . . 0.679 ' H ' HG12 ' A' ' 35' ' ' VAL . 0.1 OUTLIER -156.96 -73.31 0.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.429 1.081 . . . . 0.0 109.582 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.903 HG23 HG11 ' A' ' 35' ' ' VAL . 0.9 OUTLIER 59.83 116.34 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.303 -179.946 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -131.33 122.76 26.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.979 HD12 ' HA ' ' A' ' 44' ' ' LEU . 2.3 mm? -93.86 154.12 17.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 109.308 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.4 m -153.99 142.73 20.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 110.037 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.538 ' O ' HD12 ' A' ' 45' ' ' LEU . 3.5 t0 63.07 85.32 0.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 43' ' ' ASP . . . . . 0.789 ' O ' HD12 ' A' ' 44' ' ' LEU . 2.9 t0 38.4 55.55 1.81 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 109.267 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.979 ' HA ' HD12 ' A' ' 40' ' ' LEU . 0.2 OUTLIER 36.71 44.91 0.37 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.934 HD23 HG12 ' A' ' 87' ' ' VAL . 12.7 mt -86.21 -33.2 20.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.414 1.071 . . . . 0.0 109.341 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.863 ' O ' HD13 ' A' ' 40' ' ' LEU . 16.0 m-70 -119.3 124.95 47.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.575 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 47' ' ' VAL . . . . . 0.854 ' HB ' HG23 ' A' ' 89' ' ' ILE . 92.5 t -101.66 100.57 10.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.276 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 48' ' ' THR . . . . . 1.046 HG23 HG21 ' A' ' 92' ' ' VAL . 99.9 m -79.49 87.53 5.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 110.383 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.654 HG13 HG12 ' A' ' 47' ' ' VAL . 27.8 m -83.03 126.1 40.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 109.253 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 50' ' ' TYR . . . . . 0.589 ' CD2' ' HA ' ' A' ' 94' ' ' ASP . 4.1 m-85 -93.4 59.25 2.94 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.467 1.104 . . . . 0.0 110.995 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.603 HD21 ' CZ ' ' A' ' 66' ' ' PHE . 28.8 mt -37.26 125.12 0.99 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.33 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 52' ' ' ASP . . . . . 0.662 ' O ' ' C ' ' A' ' 53' ' ' CYS . 2.8 t0 -120.53 -5.49 9.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.12 . . . . 0.0 109.345 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.662 ' C ' ' O ' ' A' ' 52' ' ' ASP . 33.8 t 18.39 -103.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 108.299 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 54' ' ' TYR . . . . . 0.478 ' O ' ' HB2' ' A' ' 55' ' ' ASN . 5.0 m-85 -138.34 76.46 1.58 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 110.95 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 55' ' ' ASN . . . . . 0.502 ' CB ' ' HG3' ' A' ' 57' ' ' GLU . 1.8 m120 67.85 39.26 2.65 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 56' ' ' ARG . . . . . 0.571 ' HA ' ' HB ' ' A' ' 59' ' ' ILE . 0.0 OUTLIER 44.4 25.17 0.11 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 110.273 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.502 ' HG3' ' CB ' ' A' ' 55' ' ' ASN . 16.4 mt-10 -82.69 -22.98 34.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.468 1.105 . . . . 0.0 110.29 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.455 ' O ' ' N ' ' A' ' 61' ' ' ARG . 1.5 tp60 -122.05 -6.38 8.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.54 1.15 . . . . 0.0 110.34 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 59' ' ' ILE . . . . . 0.571 ' HB ' ' HA ' ' A' ' 56' ' ' ARG . 0.7 OUTLIER -42.01 -50.83 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.455 1.097 . . . . 0.0 109.297 -179.999 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 60' ' ' ASP . . . . . 0.447 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 78.3 m-20 -40.25 -37.36 0.63 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.149 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 61' ' ' ARG . . . . . 0.455 ' N ' ' O ' ' A' ' 58' ' ' GLN . 0.1 OUTLIER -80.78 -43.65 19.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 110.288 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 0.979 HG13 ' HA ' ' A' ' 30' ' ' VAL . 19.8 t -61.84 -61.89 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.34 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 63' ' ' VAL . . . . . 0.514 HG13 ' CG ' ' A' ' 91' ' ' PHE . 36.7 t -52.49 -42.32 38.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -61.15 -38.89 96.35 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.509 1.13 . . . . 0.0 110.974 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -75.42 -37.98 60.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 0.785 . . . . 0.0 109.296 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 66' ' ' PHE . . . . . 0.672 ' CE1' ' HB ' ' A' ' 30' ' ' VAL . 1.6 m-85 -56.04 -26.41 48.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 111.055 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 47.2 t-20 -63.35 -53.43 52.7 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 18.5 mt-30 -76.8 -0.86 25.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 110.296 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 69' ' ' ALA . . . . . 0.656 ' HB1' ' CD1' ' A' ' 25' ' ' ILE . . . -113.57 2.84 15.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 0.0 109.3 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 70' ' ' LYS . . . . . 0.417 ' O ' ' CB ' ' A' ' 74' ' ' SER . 24.7 mttt -61.8 -11.79 14.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.281 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -71.63 -61.29 3.91 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.539 1.149 . . . . 0.0 110.988 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.59 HG21 HD11 ' A' ' 25' ' ' ILE . 1.0 OUTLIER -59.21 -43.56 89.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 0.763 . . . . 0.0 109.259 -179.963 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 73' ' ' PHE . . . . . 0.95 ' HB3' HD12 ' A' ' 89' ' ' ILE . 14.3 m-30 -62.18 -48.85 78.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.125 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 74' ' ' SER . . . . . 0.417 ' CB ' ' O ' ' A' ' 70' ' ' LYS . 84.4 p -62.29 -32.08 72.76 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 109.968 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 75' ' ' ARG . . . . . 0.606 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 0.5 OUTLIER -62.77 -36.05 81.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.567 1.167 . . . . 0.0 110.304 -179.988 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 76' ' ' VAL . . . . . 0.57 HG13 ' CD1' ' A' ' 16' ' ' LEU . 57.6 t -49.85 -55.12 5.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.275 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.717 HD21 ' CG2' ' A' ' 47' ' ' VAL . 0.2 OUTLIER -68.62 -20.88 64.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.342 179.969 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.606 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -67.91 -43.38 79.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.315 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -64.66 -15.69 61.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.62 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 2.8 m-80 -89.17 -74.97 0.45 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 109.291 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.444 ' HB2' HG11 ' A' ' 87' ' ' VAL . 4.6 mm? -98.42 -103.51 0.2 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 109.339 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 82' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER 178.14 -167.48 0.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 111.003 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER 62.96 165.45 0.12 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.339 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -109.13 -45.23 3.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.37 -39.36 89.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 0.0 109.275 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 86' ' ' ALA . . . . . . . . . . . . . . . -62.35 -77.33 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.348 179.95 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.934 HG12 HD23 ' A' ' 45' ' ' LEU . 5.7 m -86.77 133.61 29.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 109.354 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 88' ' ' GLN . . . . . 0.473 ' N ' HD13 ' A' ' 77' ' ' LEU . 0.0 OUTLIER -178.64 134.18 0.14 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 110.301 -179.969 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.95 HD12 ' HB3' ' A' ' 73' ' ' PHE . 12.2 mt -76.76 145.43 10.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.335 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 90' ' ' HIS . . . . . 0.42 ' O ' ' O ' ' A' ' 47' ' ' VAL . 3.0 t-80 -128.0 131.7 49.21 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 109.594 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.568 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.9 p90 -83.04 139.35 33.31 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 110.988 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 1.046 HG21 HG23 ' A' ' 48' ' ' THR . 70.3 t -131.16 152.71 37.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.149 . . . . 0.0 109.271 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 19.1 ptpt -90.85 36.14 0.9 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.517 1.136 . . . . 0.0 109.287 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 94' ' ' ASP . . . . . 0.589 ' HA ' ' CD2' ' A' ' 50' ' ' TYR . 20.2 t70 60.53 51.81 4.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.321 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.602 ' O ' ' HB3' ' A' ' 96' ' ' ALA . 0.0 OUTLIER 44.79 25.84 0.17 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 96' ' ' ALA . . . . . 0.602 ' HB3' ' O ' ' A' ' 95' ' ' LYS . . . 78.41 -48.52 0.46 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 0.0 109.306 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 97' ' ' ILE . . . . . 0.476 HD12 ' HA ' ' A' ' 97' ' ' ILE . 2.6 tp -178.0 -35.47 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 109.301 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 9.9 t0 48.98 67.51 0.86 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 99' ' ' ASN . . . . . 0.483 ' O ' ' HB2' ' A' ' 100' ' ' ALA . 22.0 t-20 173.06 -74.78 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.568 1.168 . . . . 0.0 109.309 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 100' ' ' ALA . . . . . 0.483 ' HB2' ' O ' ' A' ' 99' ' ' ASN . . . 176.7 -74.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.349 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 0.0 110.966 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.426 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' GLU . . . . . 0.426 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 5.2 mt-10 -168.24 62.75 0.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.093 . . . . 0.0 110.3 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 24.8 mmt85 -58.03 -95.37 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.127 . . . . 0.0 110.315 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.783 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.5 OUTLIER -56.64 -45.06 81.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.152 . . . . 0.0 109.313 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.486 ' O ' HD13 ' A' ' 14' ' ' ILE . 4.0 tt0 -38.19 -66.73 0.24 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.328 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 19.4 t-20 -52.66 -50.06 63.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -42.31 -46.29 4.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.299 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.783 HD12 ' O ' ' A' ' 9' ' ' LEU . 2.8 mp -66.08 -52.54 47.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.366 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.486 HD13 ' O ' ' A' ' 10' ' ' GLU . 1.7 mp -45.42 -51.73 2.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.456 1.097 . . . . 0.0 109.312 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 25.4 ttt85 -63.08 -26.53 68.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 110.35 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.453 ' N ' ' O ' ' A' ' 13' ' ' ILE . 5.3 tp -58.71 -67.43 0.36 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.153 . . . . 0.0 109.314 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.81 ' O ' HG23 ' A' ' 21' ' ' VAL . 3.1 mm -48.82 -35.04 6.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.14 . . . . 0.0 109.3 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 4.4 t30 -60.46 -52.27 65.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 109.281 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.34 -38.44 12.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 110.319 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.611 HG21 ' HB ' ' A' ' 72' ' ' VAL . 0.5 OUTLIER -77.28 -36.01 54.61 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 110.385 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.81 HG23 ' O ' ' A' ' 17' ' ' ILE . 93.2 t -71.7 -3.72 4.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 17.5 mt -46.84 -57.74 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 109.259 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 6.7 t60 -160.8 33.88 0.15 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.491 1.119 . . . . 0.0 109.61 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 8.0 tp10 -128.01 39.32 3.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 110.274 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.868 HD11 HG21 ' A' ' 72' ' ' VAL . 24.9 mm -143.41 62.52 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.322 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' TYR . . . . . 0.416 ' CB ' ' O ' ' A' ' 25' ' ' ILE . 1.9 t80 68.06 -63.23 0.33 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.564 1.165 . . . . 0.0 111.02 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.446 ' N ' ' O ' ' A' ' 25' ' ' ILE . 36.2 m-20 -171.83 60.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.336 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.401 ' C ' ' O ' ' A' ' 27' ' ' ASN . 13.8 pt-20 38.72 54.08 1.95 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.467 1.104 . . . . 0.0 110.312 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.883 ' O ' HG22 ' A' ' 32' ' ' THR . 0.8 OUTLIER -86.67 -57.28 3.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.436 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 30' ' ' VAL . . . . . 1.011 ' HA ' HG13 ' A' ' 62' ' ' VAL . 3.9 m -61.5 -12.45 6.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 109.315 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 25.8 tttm -49.55 -22.98 1.41 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.15 . . . . 0.0 109.286 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 32' ' ' THR . . . . . 0.883 HG22 ' O ' ' A' ' 29' ' ' THR . 2.0 t -91.41 -25.69 19.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.439 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 33' ' ' GLY . . . . . 0.497 ' N ' ' O ' ' A' ' 30' ' ' VAL . . . -32.25 -92.25 0.01 OUTLIER Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.451 1.094 . . . . 0.0 110.977 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.581 ' O ' HG23 ' A' ' 36' ' ' THR . 3.2 t-160 81.51 107.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 0.755 . . . . 0.0 109.594 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.822 HG11 HG23 ' A' ' 38' ' ' VAL . 2.6 t -63.12 -50.9 77.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.703 HG23 ' C ' ' A' ' 35' ' ' VAL . 0.7 OUTLIER 64.71 9.32 5.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 110.431 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 37' ' ' HIS . . . . . 0.493 ' O ' HG12 ' A' ' 38' ' ' VAL . 1.8 t-80 -155.24 -82.01 0.07 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.608 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.822 HG23 HG11 ' A' ' 35' ' ' VAL . 0.4 OUTLIER 66.39 136.56 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.282 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.32 113.79 15.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.437 1.085 . . . . 0.0 109.31 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.948 HD12 ' O ' ' A' ' 43' ' ' ASP . 2.0 mm? -85.48 104.78 15.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 1.147 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 41' ' ' SER . . . . . 0.495 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 0.6 OUTLIER -87.21 117.73 26.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 110.009 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.495 ' CB ' ' O ' ' A' ' 41' ' ' SER . 0.4 OUTLIER 83.06 -69.91 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 43' ' ' ASP . . . . . 0.948 ' O ' HD12 ' A' ' 40' ' ' LEU . 0.5 OUTLIER -169.93 -48.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.154 . . . . 0.0 109.272 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -163.32 27.61 0.09 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 109.254 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.418 ' HA ' HD23 ' A' ' 45' ' ' LEU . 2.6 mt -89.47 -52.26 5.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.105 . . . . 0.0 109.302 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.452 ' HB2' ' CB ' ' A' ' 41' ' ' SER . 5.4 m-70 -120.17 120.23 35.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.637 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 47' ' ' VAL . . . . . 0.7 HG12 HG13 ' A' ' 49' ' ' VAL . 4.4 t -110.81 92.89 2.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.102 . . . . 0.0 109.295 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.915 ' CG2' HG21 ' A' ' 92' ' ' VAL . 85.6 m -80.09 96.3 6.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 1.157 . . . . 0.0 110.388 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.79 HG12 HG23 ' A' ' 38' ' ' VAL . 32.7 m -96.11 122.39 47.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 50' ' ' TYR . . . . . 0.755 ' CE2' HG11 ' A' ' 92' ' ' VAL . 5.4 m-85 -98.23 65.77 1.73 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 111.017 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 1.021 HD13 ' CE2' ' A' ' 66' ' ' PHE . 5.1 mt -39.97 144.81 0.18 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 109.328 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 52' ' ' ASP . . . . . 0.597 ' O ' ' C ' ' A' ' 53' ' ' CYS . 1.8 t70 -140.39 5.8 2.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.681 ' HB3' HG21 ' A' ' 62' ' ' VAL . 29.7 p 24.6 -133.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 108.266 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 54' ' ' TYR . . . . . 0.44 ' N ' ' SG ' ' A' ' 53' ' ' CYS . 0.1 OUTLIER -71.37 -60.81 2.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.583 1.177 . . . . 0.0 111.008 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 55' ' ' ASN . . . . . 0.461 ' O ' ' CB ' ' A' ' 56' ' ' ARG . 9.5 m120 -163.09 34.89 0.1 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.331 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 56' ' ' ARG . . . . . 0.461 ' CB ' ' O ' ' A' ' 55' ' ' ASN . 0.0 OUTLIER 81.71 -11.65 1.04 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.552 1.158 . . . . 0.0 110.291 179.995 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 28.4 mt-10 -82.27 -14.92 54.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.431 ' OE1' ' CD1' ' A' ' 54' ' ' TYR . 1.5 tt0 -114.21 -6.4 13.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 0.0 110.315 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 59' ' ' ILE . . . . . 0.643 HD12 ' SG ' ' A' ' 53' ' ' CYS . 0.2 OUTLIER -51.33 -52.33 20.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 179.993 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 60' ' ' ASP . . . . . 0.496 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.3 OUTLIER -40.03 -38.99 0.79 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -76.93 -47.68 20.32 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 110.33 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 1.011 HG13 ' HA ' ' A' ' 30' ' ' VAL . 20.2 t -64.39 -65.52 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 109.254 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 63' ' ' VAL . . . . . 0.483 HG23 HG13 ' A' ' 59' ' ' ILE . 11.8 t -44.85 -40.6 2.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -63.89 -36.72 93.66 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.539 1.149 . . . . 0.0 111.007 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 65' ' ' ALA . . . . . 0.688 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -76.96 -41.08 44.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 0.744 . . . . 0.0 109.31 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 66' ' ' PHE . . . . . 1.021 ' CE2' HD13 ' A' ' 51' ' ' LEU . 2.5 m-85 -56.1 -28.11 56.41 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 110.994 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 55.1 t-20 -56.99 -64.03 1.01 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 179.956 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 20.0 pt20 -73.43 -4.22 32.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.125 . . . . 0.0 110.318 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 69' ' ' ALA . . . . . 0.685 ' HB1' ' CE2' ' A' ' 73' ' ' PHE . . . -78.71 -25.67 44.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 109.31 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 70' ' ' LYS . . . . . 0.57 ' C ' ' O ' ' A' ' 69' ' ' ALA . 0.7 OUTLIER -27.1 -58.04 0.09 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.454 1.097 . . . . 0.0 109.267 -179.982 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.503 ' O ' ' HB2' ' A' ' 75' ' ' ARG . . . -31.25 -63.16 0.22 Allowed Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.519 1.137 . . . . 0.0 110.984 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.868 HG21 HD11 ' A' ' 25' ' ' ILE . 5.7 m -73.64 -38.96 52.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.535 0.785 . . . . 0.0 109.294 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 73' ' ' PHE . . . . . 0.762 ' CD1' HG23 ' A' ' 72' ' ' VAL . 6.5 m-30 -80.22 37.78 0.39 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 111.015 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 74' ' ' SER . . . . . 0.402 ' H ' ' C ' ' A' ' 72' ' ' VAL . 1.2 p -163.94 -39.58 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 109.962 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 75' ' ' ARG . . . . . 0.558 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 12.1 ttm180 -72.97 -27.08 61.6 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.477 1.111 . . . . 0.0 110.321 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 76' ' ' VAL . . . . . 0.836 HG23 ' O ' ' A' ' 72' ' ' VAL . 74.9 t -58.79 -68.98 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.933 ' HB2' HG22 ' A' ' 87' ' ' VAL . 0.4 OUTLIER -54.86 -35.12 63.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.256 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.558 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -44.27 -46.53 9.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.127 . . . . 0.0 109.352 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 79' ' ' HIS . . . . . 0.409 ' HB2' ' O ' ' A' ' 76' ' ' VAL . 3.6 m-70 -40.38 -29.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 109.597 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 80' ' ' ASN . . . . . 0.438 ' N ' ' C ' ' A' ' 78' ' ' ALA . 3.0 m-80 -92.73 -69.14 0.76 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.505 ' CB ' ' HB ' ' A' ' 87' ' ' VAL . 0.1 OUTLIER -78.07 -149.49 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.438 1.086 . . . . 0.0 109.266 -179.978 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 82' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -98.03 -165.61 1.27 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.959 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 83' ' ' LEU . . . . . 0.535 ' H ' HD22 ' A' ' 83' ' ' LEU . 0.1 OUTLIER -70.88 -141.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 84' ' ' ALA . . . . . 0.695 ' O ' ' C ' ' A' ' 85' ' ' LYS . . . -36.35 -62.79 0.43 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.115 . . . . 0.0 109.273 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 85' ' ' LYS . . . . . 0.695 ' C ' ' O ' ' A' ' 84' ' ' ALA . 0.0 OUTLIER 9.29 -80.52 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.552 1.158 . . . . 0.0 109.305 179.984 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 86' ' ' ALA . . . . . 0.649 ' N ' ' O ' ' A' ' 84' ' ' ALA . . . -144.93 -121.81 0.08 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.933 HG22 ' HB2' ' A' ' 77' ' ' LEU . 2.3 p 26.21 89.05 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.293 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 88' ' ' GLN . . . . . 0.463 ' HA ' HD13 ' A' ' 77' ' ' LEU . 31.4 tt0 -159.74 155.46 25.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.145 . . . . 0.0 110.306 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.635 HG12 HG11 ' A' ' 47' ' ' VAL . 11.0 mt -89.23 121.88 39.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 90' ' ' HIS . . . . . 0.463 ' O ' HG22 ' A' ' 49' ' ' VAL . 58.4 t-80 -104.37 138.31 40.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 109.632 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.521 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 2.5 p90 -86.48 150.66 24.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 111.045 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 0.915 HG21 ' CG2' ' A' ' 48' ' ' THR . 11.2 t -143.48 127.46 13.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.14 . . . . 0.0 109.292 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -121.77 -42.25 2.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.545 1.153 . . . . 0.0 109.335 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 94' ' ' ASP . . . . . 0.442 ' O ' ' CB ' ' A' ' 95' ' ' LYS . 0.8 OUTLIER -172.03 34.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.285 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.442 ' CB ' ' O ' ' A' ' 94' ' ' ASP . 3.2 tttt 84.15 3.41 0.81 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 96' ' ' ALA . . . . . 0.957 ' O ' HD12 ' A' ' 97' ' ' ILE . . . 46.34 47.85 13.64 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.307 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 97' ' ' ILE . . . . . 0.957 HD12 ' O ' ' A' ' 96' ' ' ALA . 1.2 pp 35.15 40.39 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 98' ' ' ASP . . . . . 0.408 ' C ' ' O ' ' A' ' 97' ' ' ILE . 3.3 t0 39.41 61.41 1.36 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 109.335 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 99' ' ' ASN . . . . . 0.57 ' O ' ' HB2' ' A' ' 100' ' ' ALA . 12.8 t30 168.92 -94.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 100' ' ' ALA . . . . . 0.57 ' HB2' ' O ' ' A' ' 99' ' ' ASN . . . 171.15 162.33 0.08 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.547 1.154 . . . . 0.0 110.976 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 4.6 mtmt . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 6.0 mt-10 -167.03 79.58 0.21 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.322 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 14.5 mtt85 -72.56 -80.07 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 110.345 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.983 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.5 OUTLIER -56.89 -44.14 82.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.994 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.427 ' N ' ' HG ' ' A' ' 9' ' ' LEU . 0.5 OUTLIER -46.42 -65.57 0.53 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.145 . . . . 0.0 110.318 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 49.6 t-20 -54.4 -21.13 8.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.47 1.106 . . . . 0.0 109.322 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' ASP . . . . . 0.489 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 0.5 OUTLIER -73.24 -46.1 52.15 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.5 1.125 . . . . 0.0 109.312 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.983 HD12 ' O ' ' A' ' 9' ' ' LEU . 3.6 mp -69.82 -38.13 75.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 109.297 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.832 HD11 HG11 ' A' ' 38' ' ' VAL . 1.7 mp -66.37 -51.58 56.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.545 1.153 . . . . 0.0 109.279 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 5.3 ttm180 -66.37 -20.65 66.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.304 -179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 1.02 HD22 HG13 ' A' ' 76' ' ' VAL . 5.5 mt -63.63 -68.13 0.37 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.327 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.622 ' CD1' ' CD1' ' A' ' 73' ' ' PHE . 2.2 mm -52.34 -30.08 13.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.287 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 18.9 t-20 -68.39 -37.74 80.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 109.289 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 7.2 tpp180 -65.33 -25.45 67.61 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 0.0 110.287 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.751 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.7 OUTLIER -72.81 -73.93 0.19 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 110.364 -179.945 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.751 ' N ' HG22 ' A' ' 20' ' ' THR . 7.5 t -45.23 -25.0 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 109.337 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.443 ' N ' ' C ' ' A' ' 20' ' ' THR . 0.3 OUTLIER -49.11 -46.15 17.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.323 179.98 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -141.42 43.87 1.75 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 109.598 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.428 ' HB2' ' O ' ' A' ' 20' ' ' THR . 2.0 mm-40 -151.57 -167.15 2.71 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 110.264 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.571 ' O ' ' C ' ' A' ' 26' ' ' TYR . 3.7 mm 69.2 88.7 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' TYR . . . . . 0.571 ' C ' ' O ' ' A' ' 25' ' ' ILE . 84.9 t80 -21.94 -56.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 110.978 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.415 ' O ' HG22 ' A' ' 25' ' ' ILE . 1.2 t30 -102.43 138.51 39.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 109.293 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -82.28 48.43 1.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.312 179.936 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.594 HG22 ' N ' ' A' ' 30' ' ' VAL . 0.7 OUTLIER -87.8 -67.02 0.85 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 110.373 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 30' ' ' VAL . . . . . 1.052 ' HA ' HG13 ' A' ' 62' ' ' VAL . 1.7 m -48.98 -22.31 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.15 . . . . 0.0 109.346 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 0.48 ' HA ' HG11 ' A' ' 21' ' ' VAL . 0.1 OUTLIER -41.28 -27.87 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.33 -179.998 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 32' ' ' THR . . . . . 0.526 HG23 ' N ' ' A' ' 33' ' ' GLY . 6.1 t -73.36 -55.03 6.94 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.447 1.092 . . . . 0.0 110.366 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 33' ' ' GLY . . . . . 0.526 ' N ' HG23 ' A' ' 32' ' ' THR . . . -42.99 147.95 0.69 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.507 1.129 . . . . 0.0 110.986 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.494 ' O ' ' O ' ' A' ' 35' ' ' VAL . 30.1 t-80 -152.16 16.41 0.64 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 0.761 . . . . 0.0 109.617 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.764 HG11 ' HB ' ' A' ' 38' ' ' VAL . 69.6 t 58.34 127.78 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 109.308 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.767 HG22 ' HB3' ' A' ' 50' ' ' TYR . 14.6 t -102.07 47.05 0.91 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.137 . . . . 0.0 110.414 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 37' ' ' HIS . . . . . 0.654 ' CB ' ' O ' ' A' ' 36' ' ' THR . 2.8 t-160 101.41 83.6 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 109.587 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.832 HG11 HD11 ' A' ' 14' ' ' ILE . 2.5 p -72.03 140.24 18.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 0.0 109.331 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.28 98.22 8.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.332 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.45 HD12 ' O ' ' A' ' 43' ' ' ASP . 1.5 mm? -65.91 138.98 58.22 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.441 1.088 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 38.5 m -151.22 134.14 15.81 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.134 . . . . 0.0 110.021 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.577 ' O ' ' CB ' ' A' ' 43' ' ' ASP . 1.0 OUTLIER 67.09 11.25 8.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.286 179.963 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 43' ' ' ASP . . . . . 1.013 ' O ' HD23 ' A' ' 44' ' ' LEU . 19.8 t0 88.2 -49.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.132 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 1.013 HD23 ' O ' ' A' ' 43' ' ' ASP . 0.0 OUTLIER -153.31 -39.71 0.1 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.324 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.458 ' CB ' ' HB3' ' A' ' 42' ' ' ASP . 0.4 OUTLIER -36.24 -32.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 109.288 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.5 ' N ' ' O ' ' A' ' 44' ' ' LEU . 69.3 m-70 -133.4 116.54 16.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.107 . . . . 0.0 109.599 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 42.1 t -131.25 95.23 2.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.291 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.842 ' CG2' HG21 ' A' ' 92' ' ' VAL . 49.4 m -86.82 103.08 14.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.494 1.121 . . . . 0.0 110.357 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.647 ' HB ' HG22 ' A' ' 35' ' ' VAL . 4.1 m -95.44 131.23 42.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.31 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 50' ' ' TYR . . . . . 0.767 ' HB3' HG22 ' A' ' 36' ' ' THR . 7.7 m-85 -107.2 65.86 0.66 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 111.019 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.906 HD13 ' CE1' ' A' ' 66' ' ' PHE . 4.6 mt -32.58 -74.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 52' ' ' ASP . . . . . 0.604 ' O ' ' C ' ' A' ' 53' ' ' CYS . 0.6 OUTLIER 66.57 4.47 3.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.338 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.665 ' HB2' HG21 ' A' ' 62' ' ' VAL . 34.3 t 25.2 -103.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 108.289 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 54' ' ' TYR . . . . . 0.564 ' O ' ' CB ' ' A' ' 55' ' ' ASN . 3.2 m-85 -137.72 73.33 1.44 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 110.989 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 55' ' ' ASN . . . . . 0.564 ' CB ' ' O ' ' A' ' 54' ' ' TYR . 9.6 t30 87.77 8.99 0.16 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 109.297 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 56' ' ' ARG . . . . . 0.465 ' HA ' HD13 ' A' ' 59' ' ' ILE . 0.1 OUTLIER 67.11 16.8 10.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.328 -179.985 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.56 -13.64 61.06 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.525 1.141 . . . . 0.0 110.308 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.522 ' O ' HG23 ' A' ' 62' ' ' VAL . 0.9 OUTLIER -133.94 5.69 3.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.312 -179.963 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 59' ' ' ILE . . . . . 0.737 HG13 HG23 ' A' ' 63' ' ' VAL . 1.1 tp -49.22 -53.01 9.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 60' ' ' ASP . . . . . 0.486 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 17.2 t70 -39.9 -37.94 0.63 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.568 1.167 . . . . 0.0 109.271 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 2.7 mmt180 -81.63 -49.34 10.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 110.273 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 1.052 HG13 ' HA ' ' A' ' 30' ' ' VAL . 16.3 t -60.11 -64.55 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.145 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 63' ' ' VAL . . . . . 0.737 HG23 HG13 ' A' ' 59' ' ' ILE . 42.0 t -51.68 -44.32 35.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -57.12 -38.44 85.88 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.485 1.116 . . . . 0.0 110.993 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 65' ' ' ALA . . . . . 0.566 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.06 -38.56 52.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 0.764 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 66' ' ' PHE . . . . . 0.906 ' CE1' HD13 ' A' ' 51' ' ' LEU . 1.3 m-85 -55.95 -25.07 41.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 110.972 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 22.8 t-20 -65.37 -44.93 86.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.348 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 68' ' ' GLN . . . . . 0.431 ' HG3' ' N ' ' A' ' 69' ' ' ALA . 6.2 pt20 -76.62 -26.15 54.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 110.268 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 69' ' ' ALA . . . . . 0.648 ' HB3' ' CE2' ' A' ' 73' ' ' PHE . . . -80.51 -11.08 59.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 109.266 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 2.0 pttp -46.64 -24.77 0.59 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 109.257 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.422 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -72.37 -60.21 4.18 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.547 1.154 . . . . 0.0 110.97 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.533 HG21 HD13 ' A' ' 25' ' ' ILE . 23.6 m -56.87 -44.66 82.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.533 0.784 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 73' ' ' PHE . . . . . 0.848 ' HB3' HD12 ' A' ' 89' ' ' ILE . 20.8 m-30 -55.88 -51.59 67.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 111.011 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 74' ' ' SER . . . . . 0.801 ' HA ' HD12 ' A' ' 77' ' ' LEU . 33.2 p -60.03 -35.23 74.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 110.004 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 75' ' ' ARG . . . . . 0.626 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 0.0 OUTLIER -55.88 -44.75 78.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.294 -179.941 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 76' ' ' VAL . . . . . 1.02 HG13 HD22 ' A' ' 16' ' ' LEU . 47.6 t -48.78 -47.93 15.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.148 . . . . 0.0 109.322 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.804 ' HB3' HG21 ' A' ' 87' ' ' VAL . 0.2 OUTLIER -71.82 -34.08 69.04 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.572 1.17 . . . . 0.0 109.297 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.626 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -43.59 -37.96 2.77 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.52 1.138 . . . . 0.0 109.301 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 79' ' ' HIS . . . . . 0.408 ' C ' ' O ' ' A' ' 78' ' ' ALA . 0.1 OUTLIER -39.08 -29.62 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 109.536 -179.944 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 80' ' ' ASN . . . . . 0.463 ' N ' ' O ' ' A' ' 78' ' ' ALA . 76.6 m-20 -110.57 -66.88 1.03 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.319 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.64 ' O ' ' CB ' ' A' ' 82' ' ' TYR . 3.4 mm? -86.79 -170.79 3.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 109.266 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.64 ' CB ' ' O ' ' A' ' 81' ' ' LEU . 0.4 OUTLIER 152.19 -48.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.145 . . . . 0.0 110.981 179.974 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 83' ' ' LEU . . . . . 0.747 HD23 ' N ' ' A' ' 84' ' ' ALA . 0.0 OUTLIER -70.11 -111.19 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 84' ' ' ALA . . . . . 0.747 ' N ' HD23 ' A' ' 83' ' ' LEU . . . -45.02 -20.01 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 85' ' ' LYS . . . . . 0.771 ' O ' ' HB3' ' A' ' 86' ' ' ALA . 0.8 OUTLIER 90.55 -134.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.32 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 86' ' ' ALA . . . . . 0.771 ' HB3' ' O ' ' A' ' 85' ' ' LYS . . . 96.43 33.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.431 1.082 . . . . 0.0 109.309 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.804 HG21 ' HB3' ' A' ' 77' ' ' LEU . 10.7 p -170.94 157.09 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.469 1.106 . . . . 0.0 109.307 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 88' ' ' GLN . . . . . 0.437 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 3.1 mt-30 165.39 126.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 110.323 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.848 HD12 ' HB3' ' A' ' 73' ' ' PHE . 85.9 mt -74.57 135.22 27.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.124 . . . . 0.0 109.284 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 56.8 t-80 -114.76 136.07 53.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.587 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.573 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.4 p90 -89.72 150.26 22.39 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.532 1.145 . . . . 0.0 111.026 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 0.842 HG21 ' CG2' ' A' ' 48' ' ' THR . 5.1 t -143.63 145.43 22.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.311 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 93' ' ' LYS . . . . . 0.446 ' O ' ' NH2' ' A' ' 56' ' ' ARG . 0.0 OUTLIER -154.74 -46.27 0.09 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.14 . . . . 0.0 109.316 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 94' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -147.4 29.79 0.94 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 109.303 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 9.8 mmtm -65.63 -11.72 47.08 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.497 1.123 . . . . 0.0 109.333 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 96' ' ' ALA . . . . . 0.42 ' O ' ' C ' ' A' ' 97' ' ' ILE . . . -81.19 46.28 0.91 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 109.3 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 97' ' ' ILE . . . . . 0.569 ' O ' HG22 ' A' ' 97' ' ' ILE . 98.4 mt 38.98 64.96 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 0.0 109.294 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 20.3 t0 -80.93 -2.8 49.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 0.0 109.304 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -178.02 68.71 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 1.15 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 100' ' ' ALA . . . . . 0.565 ' HB3' HG23 ' A' ' 97' ' ' ILE . . . -161.89 162.13 29.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.329 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 111.016 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.487 ' O ' ' C ' ' A' ' 7' ' ' GLU . 4.2 tptt . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' GLU . . . . . 0.487 ' C ' ' O ' ' A' ' 6' ' ' LYS . 0.9 OUTLIER 31.62 88.81 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 110.247 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 9.9 ttt180 -70.66 -69.88 0.34 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.324 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.687 HD23 ' H ' ' A' ' 10' ' ' GLU . 0.6 OUTLIER -59.86 -50.51 73.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.149 . . . . 0.0 109.274 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.903 ' HA ' HD12 ' A' ' 13' ' ' ILE . 0.2 OUTLIER -46.5 -51.18 15.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.328 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 6.0 m-20 -58.28 -52.07 67.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.27 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -47.87 -36.91 12.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.127 . . . . 0.0 109.339 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.903 HD12 ' HA ' ' A' ' 10' ' ' GLU . 6.5 mt -71.2 -50.54 40.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.553 HD13 ' O ' ' A' ' 10' ' ' GLU . 1.7 mp -50.6 -53.77 11.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 109.296 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 37.7 ttp180 -61.75 -28.31 69.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.412 ' HG ' ' CG1' ' A' ' 76' ' ' VAL . 1.8 tp -57.03 -63.44 1.21 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 1.13 . . . . 0.0 109.346 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.686 HD12 ' CD1' ' A' ' 73' ' ' PHE . 1.6 mm -48.53 -40.95 11.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.269 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ASN . . . . . 0.778 ' O ' HG23 ' A' ' 22' ' ' ILE . 1.0 OUTLIER -53.08 -52.03 59.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 109.316 -179.945 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -48.55 -43.11 35.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.548 1.155 . . . . 0.0 110.306 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.523 ' O ' ' N ' ' A' ' 24' ' ' GLU . 0.4 OUTLIER -69.5 -31.07 69.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 110.444 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.547 ' HA ' ' CG1' ' A' ' 25' ' ' ILE . 72.0 t -71.88 -40.71 68.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 109.33 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.778 HG23 ' O ' ' A' ' 18' ' ' ASN . 0.6 OUTLIER -79.21 -29.81 13.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.242 -179.945 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 18.8 t60 -94.29 -5.15 47.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 109.603 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.533 ' O ' ' O ' ' A' ' 21' ' ' VAL . 0.0 OUTLIER -153.34 -152.64 0.43 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 110.259 -179.967 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.82 HG21 ' O ' ' A' ' 29' ' ' THR . 42.7 mm 63.33 63.38 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 109.291 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' TYR . . . . . 0.476 ' O ' ' N ' ' A' ' 28' ' ' GLU . 1.6 m-85 -34.55 -79.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 110.998 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.591 ' O ' ' N ' ' A' ' 29' ' ' THR . 3.9 m120 -55.2 88.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.498 ' C ' ' O ' ' A' ' 27' ' ' ASN . 6.6 pt-20 -30.64 90.17 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 110.322 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.92 ' O ' HG22 ' A' ' 30' ' ' VAL . 28.6 m -159.91 162.86 34.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 110.371 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 30' ' ' VAL . . . . . 0.92 HG22 ' O ' ' A' ' 29' ' ' THR . 0.8 OUTLIER 81.75 -26.25 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.319 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 0.474 ' HA ' HG11 ' A' ' 21' ' ' VAL . 2.7 tttt -57.46 -28.31 63.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 32' ' ' THR . . . . . 0.464 ' CG2' ' SG ' ' A' ' 53' ' ' CYS . 10.1 t -77.1 -45.13 27.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.135 . . . . 0.0 110.403 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 33' ' ' GLY . . . . . 0.443 ' HA3' HG11 ' A' ' 62' ' ' VAL . . . -63.6 109.54 2.82 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.492 1.12 . . . . 0.0 111.025 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.557 ' C ' HG23 ' A' ' 35' ' ' VAL . 17.1 p80 -114.25 9.57 17.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 0.774 . . . . 0.0 109.629 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.619 HG11 ' CB ' ' A' ' 38' ' ' VAL . 2.3 t 73.16 173.88 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.549 1.155 . . . . 0.0 109.324 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.559 ' H ' HG12 ' A' ' 35' ' ' VAL . 19.2 p -114.74 -21.76 10.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.552 1.157 . . . . 0.0 110.372 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 37' ' ' HIS . . . . . 0.603 ' O ' HG12 ' A' ' 38' ' ' VAL . 18.2 m-70 -160.61 -43.14 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.594 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.798 HG23 ' HA ' ' A' ' 49' ' ' VAL . 0.3 OUTLIER 55.95 122.64 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.974 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 39' ' ' LYS . . . . . 0.575 ' CG ' ' HB ' ' A' ' 48' ' ' THR . 0.0 OUTLIER -97.98 132.11 43.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.097 . . . . 0.0 109.294 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.48 ' CD2' HG22 ' A' ' 47' ' ' VAL . 1.6 mm? -114.89 120.67 40.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.272 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 41' ' ' SER . . . . . 0.448 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 0.3 OUTLIER -156.12 161.17 40.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 110.022 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.498 ' O ' ' CB ' ' A' ' 43' ' ' ASP . 3.4 t0 78.49 6.81 2.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 43' ' ' ASP . . . . . 0.785 ' O ' HD12 ' A' ' 44' ' ' LEU . 3.4 t0 81.76 39.09 0.06 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 109.286 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.785 HD12 ' O ' ' A' ' 43' ' ' ASP . 0.3 OUTLIER 89.27 -31.24 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.459 1.099 . . . . 0.0 109.314 -179.994 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.657 HD21 HD13 ' A' ' 81' ' ' LEU . 48.5 mt -45.75 -25.27 0.47 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.113 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.437 ' CE1' ' OD2' ' A' ' 42' ' ' ASP . 14.4 m80 -126.97 106.28 9.19 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.117 . . . . 0.0 109.594 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 47' ' ' VAL . . . . . 0.48 HG22 ' CD2' ' A' ' 40' ' ' LEU . 6.2 t -127.26 108.77 19.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.292 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.747 HG23 ' CG2' ' A' ' 92' ' ' VAL . 2.8 m -101.53 102.41 13.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.362 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.798 ' HA ' HG23 ' A' ' 38' ' ' VAL . 21.2 m -91.23 116.51 32.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.289 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 50' ' ' TYR . . . . . 0.463 ' HA ' ' O ' ' A' ' 92' ' ' VAL . 2.7 m-30 -68.2 -39.01 82.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.467 1.105 . . . . 0.0 110.963 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.598 ' CD1' ' CD2' ' A' ' 66' ' ' PHE . 40.9 mt 59.77 117.21 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.494 1.122 . . . . 0.0 109.323 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 52' ' ' ASP . . . . . 0.555 ' CB ' ' CG2' ' A' ' 36' ' ' THR . 0.1 OUTLIER -128.26 1.62 5.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.442 1.089 . . . . 0.0 109.31 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.911 ' HB2' HG21 ' A' ' 62' ' ' VAL . 40.8 t 39.63 -106.07 0.05 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.137 . . . . 0.0 108.284 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 54' ' ' TYR . . . . . 0.447 ' N ' ' SG ' ' A' ' 53' ' ' CYS . 1.3 m-85 -106.23 -52.15 2.85 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 110.955 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -156.19 24.27 0.36 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 56' ' ' ARG . . . . . 0.423 ' HA ' ' HB ' ' A' ' 59' ' ' ILE . 0.0 OUTLIER 75.82 0.58 3.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 110.297 179.993 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 8.1 mt-10 -81.58 -15.16 55.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.326 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.522 ' O ' HG23 ' A' ' 62' ' ' VAL . 1.1 mt-30 -118.25 -8.74 10.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.563 1.164 . . . . 0.0 110.279 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 59' ' ' ILE . . . . . 0.796 HG13 HG23 ' A' ' 63' ' ' VAL . 1.2 tp -44.47 -52.1 1.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 109.332 179.921 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 60' ' ' ASP . . . . . 0.488 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 81.9 m-20 -38.61 -38.29 0.39 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.154 . . . . 0.0 109.255 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 8.2 mmm-85 -82.79 -42.03 18.4 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.135 . . . . 0.0 110.323 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 0.911 HG21 ' HB2' ' A' ' 53' ' ' CYS . 3.8 t -65.21 -62.67 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 63' ' ' VAL . . . . . 0.796 HG23 HG13 ' A' ' 59' ' ' ILE . 55.9 t -55.45 -37.29 44.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.443 1.089 . . . . 0.0 109.349 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -61.37 -39.51 97.36 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.486 1.116 . . . . 0.0 111.009 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 65' ' ' ALA . . . . . 0.73 ' HB3' HG12 ' A' ' 30' ' ' VAL . . . -77.18 -40.47 45.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 0.772 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 66' ' ' PHE . . . . . 0.627 ' CD1' ' CE2' ' A' ' 73' ' ' PHE . 1.6 m-85 -55.88 -24.88 39.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 110.994 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 19.3 t-20 -71.87 -46.85 56.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -74.24 -10.44 59.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 110.272 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 69' ' ' ALA . . . . . 0.776 ' HB3' ' CE2' ' A' ' 73' ' ' PHE . . . -83.57 -77.54 0.25 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.466 1.104 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 70' ' ' LYS . . . . . 0.564 ' O ' ' C ' ' A' ' 71' ' ' GLY . 1.0 OUTLIER 33.34 -93.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 109.338 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.564 ' C ' ' O ' ' A' ' 70' ' ' LYS . . . -23.0 -52.97 0.02 OUTLIER Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.52 1.137 . . . . 0.0 110.981 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.725 HG23 ' H ' ' A' ' 73' ' ' PHE . 3.8 m -56.34 -65.15 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.535 0.786 . . . . 0.0 109.273 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 73' ' ' PHE . . . . . 0.776 ' CE2' ' HB3' ' A' ' 69' ' ' ALA . 12.1 m-85 -48.06 -50.43 28.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.509 1.131 . . . . 0.0 110.978 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 79.6 p -61.04 -24.12 65.95 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 110.003 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 75' ' ' ARG . . . . . 0.684 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 0.9 OUTLIER -70.83 -36.91 73.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.445 1.091 . . . . 0.0 110.31 179.961 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 76' ' ' VAL . . . . . 0.412 ' CG1' ' HG ' ' A' ' 16' ' ' LEU . 73.8 t -54.44 -60.94 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 109.329 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.874 HD22 ' CG2' ' A' ' 87' ' ' VAL . 0.7 OUTLIER -61.18 -30.19 70.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.452 1.095 . . . . 0.0 109.312 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.684 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -49.49 -44.56 46.18 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.098 . . . . 0.0 109.265 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -42.67 -29.25 0.28 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.632 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 45.0 m-20 -103.03 -82.75 0.49 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.657 HD13 HD21 ' A' ' 45' ' ' LEU . 6.0 mt -92.51 124.79 36.81 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.502 ' CD2' ' HB1' ' A' ' 78' ' ' ALA . 5.4 t80 -125.35 99.24 5.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.983 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 83' ' ' LEU . . . . . 0.622 HD23 ' N ' ' A' ' 85' ' ' LYS . 6.3 tt -163.26 156.87 19.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.327 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -50.5 -78.04 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 85' ' ' LYS . . . . . 0.622 ' N ' HD23 ' A' ' 83' ' ' LEU . 4.8 mmtp -83.19 71.14 10.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 86' ' ' ALA . . . . . 0.693 ' O ' HG12 ' A' ' 87' ' ' VAL . . . -165.42 81.14 0.33 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 1.146 . . . . 0.0 109.293 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.874 ' CG2' HD22 ' A' ' 77' ' ' LEU . 0.4 OUTLIER 85.78 169.67 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.154 . . . . 0.0 109.303 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 88' ' ' GLN . . . . . 0.505 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 0.3 OUTLIER 160.37 -24.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 0.0 110.299 179.963 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.563 ' CD1' HD11 ' A' ' 17' ' ' ILE . 4.7 mt 68.91 118.27 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 4.6 t-80 -127.9 142.97 51.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.546 1.154 . . . . 0.0 109.609 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.537 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.6 p90 -91.84 156.05 17.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 0.0 111.024 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 0.747 ' CG2' HG23 ' A' ' 48' ' ' THR . 60.0 t -154.77 79.1 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.472 1.108 . . . . 0.0 109.31 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 93' ' ' LYS . . . . . 0.534 ' C ' ' O ' ' A' ' 92' ' ' VAL . 6.1 ptpt -30.12 -45.86 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 94' ' ' ASP . . . . . 0.466 ' CB ' ' O ' ' A' ' 93' ' ' LYS . 2.4 p30 158.99 52.59 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.45 1.093 . . . . 0.0 109.332 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.419 ' HB2' ' O ' ' A' ' 94' ' ' ASP . 0.0 OUTLIER 75.25 -51.71 0.66 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 109.295 -179.978 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 96' ' ' ALA . . . . . 0.424 ' O ' HG23 ' A' ' 97' ' ' ILE . . . -170.56 -48.12 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 0.0 109.284 -179.959 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 97' ' ' ILE . . . . . 0.424 HG23 ' O ' ' A' ' 96' ' ' ALA . 1.3 pt -154.18 27.56 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.31 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 98' ' ' ASP . . . . . 0.462 ' CA ' ' HB2' ' A' ' 94' ' ' ASP . 6.0 t70 45.92 29.6 0.76 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.278 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 45.29 78.85 0.06 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.266 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 100' ' ' ALA . . . . . 0.561 ' O ' ' CB ' ' A' ' 101' ' ' MET . . . -138.55 -67.4 0.47 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 101' ' ' MET . . . . . 0.561 ' CB ' ' O ' ' A' ' 100' ' ' ALA . 4.0 tpt . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 111.019 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.462 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 2.4 tttt . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.306 -0.628 . . . . 0.0 109.306 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' GLU . . . . . 0.462 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 2.9 mt-10 -167.9 54.61 0.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 110.336 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 33.5 mtt180 42.0 -151.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 110.311 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 1.015 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.4 OUTLIER -44.26 -40.62 5.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.302 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.437 ' CB ' ' O ' ' A' ' 7' ' ' GLU . 0.2 OUTLIER -42.08 -73.26 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 110.312 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 14.4 t-20 -46.04 -31.28 2.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 0.0 109.296 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' ASP . . . . . 0.529 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 0.8 OUTLIER -62.34 -50.27 72.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.519 1.137 . . . . 0.0 109.315 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 1.015 HD12 ' O ' ' A' ' 9' ' ' LEU . 4.1 mp -61.83 -35.93 70.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.279 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.646 HD11 HG11 ' A' ' 38' ' ' VAL . 1.1 mp -63.36 -48.83 85.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.286 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 6.9 ttt180 -69.01 -16.93 63.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 110.296 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.975 HD12 ' CG1' ' A' ' 76' ' ' VAL . 0.5 OUTLIER -66.68 -68.62 0.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.264 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.818 HD12 ' CD1' ' A' ' 73' ' ' PHE . 1.8 mm -55.69 -26.92 20.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 109.304 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ASN . . . . . 0.738 ' O ' HG23 ' A' ' 22' ' ' ILE . 6.2 t30 -68.12 -53.12 27.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.574 ' O ' HG13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -55.02 -22.22 14.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 110.273 180.0 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.698 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.6 OUTLIER -78.56 -69.89 0.53 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.376 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.698 ' N ' HG22 ' A' ' 20' ' ' THR . 98.2 t -33.53 -49.55 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.118 . . . . 0.0 109.307 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.738 HG23 ' O ' ' A' ' 18' ' ' ASN . 1.1 pp -53.74 107.19 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.3 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.551 ' CB ' ' O ' ' A' ' 22' ' ' ILE . 2.2 t-160 91.89 -16.56 0.16 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.6 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.472 ' N ' ' O ' ' A' ' 21' ' ' VAL . 1.0 OUTLIER -113.87 177.71 4.54 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.789 ' CD1' ' HB1' ' A' ' 69' ' ' ALA . 4.1 mm 74.46 85.18 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.472 1.107 . . . . 0.0 109.281 179.932 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -36.84 121.61 0.78 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 111.021 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.43 ' O ' ' C ' ' A' ' 28' ' ' GLU . 0.2 OUTLIER 61.82 95.14 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 109.335 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.43 ' C ' ' O ' ' A' ' 27' ' ' ASN . 1.0 OUTLIER -35.64 121.79 0.63 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 110.311 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.532 HG22 ' N ' ' A' ' 30' ' ' VAL . 0.9 OUTLIER -146.59 -69.69 0.25 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 110.384 -179.962 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 30' ' ' VAL . . . . . 1.055 ' HA ' HG13 ' A' ' 62' ' ' VAL . 2.4 m -60.0 -15.24 8.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.32 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 0.509 ' HA ' HG11 ' A' ' 21' ' ' VAL . 0.1 OUTLIER -51.36 -19.69 1.43 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 109.288 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 32' ' ' THR . . . . . 0.518 HG22 ' O ' ' A' ' 29' ' ' THR . 9.6 t -82.3 -52.17 7.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 110.381 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 33' ' ' GLY . . . . . 0.485 ' N ' HG23 ' A' ' 32' ' ' THR . . . -57.3 147.59 34.96 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.566 1.166 . . . . 0.0 110.976 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 19.7 p-80 -138.28 11.92 2.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 0.776 . . . . 0.0 109.615 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 1.01 HG11 HG23 ' A' ' 38' ' ' VAL . 11.4 t 70.22 -58.71 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.111 . . . . 0.0 109.264 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.879 HG22 ' O ' ' A' ' 35' ' ' VAL . 1.0 OUTLIER 69.0 24.15 6.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.158 . . . . 0.0 110.415 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 37' ' ' HIS . . . . . 0.407 ' O ' ' O ' ' A' ' 38' ' ' VAL . 0.1 OUTLIER -161.98 -84.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 0.0 109.572 -179.973 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 1.01 HG23 HG11 ' A' ' 35' ' ' VAL . 1.0 OUTLIER 61.81 128.26 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.107 . . . . 0.0 109.302 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 39' ' ' LYS . . . . . 0.417 ' CB ' ' HB ' ' A' ' 48' ' ' THR . 0.0 OUTLIER -119.55 148.55 43.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.315 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.833 HD11 HD23 ' A' ' 44' ' ' LEU . 1.1 mm? -101.32 102.18 12.98 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.519 1.137 . . . . 0.0 109.351 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 41' ' ' SER . . . . . 0.782 ' O ' ' O ' ' A' ' 42' ' ' ASP . 57.8 m -87.29 106.82 18.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 110.05 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.782 ' O ' ' O ' ' A' ' 41' ' ' SER . 4.7 m-20 18.12 110.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.092 . . . . 0.0 109.307 -179.914 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 43' ' ' ASP . . . . . 0.893 ' O ' HD12 ' A' ' 44' ' ' LEU . 27.8 m-20 53.2 45.38 28.72 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.477 1.111 . . . . 0.0 109.268 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.893 HD12 ' O ' ' A' ' 43' ' ' ASP . 0.0 OUTLIER 37.66 27.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 179.927 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.564 ' HB2' ' O ' ' A' ' 42' ' ' ASP . 0.9 OUTLIER -61.98 -12.63 19.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.117 . . . . 0.0 109.329 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.538 ' HB2' ' CB ' ' A' ' 41' ' ' SER . 35.8 m80 -159.43 94.24 1.16 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.617 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 62.9 t -79.36 104.24 7.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 48' ' ' THR . . . . . 1.012 HG23 HG21 ' A' ' 92' ' ' VAL . 61.6 m -78.91 94.29 5.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 0.0 110.434 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.864 HG22 ' O ' ' A' ' 90' ' ' HIS . 28.2 m -88.63 115.61 28.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.271 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 50' ' ' TYR . . . . . 0.707 ' CE1' HG22 ' A' ' 48' ' ' THR . 11.3 m-85 -95.32 58.61 2.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 110.969 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.713 ' C ' HD11 ' A' ' 59' ' ' ILE . 55.5 mt -40.49 124.24 1.95 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 109.304 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 52' ' ' ASP . . . . . 0.716 ' O ' ' C ' ' A' ' 53' ' ' CYS . 26.7 t70 -131.0 6.77 4.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.246 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.952 ' SG ' HD12 ' A' ' 59' ' ' ILE . 38.3 m 8.74 72.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.571 1.169 . . . . 0.0 108.338 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 54' ' ' TYR . . . . . 0.702 ' CD1' ' C ' ' A' ' 53' ' ' CYS . 0.1 OUTLIER 38.02 72.4 0.13 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.464 1.102 . . . . 0.0 110.988 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 55' ' ' ASN . . . . . 0.585 ' O ' ' CB ' ' A' ' 56' ' ' ARG . 1.8 t-20 86.0 -18.32 0.35 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 56' ' ' ARG . . . . . 0.585 ' CB ' ' O ' ' A' ' 55' ' ' ASN . 0.1 OUTLIER 90.96 21.95 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 110.343 -179.953 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 15.8 mt-10 -64.44 -17.94 64.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 110.311 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.631 ' O ' HG23 ' A' ' 62' ' ' VAL . 0.0 OUTLIER -127.34 0.14 6.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 110.291 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 59' ' ' ILE . . . . . 0.952 HD12 ' SG ' ' A' ' 53' ' ' CYS . 0.2 OUTLIER -48.42 -53.13 6.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 0.0 109.342 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 60' ' ' ASP . . . . . 0.518 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.3 OUTLIER -38.43 -42.6 0.75 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 9.3 mmt85 -80.38 -42.55 22.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 110.295 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 1.055 HG13 ' HA ' ' A' ' 30' ' ' VAL . 23.5 t -64.82 -67.65 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 109.302 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 63' ' ' VAL . . . . . 0.72 HG23 HG13 ' A' ' 59' ' ' ILE . 11.1 t -44.54 -45.58 2.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 109.275 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -55.03 -42.65 81.77 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.514 1.134 . . . . 0.0 110.961 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 65' ' ' ALA . . . . . 0.698 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -74.4 -37.73 63.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 0.772 . . . . 0.0 109.286 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 66' ' ' PHE . . . . . 0.642 ' CD1' HG12 ' A' ' 62' ' ' VAL . 1.9 m-85 -55.74 -24.49 35.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 110.989 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -68.43 -57.45 5.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.329 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 12.1 mt-30 -76.71 0.99 18.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 110.315 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 69' ' ' ALA . . . . . 0.789 ' HB1' ' CD1' ' A' ' 25' ' ' ILE . . . -108.22 -8.93 15.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.265 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -52.84 -19.33 2.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -75.59 -56.29 4.66 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.505 1.128 . . . . 0.0 110.986 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.57 HG22 ' O ' ' A' ' 69' ' ' ALA . 14.4 m -56.58 -42.74 76.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.504 0.767 . . . . 0.0 109.288 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 73' ' ' PHE . . . . . 0.818 ' CD1' HD12 ' A' ' 17' ' ' ILE . 19.7 m-30 -58.53 -49.39 77.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 110.983 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 74' ' ' SER . . . . . 0.4 ' CB ' ' HG2' ' A' ' 88' ' ' GLN . 64.1 p -61.6 -36.75 81.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 110.007 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 75' ' ' ARG . . . . . 0.617 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 1.8 ttt85 -58.46 -32.91 69.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.107 . . . . 0.0 110.293 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 76' ' ' VAL . . . . . 0.975 ' CG1' HD12 ' A' ' 16' ' ' LEU . 74.2 t -59.45 -68.77 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 109.28 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.894 HD11 HG13 ' A' ' 89' ' ' ILE . 1.0 OUTLIER -53.07 -23.44 7.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 109.268 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.617 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -65.93 -57.65 7.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 43.1 t-80 -71.78 -3.78 24.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.599 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -90.56 -68.63 0.77 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 0.0 109.302 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.434 ' O ' ' O ' ' A' ' 82' ' ' TYR . 60.2 mt -116.23 -114.46 0.33 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.281 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.614 ' CD2' ' O ' ' A' ' 85' ' ' LYS . 0.4 OUTLIER -43.93 171.86 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 111.0 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 83' ' ' LEU . . . . . 0.582 ' O ' ' HB1' ' A' ' 78' ' ' ALA . 0.5 OUTLIER -70.91 -36.17 72.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.337 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 84' ' ' ALA . . . . . 0.427 ' O ' ' O ' ' A' ' 87' ' ' VAL . . . -175.51 -45.51 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.315 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 85' ' ' LYS . . . . . 0.614 ' O ' ' CD2' ' A' ' 82' ' ' TYR . 3.0 mptp? -73.91 170.6 15.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 86' ' ' ALA . . . . . 0.479 ' O ' ' HB ' ' A' ' 87' ' ' VAL . . . 69.81 7.7 6.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.307 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.788 ' CG2' HD22 ' A' ' 77' ' ' LEU . 5.8 p 177.22 108.48 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 109.261 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 88' ' ' GLN . . . . . 0.409 ' O ' ' O ' ' A' ' 89' ' ' ILE . 1.4 mt-30 -137.36 22.98 2.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.277 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.894 HG13 HD11 ' A' ' 77' ' ' LEU . 0.2 OUTLIER 61.48 142.19 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.284 179.981 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 90' ' ' HIS . . . . . 0.864 ' O ' HG22 ' A' ' 49' ' ' VAL . 3.6 t60 -105.44 144.38 32.29 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.57 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.571 ' CE2' ' HB3' ' A' ' 66' ' ' PHE . 0.3 OUTLIER -105.99 127.13 52.95 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 111.001 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 1.012 HG21 HG23 ' A' ' 48' ' ' THR . 5.1 t -139.2 149.56 23.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 109.279 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 93' ' ' LYS . . . . . 0.4 ' O ' ' OD1' ' A' ' 94' ' ' ASP . 1.8 mttt -125.27 -52.98 1.62 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.277 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 94' ' ' ASP . . . . . 0.416 ' OD1' ' NH2' ' A' ' 56' ' ' ARG . 4.4 m-20 -166.09 60.85 0.1 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -86.17 47.38 1.45 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.548 1.155 . . . . 0.0 109.309 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -160.34 28.05 0.16 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 109.345 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 97' ' ' ILE . . . . . 0.493 HG23 ' N ' ' A' ' 98' ' ' ASP . 0.6 OUTLIER -73.89 -53.38 17.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.282 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 98' ' ' ASP . . . . . 0.493 ' N ' HG23 ' A' ' 97' ' ' ILE . 0.5 OUTLIER 169.72 -31.5 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 109.32 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 99' ' ' ASN . . . . . 0.621 ' O ' ' HB3' ' A' ' 100' ' ' ALA . 4.1 t30 -166.8 39.78 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.331 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 100' ' ' ALA . . . . . 0.621 ' HB3' ' O ' ' A' ' 99' ' ' ASN . . . 78.59 159.97 0.19 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 111.044 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 2.8 mtpp . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 7' ' ' GLU . . . . . 0.549 ' HG2' ' N ' ' A' ' 8' ' ' ARG . 0.6 OUTLIER -174.55 -56.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.273 -179.951 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.549 ' N ' ' HG2' ' A' ' 7' ' ' GLU . 3.1 mtp180 45.73 -173.47 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 110.309 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 1.002 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.3 OUTLIER -58.29 -24.41 59.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.326 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -53.05 -62.51 1.61 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 110.279 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ASN . . . . . 0.477 ' CB ' ' HG3' ' A' ' 7' ' ' GLU . 0.9 OUTLIER -59.7 -29.76 68.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 -180.0 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 5.5 t0 -61.38 -48.84 79.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 1.002 HD12 ' O ' ' A' ' 9' ' ' LEU . 2.7 mp -59.53 -58.03 8.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.8 mp -47.71 -46.97 11.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.309 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 18.4 ttp85 -65.07 -24.43 67.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.548 1.155 . . . . 0.0 110.325 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.597 HD23 HG12 ' A' ' 76' ' ' VAL . 2.7 tp -61.87 -59.71 4.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 0.0 109.323 179.943 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.743 HD11 HD13 ' A' ' 89' ' ' ILE . 2.1 mm -53.27 -37.86 29.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.116 . . . . 0.0 109.278 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 9.7 t-20 -62.68 -41.07 98.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.2 -39.35 66.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 110.299 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.506 ' O ' ' CG ' ' A' ' 24' ' ' GLU . 0.4 OUTLIER -77.24 -36.77 54.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 110.404 -179.984 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.648 HG22 HG13 ' A' ' 25' ' ' ILE . 71.5 t -71.04 -4.81 4.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.547 1.154 . . . . 0.0 109.332 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.482 HD13 ' HA ' ' A' ' 22' ' ' ILE . 8.9 mm -47.01 -62.49 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.292 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 4.6 t60 -155.03 37.8 0.4 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.606 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.506 ' CG ' ' O ' ' A' ' 20' ' ' THR . 11.6 mm-40 -113.87 -16.66 12.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 110.279 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.706 HD12 ' HB1' ' A' ' 69' ' ' ALA . 6.9 mm -99.4 67.13 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' TYR . . . . . 0.577 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 11.6 m-85 -35.87 143.83 0.06 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 111.028 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.577 ' CB ' ' O ' ' A' ' 26' ' ' TYR . 25.9 t30 88.73 -19.78 0.19 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 109.304 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.476 ' O ' ' O ' ' A' ' 27' ' ' ASN . 1.2 tt0 47.89 103.08 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 110.287 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' THR . . . . . 1.028 ' O ' HG22 ' A' ' 32' ' ' THR . 0.9 OUTLIER -146.12 -74.47 0.22 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.142 . . . . 0.0 110.379 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 30' ' ' VAL . . . . . 0.977 ' HA ' HG13 ' A' ' 62' ' ' VAL . 10.3 m -39.39 -29.83 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.289 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 0.467 ' N ' ' C ' ' A' ' 29' ' ' THR . 1.1 tttt -50.68 -21.56 1.66 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 109.279 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' THR . . . . . 1.028 HG22 ' O ' ' A' ' 29' ' ' THR . 3.3 t -81.16 -34.13 32.64 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.112 . . . . 0.0 110.436 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 33' ' ' GLY . . . . . 0.511 ' O ' ' CB ' ' A' ' 34' ' ' HIS . . . -33.79 -86.4 0.01 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.493 1.12 . . . . 0.0 110.986 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.691 ' O ' ' C ' ' A' ' 35' ' ' VAL . 0.4 OUTLIER 88.24 62.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 0.757 . . . . 0.0 109.602 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.919 ' O ' HG22 ' A' ' 36' ' ' THR . 65.2 t -11.68 -73.05 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.333 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.919 HG22 ' O ' ' A' ' 35' ' ' VAL . 11.1 t 56.2 28.68 13.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 110.403 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 37' ' ' HIS . . . . . 0.679 ' H ' HG12 ' A' ' 35' ' ' VAL . 0.1 OUTLIER -168.94 -81.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.652 179.969 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.887 HG23 HG11 ' A' ' 35' ' ' VAL . 1.0 OUTLIER 64.02 146.88 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 0.0 109.278 179.935 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 39' ' ' LYS . . . . . 0.465 ' HA ' ' CE ' ' A' ' 39' ' ' LYS . 0.0 OUTLIER -127.47 86.79 2.53 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.896 HD12 ' O ' ' A' ' 43' ' ' ASP . 1.6 mm? -67.13 90.15 0.2 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.281 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 41' ' ' SER . . . . . 0.501 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 43.9 m -87.22 130.26 34.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 109.978 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.501 ' CB ' ' O ' ' A' ' 41' ' ' SER . 2.0 t0 82.21 -68.85 0.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.284 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 43' ' ' ASP . . . . . 0.896 ' O ' HD12 ' A' ' 40' ' ' LEU . 0.5 OUTLIER -169.75 -49.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 1.021 HD13 HD11 ' A' ' 81' ' ' LEU . 0.4 OUTLIER -174.52 29.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.478 HD23 ' H ' ' A' ' 87' ' ' VAL . 5.3 mt -104.04 -30.32 10.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.12 . . . . 0.0 109.305 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.48 ' CB ' ' HB2' ' A' ' 41' ' ' SER . 2.0 m-70 -126.06 88.41 2.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.606 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 47' ' ' VAL . . . . . 0.423 HG22 HD22 ' A' ' 40' ' ' LEU . 54.9 t -100.12 109.0 23.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.45 1.094 . . . . 0.0 109.308 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.802 HG23 HG21 ' A' ' 92' ' ' VAL . 1.1 m -97.99 100.35 11.68 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.123 . . . . 0.0 110.366 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.774 HG23 HD21 ' A' ' 51' ' ' LEU . 20.8 m -82.12 136.59 22.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 109.292 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 50' ' ' TYR . . . . . 0.634 ' O ' ' N ' ' A' ' 52' ' ' ASP . 4.2 m-85 -99.77 -4.6 30.26 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.55 1.156 . . . . 0.0 110.974 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.867 HD22 ' CZ ' ' A' ' 66' ' ' PHE . 1.1 mt 53.77 -78.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 52' ' ' ASP . . . . . 0.72 ' O ' ' C ' ' A' ' 53' ' ' CYS . 3.2 t70 78.85 6.04 2.3 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.318 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.835 ' HB2' HG21 ' A' ' 62' ' ' VAL . 13.3 t 9.18 -99.85 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.105 . . . . 0.0 108.266 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 54' ' ' TYR . . . . . 0.485 ' N ' ' SG ' ' A' ' 53' ' ' CYS . 2.4 m-85 -142.83 72.04 1.36 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.507 1.13 . . . . 0.0 110.998 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 55' ' ' ASN . . . . . 0.429 ' CB ' ' O ' ' A' ' 54' ' ' TYR . 1.1 t30 77.51 17.67 1.43 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 109.306 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 56' ' ' ARG . . . . . 0.636 ' HG3' HD13 ' A' ' 59' ' ' ILE . 0.0 OUTLIER 66.35 26.0 10.31 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.506 1.129 . . . . 0.0 110.277 179.964 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 -82.04 -24.71 35.18 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.459 1.099 . . . . 0.0 110.334 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.426 ' O ' ' N ' ' A' ' 61' ' ' ARG . 0.5 OUTLIER -123.25 2.25 9.16 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.522 1.139 . . . . 0.0 110.301 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 59' ' ' ILE . . . . . 0.752 HG13 HG23 ' A' ' 63' ' ' VAL . 1.1 tp -43.16 -51.34 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.438 1.086 . . . . 0.0 109.266 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 60' ' ' ASP . . . . . 0.484 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.2 OUTLIER -40.05 -38.43 0.73 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.255 -179.957 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 61' ' ' ARG . . . . . 0.426 ' N ' ' O ' ' A' ' 58' ' ' GLN . 3.0 mmm180 -80.18 -42.46 23.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.441 1.088 . . . . 0.0 110.289 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 0.977 HG13 ' HA ' ' A' ' 30' ' ' VAL . 21.6 t -65.7 -65.3 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 63' ' ' VAL . . . . . 0.752 HG23 HG13 ' A' ' 59' ' ' ILE . 95.2 t -50.88 -38.94 18.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.313 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -61.97 -35.08 90.87 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.489 1.118 . . . . 0.0 111.058 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 65' ' ' ALA . . . . . 0.585 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.11 -42.76 36.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 0.749 . . . . 0.0 109.32 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 66' ' ' PHE . . . . . 0.867 ' CZ ' HD22 ' A' ' 51' ' ' LEU . 3.7 m-85 -56.38 -23.49 38.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 110.946 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 53.7 t30 -76.86 41.5 0.28 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.287 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 68' ' ' GLN . . . . . 0.474 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 8.1 pt20 178.64 -29.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 110.357 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 69' ' ' ALA . . . . . 0.706 ' HB1' HD12 ' A' ' 25' ' ' ILE . . . -76.02 -19.79 58.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 3.0 pttp -47.99 -21.4 0.44 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 109.339 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.439 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -61.85 -51.81 54.66 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.523 1.139 . . . . 0.0 110.982 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.726 ' O ' HG23 ' A' ' 76' ' ' VAL . 16.3 m -71.53 -40.78 72.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.51 0.771 . . . . 0.0 109.35 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 73' ' ' PHE . . . . . 0.632 ' CD1' HD12 ' A' ' 17' ' ' ILE . 17.8 m-30 -57.08 -56.73 17.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 111.018 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 74' ' ' SER . . . . . 0.496 ' O ' ' CB ' ' A' ' 78' ' ' ALA . 8.4 m -58.27 -28.95 65.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 0.0 110.034 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 75' ' ' ARG . . . . . . . . . . . . . 4.0 ttm180 -73.12 -25.84 61.0 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.089 . . . . 0.0 110.298 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 76' ' ' VAL . . . . . 0.726 HG23 ' O ' ' A' ' 72' ' ' VAL . 84.1 t -65.25 -57.23 11.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 1.064 HD13 HG22 ' A' ' 87' ' ' VAL . 0.4 OUTLIER -71.18 -43.15 68.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 109.292 -179.971 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.496 ' CB ' ' O ' ' A' ' 74' ' ' SER . . . -53.03 -41.03 64.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 0.0 109.275 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 79' ' ' HIS . . . . . 0.415 ' C ' ' O ' ' A' ' 78' ' ' ALA . 20.2 t-160 -38.27 -31.02 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.639 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 80' ' ' ASN . . . . . 0.454 ' N ' ' O ' ' A' ' 78' ' ' ALA . 4.2 m-20 -119.76 -73.84 0.63 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.346 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 1.021 HD11 HD13 ' A' ' 44' ' ' LEU . 0.1 OUTLIER -38.0 -90.98 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.334 179.995 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.47 ' O ' ' HB3' ' A' ' 83' ' ' LEU . 0.4 OUTLIER 71.27 -139.9 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.095 . . . . 0.0 111.003 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 83' ' ' LEU . . . . . 0.845 HD23 ' N ' ' A' ' 84' ' ' ALA . 7.2 tt 71.32 165.06 0.29 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 84' ' ' ALA . . . . . 0.845 ' N ' HD23 ' A' ' 83' ' ' LEU . . . -29.4 -68.16 0.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 85' ' ' LYS . . . . . 0.518 ' H ' HD23 ' A' ' 83' ' ' LEU . 0.0 OUTLIER -52.51 -76.6 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 86' ' ' ALA . . . . . 0.495 ' HB2' ' O ' ' A' ' 83' ' ' LEU . . . 62.84 94.61 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 109.288 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 1.064 HG22 HD13 ' A' ' 77' ' ' LEU . 0.2 OUTLIER -35.42 140.89 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 109.341 179.969 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 88' ' ' GLN . . . . . 0.475 ' HA ' ' CB ' ' A' ' 74' ' ' SER . 0.6 OUTLIER -125.88 -1.26 7.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 110.325 179.978 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.743 HD13 HD11 ' A' ' 17' ' ' ILE . 1.6 mt 60.64 129.89 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 90' ' ' HIS . . . . . 0.409 ' O ' ' HA ' ' A' ' 48' ' ' THR . 63.6 t-80 -117.01 124.39 49.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.588 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.651 ' CD1' HG13 ' A' ' 63' ' ' VAL . 8.0 p90 -74.09 147.8 42.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.984 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 0.802 HG21 HG23 ' A' ' 48' ' ' THR . 44.2 t -153.73 165.09 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.493 1.121 . . . . 0.0 109.283 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 93' ' ' LYS . . . . . 0.478 ' N ' HG12 ' A' ' 92' ' ' VAL . 0.0 OUTLIER -124.68 -53.28 1.68 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.145 . . . . 0.0 109.331 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 94' ' ' ASP . . . . . 0.406 ' O ' ' C ' ' A' ' 95' ' ' LYS . 5.9 t0 -157.28 50.68 0.46 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.11 . . . . 0.0 109.256 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 94' ' ' ASP . 22.2 tttt 39.77 54.07 2.54 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.105 . . . . 0.0 109.312 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 96' ' ' ALA . . . . . 0.528 ' O ' ' N ' ' A' ' 99' ' ' ASN . . . 53.33 65.07 1.62 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 97' ' ' ILE . . . . . 0.712 HD12 ' H ' ' A' ' 100' ' ' ALA . 1.4 pp 33.08 69.55 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.337 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 98' ' ' ASP . . . . . 0.492 ' O ' ' C ' ' A' ' 99' ' ' ASN . 54.9 m-20 38.07 46.6 0.85 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.276 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 99' ' ' ASN . . . . . 0.528 ' N ' ' O ' ' A' ' 96' ' ' ALA . 3.4 m120 33.46 60.46 0.48 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.337 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 100' ' ' ALA . . . . . 0.712 ' H ' HD12 ' A' ' 97' ' ' ILE . . . -112.43 163.0 14.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 2.1 ttp . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 111.015 -179.979 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.538 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 3.1 tptm . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' GLU . . . . . 0.538 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 20.0 mt-10 -166.65 -71.16 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 110.31 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 65.18 -152.67 0.27 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.296 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.719 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.6 OUTLIER -68.8 -34.17 75.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.565 ' O ' HD13 ' A' ' 14' ' ' ILE . 0.3 OUTLIER -46.58 -53.75 10.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 110.306 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ASN . . . . . 0.468 ' O ' ' C ' ' A' ' 12' ' ' ASP . 2.7 t30 -66.17 -56.82 9.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.314 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' ASP . . . . . 0.468 ' C ' ' O ' ' A' ' 11' ' ' ASN . 0.6 OUTLIER -35.34 -39.8 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.421 1.075 . . . . 0.0 109.297 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.719 HD12 ' O ' ' A' ' 9' ' ' LEU . 4.9 mt -71.33 -56.47 10.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.565 HD13 ' O ' ' A' ' 10' ' ' GLU . 1.7 mp -47.88 -55.16 2.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.296 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.2 ttm180 -61.34 -26.94 68.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 110.273 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.688 HD23 ' CG1' ' A' ' 76' ' ' VAL . 2.1 tp -58.17 -72.72 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.329 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.563 HD11 ' CD1' ' A' ' 89' ' ' ILE . 1.3 mm -46.93 -29.1 1.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 -65.27 -53.18 47.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.337 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.16 -26.55 11.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 110.29 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.698 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.6 OUTLIER -72.67 -70.45 0.35 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 110.387 179.965 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.698 ' N ' HG22 ' A' ' 20' ' ' THR . 22.0 t -40.98 -26.77 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 0.0 109.281 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.474 ' HA ' HD13 ' A' ' 22' ' ' ILE . 9.3 mm -68.38 -60.46 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.095 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -94.15 20.77 7.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.433 1.083 . . . . 0.0 109.61 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.514 ' N ' ' O ' ' A' ' 20' ' ' THR . 11.8 mp0 -153.06 -174.63 5.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 0.0 110.281 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.757 HG21 HG22 ' A' ' 30' ' ' VAL . 1.9 mm 53.46 65.27 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' TYR . . . . . 0.508 ' O ' ' CG ' ' A' ' 27' ' ' ASN . 8.4 m-85 -62.79 93.44 0.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 111.007 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.508 ' CG ' ' O ' ' A' ' 26' ' ' TYR . 0.9 OUTLIER 155.11 0.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 109.332 -179.962 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.41 ' C ' ' O ' ' A' ' 27' ' ' ASN . 15.8 pt-20 36.52 41.86 0.18 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 110.25 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.845 HG23 ' HG3' ' A' ' 61' ' ' ARG . 0.8 OUTLIER -85.75 -76.31 0.34 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.531 1.145 . . . . 0.0 110.389 -179.984 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 30' ' ' VAL . . . . . 1.038 ' HA ' HG13 ' A' ' 62' ' ' VAL . 2.9 m -46.0 -25.25 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 0.429 ' N ' ' C ' ' A' ' 29' ' ' THR . 0.0 OUTLIER -54.71 -17.89 3.98 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.531 1.145 . . . . 0.0 109.252 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 32' ' ' THR . . . . . 0.723 HG22 ' O ' ' A' ' 29' ' ' THR . 8.5 t -75.09 -42.43 56.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.38 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 33' ' ' GLY . . . . . 0.51 ' O ' ' CB ' ' A' ' 34' ' ' HIS . . . -53.23 -84.97 0.02 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.478 1.112 . . . . 0.0 110.99 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.51 ' CB ' ' O ' ' A' ' 33' ' ' GLY . 4.1 t-80 88.6 4.22 0.23 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 0.753 . . . . 0.0 109.565 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.81 HG11 HG23 ' A' ' 38' ' ' VAL . 7.1 t 67.24 -68.63 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.332 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.76 HG23 ' C ' ' A' ' 35' ' ' VAL . 0.7 OUTLIER 67.74 11.55 8.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 110.397 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 37' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -151.75 -80.9 0.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 109.605 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.816 HG23 HG12 ' A' ' 49' ' ' VAL . 0.5 OUTLIER 66.16 124.32 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.88 98.15 6.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.276 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.587 HD22 HG22 ' A' ' 47' ' ' VAL . 0.4 OUTLIER -62.65 98.03 0.11 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 179.952 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 41' ' ' SER . . . . . 0.489 ' CB ' ' O ' ' A' ' 46' ' ' HIS . 2.5 t -87.15 125.4 34.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 110.011 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.451 ' HB2' ' O ' ' A' ' 41' ' ' SER . 0.5 OUTLIER 66.48 -87.88 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 109.294 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 43' ' ' ASP . . . . . 0.458 ' O ' ' CB ' ' A' ' 44' ' ' LEU . 5.5 m-20 -167.61 61.39 0.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.554 HD23 HD21 ' A' ' 40' ' ' LEU . 0.5 OUTLIER 85.23 -7.52 0.88 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.317 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.531 HD23 ' C ' ' A' ' 86' ' ' ALA . 0.4 OUTLIER -58.69 -41.76 87.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 -179.958 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.489 ' O ' ' CB ' ' A' ' 41' ' ' SER . 22.9 m80 -142.63 91.1 2.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.595 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 47' ' ' VAL . . . . . 0.587 HG22 HD22 ' A' ' 40' ' ' LEU . 24.8 t -85.45 94.59 4.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.574 ' CG2' HG21 ' A' ' 92' ' ' VAL . 16.4 m -79.28 99.08 6.92 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 0.0 110.381 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.816 HG12 HG23 ' A' ' 38' ' ' VAL . 35.8 m -86.38 128.24 39.63 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.097 . . . . 0.0 109.252 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 50' ' ' TYR . . . . . 0.434 ' N ' HG13 ' A' ' 35' ' ' VAL . 5.7 m-85 -86.96 12.14 11.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 111.004 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.917 HD22 ' CZ ' ' A' ' 66' ' ' PHE . 6.5 mt 40.76 -102.55 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.146 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 52' ' ' ASP . . . . . 0.444 ' O ' ' O ' ' A' ' 33' ' ' GLY . 0.3 OUTLIER 76.41 96.43 0.07 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 0.0 109.328 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.409 ' HA ' ' HA2' ' A' ' 33' ' ' GLY . 23.0 p -82.25 174.45 11.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 108.286 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 54' ' ' TYR . . . . . 0.659 ' CD1' ' ND2' ' A' ' 55' ' ' ASN . 0.0 OUTLIER -83.06 28.25 0.52 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.105 . . . . 0.0 110.959 -179.952 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 55' ' ' ASN . . . . . 0.659 ' ND2' ' CD1' ' A' ' 54' ' ' TYR . 71.4 m-80 -164.22 -113.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.313 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 2.6 tpt180 178.28 -31.85 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 0.0 110.294 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.529 ' CG ' ' OE1' ' A' ' 58' ' ' GLN . 13.2 pt-20 -81.65 16.75 1.64 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 110.331 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.688 ' O ' ' HG2' ' A' ' 61' ' ' ARG . 0.0 OUTLIER -118.8 -39.04 3.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.509 1.13 . . . . 0.0 110.313 -179.958 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 59' ' ' ILE . . . . . 0.5 ' C ' ' O ' ' A' ' 58' ' ' GLN . 0.4 OUTLIER -31.78 -48.87 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 179.969 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 60' ' ' ASP . . . . . 0.435 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.8 OUTLIER -41.53 -45.92 3.39 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 1.113 . . . . 0.0 109.32 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 61' ' ' ARG . . . . . 0.845 ' HG3' HG23 ' A' ' 29' ' ' THR . 12.0 ptt180 -78.56 -29.59 46.37 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 110.276 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 1.038 HG13 ' HA ' ' A' ' 30' ' ' VAL . 14.5 t -69.99 -63.3 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.104 . . . . 0.0 109.335 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 63' ' ' VAL . . . . . 0.509 HG21 ' HE3' ' A' ' 93' ' ' LYS . 53.5 t -54.38 -40.28 47.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 109.3 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -67.4 -32.33 79.05 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.504 1.128 . . . . 0.0 111.054 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 65' ' ' ALA . . . . . 0.529 ' HB3' HG12 ' A' ' 30' ' ' VAL . . . -77.22 -44.01 31.55 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 0.751 . . . . 0.0 109.336 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 66' ' ' PHE . . . . . 0.917 ' CZ ' HD22 ' A' ' 51' ' ' LEU . 2.0 m-85 -56.19 -27.2 53.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 111.043 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -72.84 -41.71 64.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 11.6 mt-30 -76.65 -17.63 59.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.465 1.103 . . . . 0.0 110.278 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 69' ' ' ALA . . . . . 0.609 ' O ' ' N ' ' A' ' 71' ' ' GLY . . . -79.54 -77.84 0.17 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 70' ' ' LYS . . . . . 0.578 ' O ' ' C ' ' A' ' 71' ' ' GLY . 3.7 ttmt 33.71 -90.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.289 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.609 ' N ' ' O ' ' A' ' 69' ' ' ALA . . . -20.39 -55.33 0.01 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.46 1.1 . . . . 0.0 111.0 -179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.733 HG23 ' H ' ' A' ' 73' ' ' PHE . 13.5 m -56.47 -64.16 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.509 0.77 . . . . 0.0 109.31 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 73' ' ' PHE . . . . . 0.733 ' H ' HG23 ' A' ' 72' ' ' VAL . 15.1 m-30 -48.18 -52.6 20.12 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 111.021 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 8.7 t -56.34 -32.79 65.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 109.986 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 75' ' ' ARG . . . . . 0.773 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 1.3 ttp180 -60.98 -36.98 80.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.306 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 76' ' ' VAL . . . . . 0.688 ' CG1' HD23 ' A' ' 16' ' ' LEU . 94.7 t -54.53 -67.84 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.956 HD11 HG13 ' A' ' 89' ' ' ILE . 0.6 OUTLIER -54.74 -25.05 25.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.346 179.989 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.773 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -58.94 -45.44 90.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.324 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -46.89 -27.85 1.39 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.536 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 66.6 m-20 -98.67 -85.11 0.39 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.517 1.136 . . . . 0.0 109.281 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.513 ' HB2' HG11 ' A' ' 87' ' ' VAL . 30.1 mt -93.5 -166.38 1.5 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.521 ' O ' ' CB ' ' A' ' 83' ' ' LEU . 0.9 OUTLIER -165.85 168.49 15.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 111.04 179.951 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 83' ' ' LEU . . . . . 0.521 ' CB ' ' O ' ' A' ' 82' ' ' TYR . 0.1 OUTLIER 89.26 136.99 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 109.271 179.965 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -45.96 -69.27 0.14 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.288 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.23 68.46 0.5 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 86' ' ' ALA . . . . . 0.553 ' O ' HG13 ' A' ' 87' ' ' VAL . . . -168.21 -46.12 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.553 HG13 ' O ' ' A' ' 86' ' ' ALA . 30.8 m -157.47 139.03 5.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.281 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 29.8 tt0 -178.32 122.48 0.1 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 110.324 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.956 HG13 HD11 ' A' ' 77' ' ' LEU . 19.3 mt -74.68 125.62 34.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 109.314 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 90' ' ' HIS . . . . . 0.603 ' O ' HG22 ' A' ' 49' ' ' VAL . 51.7 t-80 -100.98 136.75 40.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.613 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 91' ' ' PHE . . . . . 0.541 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.3 p90 -94.35 136.64 34.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 111.0 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 0.574 HG21 ' CG2' ' A' ' 48' ' ' THR . 3.2 t -137.52 164.88 28.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.286 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 93' ' ' LYS . . . . . 0.517 ' N ' ' CG1' ' A' ' 92' ' ' VAL . 2.5 ptpt -151.6 -44.24 0.11 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.278 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 94' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -173.25 60.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 109.272 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 3.0 tptt -81.85 47.8 1.14 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.562 1.164 . . . . 0.0 109.298 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -80.49 -24.59 39.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.332 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.2 pt -149.74 23.12 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.121 . . . . 0.0 109.335 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 28.4 t0 71.57 15.6 6.03 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.483 1.114 . . . . 0.0 109.256 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 17.2 t30 47.03 75.1 0.13 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 109.268 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -102.5 -51.27 3.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.125 . . . . 0.0 109.262 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 14.1 ptm . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.482 1.114 . . . . 0.0 110.988 -179.998 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 7.5 mt-10 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.321 -0.252 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 49.09 -168.79 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 110.271 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.506 ' O ' ' CB ' ' A' ' 12' ' ' ASP . 0.4 OUTLIER -42.75 -42.8 3.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.562 1.163 . . . . 0.0 109.347 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.684 ' HA ' HD12 ' A' ' 13' ' ' ILE . 15.3 tt0 -40.79 -67.92 0.21 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 110.311 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 9.3 t30 -47.86 -34.14 8.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.298 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' ASP . . . . . 0.506 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 1.0 OUTLIER -61.02 -47.73 85.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.293 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.684 HD12 ' HA ' ' A' ' 10' ' ' GLU . 3.2 mt -60.97 -41.46 89.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.547 1.154 . . . . 0.0 109.295 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.463 ' CG1' HG11 ' A' ' 38' ' ' VAL . 1.5 mp -60.62 -46.09 96.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.316 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 12.2 ttt180 -67.11 -24.69 65.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.327 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.749 HD23 ' CG1' ' A' ' 76' ' ' VAL . 0.2 OUTLIER -63.18 -62.08 1.94 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 109.301 179.963 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.799 HD12 ' CD1' ' A' ' 73' ' ' PHE . 1.4 mm -51.98 -34.36 17.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 46.7 t30 -63.91 -51.84 62.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.33 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -49.0 -30.36 5.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 0.0 110.283 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.638 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.3 OUTLIER -74.28 -62.77 1.4 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.443 1.09 . . . . 0.0 110.4 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.638 ' N ' HG22 ' A' ' 20' ' ' THR . 77.6 t -38.57 -30.22 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 109.345 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.535 ' O ' ' CB ' ' A' ' 23' ' ' HIS . 46.6 mm -71.59 100.17 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 0.0 109.289 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.535 ' CB ' ' O ' ' A' ' 22' ' ' ILE . 0.8 OUTLIER 90.99 -7.59 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.591 180.0 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.404 ' HB2' ' O ' ' A' ' 20' ' ' THR . 58.6 mm-40 -116.74 179.63 3.96 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 110.279 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.771 HG21 HG22 ' A' ' 30' ' ' VAL . 4.7 mm 70.29 88.89 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 109.331 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 3.2 m-85 -37.8 122.05 0.95 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 111.008 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . 0.427 ' O ' ' C ' ' A' ' 28' ' ' GLU . 15.2 t30 59.44 94.35 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.427 ' C ' ' O ' ' A' ' 27' ' ' ASN . 1.5 tm-20 -35.96 121.53 0.66 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 110.318 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 1.017 ' O ' HG22 ' A' ' 32' ' ' THR . 0.9 OUTLIER -146.51 -67.8 0.27 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 110.398 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' VAL . . . . . 0.982 ' HA ' HG13 ' A' ' 62' ' ' VAL . 16.4 m -54.33 -18.9 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.77 -15.98 14.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . 1.017 HG22 ' O ' ' A' ' 29' ' ' THR . 10.1 t -93.93 -28.7 15.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.1 . . . . 0.0 110.388 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . 0.431 ' O ' ' CB ' ' A' ' 34' ' ' HIS . . . -37.15 -92.0 0.01 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.499 1.124 . . . . 0.0 111.009 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.431 ' CB ' ' O ' ' A' ' 33' ' ' GLY . 0.9 OUTLIER 82.32 85.98 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 0.775 . . . . 0.0 109.595 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.889 HG11 ' HB ' ' A' ' 38' ' ' VAL . 3.2 t -64.23 156.76 5.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.272 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 0.422 ' O ' ' OG1' ' A' ' 36' ' ' THR . 0.0 OUTLIER -132.4 8.02 4.25 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 110.393 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' HIS . . . . . 0.636 ' H ' HG12 ' A' ' 35' ' ' VAL . 1.6 t-160 -145.53 -64.39 0.33 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.615 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.889 ' HB ' HG11 ' A' ' 35' ' ' VAL . 2.8 p 40.19 90.66 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.98 128.73 33.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.518 1.136 . . . . 0.0 109.287 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.943 HD12 ' O ' ' A' ' 43' ' ' ASP . 2.2 mm? -90.64 114.11 26.32 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . 0.508 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 0.2 OUTLIER -87.44 109.01 19.27 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.543 1.152 . . . . 0.0 109.977 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . 0.508 ' CB ' ' O ' ' A' ' 41' ' ' SER . 0.8 OUTLIER 82.12 -69.32 0.07 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 109.349 -179.962 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . 0.943 ' O ' HD12 ' A' ' 40' ' ' LEU . 3.4 t0 -169.84 -53.25 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.333 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.905 HD23 ' O ' ' A' ' 43' ' ' ASP . 1.8 mt -149.89 18.87 0.89 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 109.316 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.54 HD23 ' C ' ' A' ' 86' ' ' ALA . 1.2 mt -75.57 -60.54 2.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.363 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.504 ' HB2' ' CB ' ' A' ' 41' ' ' SER . 9.4 m-70 -126.46 145.93 50.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 109.61 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' VAL . . . . . 0.7 HG12 HG23 ' A' ' 38' ' ' VAL . 3.8 t -132.29 97.43 2.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.102 . . . . 0.0 109.303 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.987 HG23 ' CG2' ' A' ' 92' ' ' VAL . 22.4 m -79.28 83.9 5.27 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 1.112 . . . . 0.0 110.379 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.474 HG23 ' O ' ' A' ' 49' ' ' VAL . 34.5 m -78.99 111.22 15.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 0.0 109.265 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' TYR . . . . . . . . . . . . . 3.5 m-85 -67.09 -28.44 68.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 111.021 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.639 HD11 ' CE1' ' A' ' 66' ' ' PHE . 6.0 mt 63.22 137.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.445 1.091 . . . . 0.0 109.257 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 7.8 t0 -152.99 73.5 1.0 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.301 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 20.1 p -71.06 -148.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 108.326 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 1.5 m-85 -43.67 -64.65 0.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 111.003 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . 0.425 ' O ' ' CB ' ' A' ' 56' ' ' ARG . 4.4 t30 -167.51 35.02 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 0.0 109.338 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . 0.425 ' CB ' ' O ' ' A' ' 55' ' ' ASN . 0.4 OUTLIER 78.44 -0.51 2.53 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.51 1.131 . . . . 0.0 110.305 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -81.77 -12.62 58.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.461 1.1 . . . . 0.0 110.314 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -120.72 -5.91 9.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.314 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 59' ' ' ILE . . . . . 0.592 HG13 HG23 ' A' ' 63' ' ' VAL . 0.6 OUTLIER -46.76 -52.69 3.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 60' ' ' ASP . . . . . 0.482 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 1.0 OUTLIER -40.69 -36.99 0.67 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.433 1.083 . . . . 0.0 109.328 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 61' ' ' ARG . . . . . 0.423 ' O ' HG21 ' A' ' 29' ' ' THR . 0.3 OUTLIER -80.95 -45.08 17.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 110.294 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 0.982 HG13 ' HA ' ' A' ' 30' ' ' VAL . 25.1 t -64.75 -64.88 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.493 1.121 . . . . 0.0 109.273 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 63' ' ' VAL . . . . . 0.765 HG21 ' HD3' ' A' ' 93' ' ' LYS . 56.0 t -48.57 -45.79 14.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -60.0 -30.08 69.34 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.467 1.104 . . . . 0.0 111.0 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 65' ' ' ALA . . . . . 0.576 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.13 -43.26 34.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 0.764 . . . . 0.0 109.314 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 66' ' ' PHE . . . . . 0.639 ' CE1' HD11 ' A' ' 51' ' ' LEU . 7.4 m-85 -56.04 -25.93 46.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.154 . . . . 0.0 111.04 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -60.53 -57.56 12.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.284 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 14.0 pt20 -76.65 -25.32 53.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.143 . . . . 0.0 110.296 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . 0.698 ' HB1' ' CD1' ' A' ' 25' ' ' ILE . . . -80.15 -1.5 40.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.565 1.165 . . . . 0.0 109.316 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 29.4 tttt -63.18 -12.64 29.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.278 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -80.02 -60.39 2.43 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.515 1.134 . . . . 0.0 111.048 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.49 HG21 ' CD1' ' A' ' 25' ' ' ILE . 18.2 m -56.63 -48.07 81.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.49 0.759 . . . . 0.0 109.286 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 73' ' ' PHE . . . . . 0.83 ' HB3' HD12 ' A' ' 89' ' ' ILE . 20.0 m-30 -52.56 -57.39 10.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 110.993 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 5.6 m -54.86 -30.25 57.37 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.997 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 75' ' ' ARG . . . . . 0.591 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 0.2 OUTLIER -66.73 -33.88 76.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.141 . . . . 0.0 110.305 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 76' ' ' VAL . . . . . 0.749 ' CG1' HD23 ' A' ' 16' ' ' LEU . 97.6 t -52.35 -63.83 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.15 . . . . 0.0 109.314 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.521 HD11 HG13 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -60.04 -24.35 64.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.285 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.591 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -66.36 -36.44 82.89 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 30.7 t60 -49.64 -21.98 1.19 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.446 1.091 . . . . 0.0 109.569 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 62.0 m-80 -102.32 -79.1 0.53 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 109.297 -179.934 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.761 HD22 ' HB1' ' A' ' 86' ' ' ALA . 0.0 OUTLIER -76.9 -163.52 0.35 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 179.946 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 82' ' ' TYR . . . . . 0.488 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 11.0 p90 -173.74 71.17 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 111.005 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 0.959 HD23 ' N ' ' A' ' 84' ' ' ALA . 5.5 tt -163.79 143.53 8.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.135 . . . . 0.0 109.29 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . 0.959 ' N ' HD23 ' A' ' 83' ' ' LEU . . . -53.48 -70.08 0.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 13.4 mmtt -80.95 72.0 7.93 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.545 1.153 . . . . 0.0 109.327 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 86' ' ' ALA . . . . . 0.761 ' HB1' HD22 ' A' ' 81' ' ' LEU . . . -159.53 -43.96 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.537 ' O ' ' CB ' ' A' ' 88' ' ' GLN . 1.0 OUTLIER -141.31 155.38 20.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.086 . . . . 0.0 109.301 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . 0.537 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 3.7 mt-30 158.25 142.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 110.286 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.83 HD12 ' HB3' ' A' ' 73' ' ' PHE . 54.9 mt -98.96 147.76 6.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.148 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . 0.43 ' O ' ' O ' ' A' ' 47' ' ' VAL . 3.3 t-160 -126.25 128.8 47.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.601 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 91' ' ' PHE . . . . . 0.567 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.0 OUTLIER -79.8 135.38 36.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 110.959 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 92' ' ' VAL . . . . . 0.987 ' CG2' HG23 ' A' ' 48' ' ' THR . 6.0 t -139.77 152.87 22.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . 0.765 ' HD3' HG21 ' A' ' 63' ' ' VAL . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 109.34 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' GLU . . . . . 0.403 ' O ' ' ND2' ' A' ' 11' ' ' ASN . 9.6 mt-10 . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.266 -0.272 . . . . 0.0 110.266 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.481 ' CG ' ' H ' ' A' ' 9' ' ' LEU . 0.0 OUTLIER -61.86 -104.54 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 110.317 179.979 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.497 ' O ' ' CB ' ' A' ' 12' ' ' ASP . 0.4 OUTLIER -45.71 -47.11 15.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.492 ' HA ' HD12 ' A' ' 13' ' ' ILE . 1.1 mp0 -37.71 -68.41 0.15 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 110.326 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . 0.403 ' ND2' ' O ' ' A' ' 7' ' ' GLU . 53.8 m-20 -46.47 -37.99 8.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 109.338 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' ASP . . . . . 0.774 ' O ' HD23 ' A' ' 16' ' ' LEU . 1.2 t70 -57.51 -50.58 72.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.1 . . . . 0.0 109.327 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.492 HD12 ' HA ' ' A' ' 10' ' ' GLU . 2.9 mt -60.41 -35.14 60.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.321 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.1 mp -63.44 -45.71 97.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.495 1.122 . . . . 0.0 109.299 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 3.5 ttt180 -69.01 -22.67 64.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 110.276 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.774 HD23 ' O ' ' A' ' 12' ' ' ASP . 3.5 mm? -65.67 -57.38 8.21 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.098 . . . . 0.0 109.318 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.712 ' O ' HG23 ' A' ' 21' ' ' VAL . 1.9 mm -56.61 -33.68 40.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 4.1 t-20 -67.07 -43.34 82.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.268 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.02 -36.7 63.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 1.088 . . . . 0.0 110.309 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -77.39 -38.88 48.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.145 . . . . 0.0 110.355 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.712 HG23 ' O ' ' A' ' 17' ' ' ILE . 92.3 t -68.56 -7.9 8.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.443 ' HA ' HD13 ' A' ' 22' ' ' ILE . 18.1 mm -47.23 -60.66 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 109.323 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 18.8 t-160 -150.35 27.51 0.75 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 109.6 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.515 ' CA ' ' OE1' ' A' ' 24' ' ' GLU . 0.1 OUTLIER -122.25 33.1 5.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.451 1.094 . . . . 0.0 110.266 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.907 HG21 HG22 ' A' ' 30' ' ' VAL . 25.2 mm -144.7 95.87 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.105 . . . . 0.0 109.279 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' TYR . . . . . 0.501 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 4.0 t80 -35.04 95.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.995 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . 0.501 ' CB ' ' O ' ' A' ' 26' ' ' TYR . 5.4 t30 81.99 131.02 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.431 1.082 . . . . 0.0 109.317 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 20.4 mt-10 -67.88 61.61 0.07 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.31 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 1.003 ' O ' HG22 ' A' ' 32' ' ' THR . 1.1 m -87.76 -76.0 0.39 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 110.402 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' VAL . . . . . 1.023 ' HA ' HG13 ' A' ' 62' ' ' VAL . 3.9 m -51.38 -21.49 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 0.0 109.345 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . 0.409 ' HB2' ' CG1' ' A' ' 21' ' ' VAL . 4.0 tttt -59.34 -15.73 18.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . 1.003 HG22 ' O ' ' A' ' 29' ' ' THR . 9.0 t -93.42 -33.7 13.74 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.445 1.091 . . . . 0.0 110.444 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . 0.532 ' HA3' HG11 ' A' ' 62' ' ' VAL . . . -59.89 157.43 26.54 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.477 1.11 . . . . 0.0 111.031 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.543 ' O ' ' CB ' ' A' ' 52' ' ' ASP . 0.0 OUTLIER -156.5 114.62 3.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 0.78 . . . . 0.0 109.566 179.975 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.748 ' C ' HG23 ' A' ' 36' ' ' THR . 40.4 t -63.44 -62.74 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 0.748 HG23 ' C ' ' A' ' 35' ' ' VAL . 0.6 OUTLIER 64.97 9.49 5.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.097 . . . . 0.0 110.409 -179.984 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' HIS . . . . . 0.602 ' H ' HG12 ' A' ' 35' ' ' VAL . 1.5 t-80 -161.02 43.42 0.17 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.639 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.536 HG23 HG12 ' A' ' 49' ' ' VAL . 9.4 p -73.37 122.81 27.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.092 . . . . 0.0 109.375 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . 0.498 ' CE ' ' O ' ' A' ' 40' ' ' LEU . 0.0 OUTLIER -86.41 98.43 11.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.271 -179.949 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 1.007 ' CD2' HG22 ' A' ' 47' ' ' VAL . 0.3 OUTLIER -90.4 129.25 36.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 179.98 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . 0.608 ' N ' HD13 ' A' ' 40' ' ' LEU . 1.2 t -152.97 148.68 27.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.96 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . 0.59 ' O ' ' CB ' ' A' ' 43' ' ' ASP . 9.3 t0 82.92 15.22 0.37 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 109.296 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . 0.59 ' CB ' ' O ' ' A' ' 42' ' ' ASP . 16.7 t0 89.45 -32.57 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.268 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.615 ' O ' HG23 ' A' ' 47' ' ' VAL . 0.9 OUTLIER 168.67 -30.82 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 179.981 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 1.01 HD22 ' O ' ' A' ' 86' ' ' ALA . 0.1 OUTLIER -35.22 -38.17 0.09 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.299 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.416 ' N ' ' O ' ' A' ' 44' ' ' LEU . 31.7 m-70 -119.38 125.64 49.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 109.574 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' VAL . . . . . 1.007 HG22 ' CD2' ' A' ' 40' ' ' LEU . 76.2 t -137.06 98.73 1.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 109.319 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.681 HG22 ' CE1' ' A' ' 50' ' ' TYR . 1.1 m -85.15 112.07 20.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 110.435 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.641 HG23 ' O ' ' A' ' 49' ' ' VAL . 16.3 m -107.71 97.82 6.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.527 1.142 . . . . 0.0 109.318 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' TYR . . . . . 0.681 ' CE1' HG22 ' A' ' 48' ' ' THR . 43.8 m-85 -67.72 -28.44 67.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.992 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 1.018 HD11 ' CE1' ' A' ' 66' ' ' PHE . 5.5 mt 68.75 140.32 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' ASP . . . . . 0.543 ' CB ' ' O ' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -147.25 60.98 1.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.276 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.774 ' SG ' HG21 ' A' ' 62' ' ' VAL . 5.9 m -60.7 -160.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.469 1.106 . . . . 0.0 108.282 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . 0.606 ' CD1' ' OE1' ' A' ' 58' ' ' GLN . 1.3 m-85 -36.46 -68.66 0.13 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 110.954 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 63.2 t-20 -167.58 -43.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.444 1.09 . . . . 0.0 109.26 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -177.54 -36.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 110.327 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -62.8 -14.97 51.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 110.304 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.606 ' OE1' ' CD1' ' A' ' 54' ' ' TYR . 0.1 OUTLIER -110.53 -37.15 5.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 110.305 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 59' ' ' ILE . . . . . 0.646 HG13 HG23 ' A' ' 63' ' ' VAL . 0.2 OUTLIER -42.19 -53.97 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 109.34 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 60' ' ' ASP . . . . . 0.505 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 30.4 m-20 -41.34 -38.96 1.3 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 61' ' ' ARG . . . . . 0.426 ' N ' ' O ' ' A' ' 58' ' ' GLN . 5.7 mmp_? -78.78 -47.01 17.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 110.333 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 1.023 HG13 ' HA ' ' A' ' 30' ' ' VAL . 13.1 t -64.59 -67.59 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.452 1.095 . . . . 0.0 109.31 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 63' ' ' VAL . . . . . 0.646 HG23 HG13 ' A' ' 59' ' ' ILE . 87.3 t -48.38 -41.25 10.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.232 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -59.89 -36.96 91.8 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.536 1.148 . . . . 0.0 111.032 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 65' ' ' ALA . . . . . 0.641 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.07 -41.71 41.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 0.753 . . . . 0.0 109.315 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 66' ' ' PHE . . . . . 1.018 ' CE1' HD11 ' A' ' 51' ' ' LEU . 5.0 m-85 -56.1 -25.11 44.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 111.031 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . 0.417 ' O ' ' HB3' ' A' ' 68' ' ' GLN . 52.5 m-20 -77.75 43.81 0.43 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.156 . . . . 0.0 109.289 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 68' ' ' GLN . . . . . 0.468 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 10.9 pt20 176.04 -27.67 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 110.287 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . 0.724 ' HB1' ' CD1' ' A' ' 25' ' ' ILE . . . -75.99 -24.06 55.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . 0.441 ' HA ' ' CD2' ' A' ' 73' ' ' PHE . 9.8 ttpt -44.68 -24.86 0.23 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.143 . . . . 0.0 109.349 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.442 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -59.83 -49.41 78.83 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.502 1.126 . . . . 0.0 110.989 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.826 ' O ' HG23 ' A' ' 76' ' ' VAL . 16.9 m -74.52 -39.56 47.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.492 0.76 . . . . 0.0 109.313 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 73' ' ' PHE . . . . . 0.886 ' HB3' HD12 ' A' ' 89' ' ' ILE . 16.6 m-30 -55.35 -58.43 7.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 110.967 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . 0.462 ' HA ' ' CD1' ' A' ' 77' ' ' LEU . 95.6 p -62.78 -29.51 70.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 109.989 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 75' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.02 -20.85 64.15 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.544 1.152 . . . . 0.0 110.335 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 76' ' ' VAL . . . . . 0.826 HG23 ' O ' ' A' ' 72' ' ' VAL . 95.8 t -68.32 -61.92 1.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.694 HD11 HG13 ' A' ' 89' ' ' ILE . 0.0 OUTLIER -62.24 -22.79 66.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.327 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.565 ' HB1' ' HB2' ' A' ' 82' ' ' TYR . . . -66.71 -53.95 28.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.309 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -42.24 -28.35 0.19 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.139 . . . . 0.0 109.558 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . 0.429 ' N ' ' C ' ' A' ' 78' ' ' ALA . 0.5 OUTLIER -77.47 -54.36 6.52 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -118.65 -61.24 1.68 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.566 1.166 . . . . 0.0 109.275 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 82' ' ' TYR . . . . . 0.565 ' HB2' ' HB1' ' A' ' 78' ' ' ALA . 2.3 t80 56.88 112.36 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.458 1.099 . . . . 0.0 110.989 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 0.92 ' HB3' ' HB2' ' A' ' 86' ' ' ALA . 6.8 tt -163.97 167.95 19.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.114 . . . . 0.0 109.334 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . 0.597 ' N ' HD23 ' A' ' 83' ' ' LEU . . . -37.19 -39.33 0.25 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.145 . . . . 0.0 109.323 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . 0.546 ' H ' HD23 ' A' ' 83' ' ' LEU . 0.0 OUTLIER -157.74 57.81 0.49 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 86' ' ' ALA . . . . . 1.01 ' O ' HD22 ' A' ' 45' ' ' LEU . . . -90.82 -33.32 15.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.154 . . . . 0.0 109.307 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.576 HG21 ' HB2' ' A' ' 77' ' ' LEU . 33.1 m -155.8 171.38 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.293 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . 0.442 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 1.6 mt-30 164.51 112.08 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 110.301 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.886 HD12 ' HB3' ' A' ' 73' ' ' PHE . 90.4 mt -74.57 122.21 27.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 3.1 t-160 -99.13 128.8 45.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.596 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 91' ' ' PHE . . . . . 0.531 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.6 p90 -80.32 138.0 36.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.12 . . . . 0.0 110.991 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 92' ' ' VAL . . . . . 0.632 HG21 HG23 ' A' ' 48' ' ' THR . 7.7 t -139.02 164.39 25.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.574 1.171 . . . . 0.0 109.285 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . 0.504 ' N ' ' CG1' ' A' ' 92' ' ' VAL . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 109.328 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' GLU . . . . . 0.462 ' CB ' ' HB2' ' A' ' 11' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.259 -0.274 . . . . 0.0 110.259 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.402 ' C ' ' O ' ' A' ' 7' ' ' GLU . 22.4 mtt-85 38.63 -148.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 110.312 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.574 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.5 OUTLIER -51.96 -41.96 62.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.518 ' O ' HD13 ' A' ' 14' ' ' ILE . 0.3 OUTLIER -37.84 -62.09 0.58 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.105 . . . . 0.0 110.27 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . 0.462 ' HB2' ' CB ' ' A' ' 7' ' ' GLU . 3.1 t-20 -56.32 -55.46 33.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.413 1.071 . . . . 0.0 109.322 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' ASP . . . . . 0.446 ' C ' ' O ' ' A' ' 11' ' ' ASN . 0.8 OUTLIER -36.97 -48.8 0.79 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.303 179.964 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.574 HD12 ' O ' ' A' ' 9' ' ' LEU . 3.5 mt -62.68 -51.49 71.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 109.304 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.518 HD13 ' O ' ' A' ' 10' ' ' GLU . 1.7 mp -49.97 -59.7 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.477 1.11 . . . . 0.0 109.288 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 5.9 ttp85 -60.68 -15.23 26.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 110.282 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.495 ' CB ' ' O ' ' A' ' 13' ' ' ILE . 6.4 tp -65.93 -66.88 0.49 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.316 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 1.017 HD12 ' CD1' ' A' ' 73' ' ' PHE . 2.1 mm -52.38 -31.55 15.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.261 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 5.1 m-20 -65.32 -52.62 52.73 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 0.0 109.247 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -47.35 -35.3 7.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 110.301 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.679 ' O ' ' HB2' ' A' ' 24' ' ' GLU . 0.4 OUTLIER -77.11 -57.55 3.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 110.391 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.787 HG22 HG13 ' A' ' 25' ' ' ILE . 77.4 t -35.98 -26.78 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 109.326 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.608 ' N ' ' O ' ' A' ' 20' ' ' THR . 33.0 mm -45.52 -94.55 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.173 . . . . 0.0 109.317 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.477 ' N ' HG22 ' A' ' 22' ' ' ILE . 1.2 t-80 -96.55 45.8 1.06 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.598 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.679 ' HB2' ' O ' ' A' ' 20' ' ' THR . 2.3 mp0 -131.53 -64.42 0.8 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.282 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.787 HG13 HG22 ' A' ' 21' ' ' VAL . 2.2 mm -74.65 63.12 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 109.28 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' TYR . . . . . 0.528 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 2.3 t80 -45.55 99.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 111.017 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . 0.533 ' O ' ' CG ' ' A' ' 28' ' ' GLU . 3.7 m-20 153.79 -16.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.566 1.166 . . . . 0.0 109.307 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.533 ' CG ' ' O ' ' A' ' 27' ' ' ASN . 5.1 pt-20 50.24 32.69 6.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.133 . . . . 0.0 110.279 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.492 HG21 ' O ' ' A' ' 61' ' ' ARG . 1.0 OUTLIER -81.27 -71.48 0.47 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 110.365 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' VAL . . . . . 1.005 ' HA ' HG13 ' A' ' 62' ' ' VAL . 2.5 m -57.2 -12.55 1.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.259 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . 0.613 ' O ' ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -65.16 -5.9 7.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . 0.49 HG22 ' O ' ' A' ' 29' ' ' THR . 12.1 t -98.28 -34.26 10.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 110.431 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . 0.548 ' O ' ' HB2' ' A' ' 34' ' ' HIS . . . -53.57 -108.47 0.01 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.487 1.117 . . . . 0.0 110.965 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.613 ' CE1' ' O ' ' A' ' 31' ' ' LYS . 24.5 m170 87.0 108.91 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 0.775 . . . . 0.0 109.57 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.8 HG22 ' H ' ' A' ' 51' ' ' LEU . 42.5 t -60.29 152.66 5.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.09 . . . . 0.0 109.29 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 0.51 HG23 ' CB ' ' A' ' 52' ' ' ASP . 30.1 p -116.69 -2.7 11.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.116 . . . . 0.0 110.401 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' HIS . . . . . 0.774 ' H ' HG12 ' A' ' 35' ' ' VAL . 0.7 OUTLIER -145.49 -64.07 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.604 -179.966 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.758 HG23 HG11 ' A' ' 35' ' ' VAL . 0.5 OUTLIER 72.03 121.01 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.25 99.38 9.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.285 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.7 mm? -70.34 160.21 32.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 109.329 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . 0.477 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 1.1 m -153.47 125.27 7.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.996 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . 0.477 ' CB ' ' O ' ' A' ' 41' ' ' SER . 0.6 OUTLIER 80.02 -72.05 0.07 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.347 -179.975 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 19.8 p-10 -169.97 -56.89 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 1.2 pp -156.06 19.5 0.37 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.641 HD23 ' O ' ' A' ' 86' ' ' ALA . 4.6 mt -87.95 -60.12 2.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.331 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.415 ' HB2' ' CB ' ' A' ' 41' ' ' SER . 16.5 m-70 -103.22 115.27 30.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.58 1.175 . . . . 0.0 109.619 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' VAL . . . . . 0.456 HG12 HG13 ' A' ' 49' ' ' VAL . 41.6 t -123.47 102.05 10.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.319 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.624 HG23 HG21 ' A' ' 92' ' ' VAL . 23.9 m -79.1 91.84 4.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.411 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.837 HG22 ' O ' ' A' ' 90' ' ' HIS . 24.0 m -90.6 119.7 38.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.115 . . . . 0.0 109.274 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' TYR . . . . . 0.431 ' O ' ' CB ' ' A' ' 51' ' ' LEU . 4.4 m-85 -77.38 -34.2 55.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.53 1.144 . . . . 0.0 110.982 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 1.046 HD13 ' CE1' ' A' ' 66' ' ' PHE . 2.4 mt 82.8 -48.52 0.16 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.295 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' ASP . . . . . 0.51 ' CB ' HG23 ' A' ' 36' ' ' THR . 7.7 t70 45.59 61.23 2.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 109.289 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.853 ' SG ' HG11 ' A' ' 62' ' ' VAL . 1.8 m -84.94 79.93 9.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.46 1.1 . . . . 0.0 108.306 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . 0.459 ' O ' ' HB2' ' A' ' 55' ' ' ASN . 8.6 m-85 38.95 72.15 0.14 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.477 1.111 . . . . 0.0 111.015 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . 0.459 ' HB2' ' O ' ' A' ' 54' ' ' TYR . 0.7 OUTLIER 70.11 -84.27 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.309 -179.97 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . 0.516 ' CD ' ' O ' ' A' ' 56' ' ' ARG . 0.0 OUTLIER 178.58 35.64 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 0.0 110.27 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 12.3 mt-10 -81.94 -20.9 37.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 110.31 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.579 ' O ' HG23 ' A' ' 62' ' ' VAL . 0.0 OUTLIER -129.69 4.32 5.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.1 . . . . 0.0 110.303 -179.997 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 59' ' ' ILE . . . . . 0.701 HG13 HG23 ' A' ' 63' ' ' VAL . 0.3 OUTLIER -47.13 -53.13 3.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.131 . . . . 0.0 109.358 179.958 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 60' ' ' ASP . . . . . 0.503 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 12.8 t0 -43.18 -37.09 1.95 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 109.256 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 61' ' ' ARG . . . . . 0.492 ' O ' HG21 ' A' ' 29' ' ' THR . 7.9 mmm180 -79.94 -48.14 13.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 110.328 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 1.005 HG13 ' HA ' ' A' ' 30' ' ' VAL . 4.8 t -63.51 -67.22 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.259 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 63' ' ' VAL . . . . . 0.701 HG23 HG13 ' A' ' 59' ' ' ILE . 91.0 t -47.96 -46.04 12.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.12 . . . . 0.0 109.341 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -59.2 -38.02 92.6 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.513 1.133 . . . . 0.0 110.961 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 65' ' ' ALA . . . . . 0.588 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -76.97 -39.91 48.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 0.754 . . . . 0.0 109.331 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 66' ' ' PHE . . . . . 1.046 ' CE1' HD13 ' A' ' 51' ' ' LEU . 2.2 m-85 -56.02 -23.81 35.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.104 . . . . 0.0 110.987 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.1 t30 -61.61 -63.07 1.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 -72.79 -3.45 25.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.271 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . 0.683 ' HB1' ' CZ ' ' A' ' 73' ' ' PHE . . . -80.71 -29.92 36.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.14 . . . . 0.0 109.309 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . 0.497 ' O ' ' CB ' ' A' ' 74' ' ' SER . 6.8 mtpt -40.2 -27.75 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.468 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -67.45 -60.79 5.56 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.488 1.118 . . . . 0.0 110.996 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.637 ' O ' HG23 ' A' ' 76' ' ' VAL . 29.2 m -62.85 -48.09 89.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.507 0.769 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 73' ' ' PHE . . . . . 1.017 ' CD1' HD12 ' A' ' 17' ' ' ILE . 19.2 m-30 -56.79 -59.25 5.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 0.0 111.005 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 70' ' ' LYS . 16.5 t -57.81 -24.47 57.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 110.027 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 75' ' ' ARG . . . . . 0.447 ' HA ' ' HB3' ' A' ' 78' ' ' ALA . 5.1 ttm180 -77.1 -30.0 55.12 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.471 1.107 . . . . 0.0 110.285 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 76' ' ' VAL . . . . . 0.637 HG23 ' O ' ' A' ' 72' ' ' VAL . 72.0 t -57.06 -54.18 33.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.264 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.683 ' H ' HD12 ' A' ' 77' ' ' LEU . 0.4 OUTLIER -70.91 -31.02 67.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.311 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 80' ' ' ASN . . . -57.6 -40.29 78.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.545 1.153 . . . . 0.0 109.327 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . 0.409 ' C ' ' O ' ' A' ' 78' ' ' ALA . 3.3 t-80 -38.79 -30.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.117 . . . . 0.0 109.572 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . 0.449 ' N ' ' O ' ' A' ' 78' ' ' ALA . 25.3 m120 -104.25 -76.88 0.59 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 0.0 109.31 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.671 ' HB3' ' HB1' ' A' ' 86' ' ' ALA . 2.4 mm? -64.07 148.4 49.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.151 . . . . 0.0 109.336 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 82' ' ' TYR . . . . . 0.486 ' CD2' ' O ' ' A' ' 82' ' ' TYR . 8.6 p90 -139.15 34.16 2.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 110.982 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 0.728 ' HB3' ' HB2' ' A' ' 86' ' ' ALA . 1.2 tt -112.52 159.73 18.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.286 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -45.26 -85.94 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . 0.468 ' N ' HD23 ' A' ' 83' ' ' LEU . 0.1 OUTLIER -83.08 52.18 2.12 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.463 1.102 . . . . 0.0 109.286 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 86' ' ' ALA . . . . . 0.728 ' HB2' ' HB3' ' A' ' 83' ' ' LEU . . . -90.79 -30.77 16.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 109.251 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.547 HG21 ' HB2' ' A' ' 77' ' ' LEU . 2.0 m -150.3 169.47 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.148 . . . . 0.0 109.293 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . 0.523 ' N ' HG23 ' A' ' 87' ' ' VAL . 0.0 OUTLIER 162.54 100.07 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.544 1.152 . . . . 0.0 110.336 179.989 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.848 HD12 ' HB3' ' A' ' 73' ' ' PHE . 58.4 mt -74.44 127.61 36.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.315 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . 0.837 ' O ' HG22 ' A' ' 49' ' ' VAL . 2.5 t-160 -93.34 137.03 33.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.61 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 91' ' ' PHE . . . . . 0.551 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 0.8 OUTLIER -99.26 133.91 42.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 111.041 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 92' ' ' VAL . . . . . 0.624 HG21 HG23 ' A' ' 48' ' ' THR . 63.3 t -146.48 166.23 7.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.12 . . . . 0.0 109.262 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . 0.502 ' N ' HG12 ' A' ' 92' ' ' VAL . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.108 . . . . 0.0 109.315 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' GLU . . . . . 0.435 ' HB3' ' CB ' ' A' ' 10' ' ' GLU . 3.0 tt0 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.333 -0.247 . . . . 0.0 110.333 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 14.3 ttt85 -77.03 -67.1 0.74 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 110.332 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.468 ' O ' ' N ' ' A' ' 12' ' ' ASP . 0.5 OUTLIER -51.72 -59.76 3.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.138 . . . . 0.0 109.305 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 1.002 ' HA ' HD12 ' A' ' 13' ' ' ILE . 0.1 OUTLIER -43.92 -55.51 4.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 110.294 -179.997 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 23.0 t-20 -57.95 -28.77 64.61 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.471 1.107 . . . . 0.0 109.327 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' ASP . . . . . 0.721 ' O ' HD13 ' A' ' 16' ' ' LEU . 0.3 OUTLIER -69.4 -36.38 76.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.101 . . . . 0.0 109.319 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 1.002 HD12 ' HA ' ' A' ' 10' ' ' GLU . 4.7 mt -71.09 -52.12 29.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.278 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.539 HD11 ' CG1' ' A' ' 38' ' ' VAL . 1.8 mp -57.01 -48.09 82.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 109.316 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 3.9 ttm180 -68.28 -20.86 64.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 110.334 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.721 HD13 ' O ' ' A' ' 12' ' ' ASP . 1.1 tp -62.77 -56.05 21.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 109.277 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.56 HD11 ' HA ' ' A' ' 73' ' ' PHE . 0.8 OUTLIER -57.8 -41.66 80.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 109.286 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . 0.423 ' O ' ' N ' ' A' ' 20' ' ' THR . 1.1 t30 -57.2 -67.74 0.29 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 109.324 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.678 ' HA ' HD12 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -41.41 -27.21 0.08 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 110.28 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.578 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.6 OUTLIER -76.42 -63.84 1.24 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 110.364 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.976 HG13 ' HB ' ' A' ' 25' ' ' ILE . 96.0 t -43.77 -26.2 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.546 1.153 . . . . 0.0 109.298 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.678 HD12 ' HA ' ' A' ' 19' ' ' ARG . 59.2 mt -60.4 -77.81 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.309 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 43.1 m-70 -94.64 37.14 1.14 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 109.584 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 1.042 ' CG ' HG11 ' A' ' 72' ' ' VAL . 13.2 tp10 -141.7 -61.27 0.47 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 110.305 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.976 ' HB ' HG13 ' A' ' 21' ' ' VAL . 0.9 OUTLIER -103.33 34.06 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 109.267 -179.957 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' TYR . . . . . 0.564 ' O ' ' C ' ' A' ' 27' ' ' ASN . 0.1 OUTLIER -48.7 138.43 10.91 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.5 1.125 . . . . 0.0 111.006 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . 0.564 ' C ' ' O ' ' A' ' 26' ' ' TYR . 24.9 t30 27.62 66.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.331 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.97 ' HB2' HG22 ' A' ' 25' ' ' ILE . 1.8 mm-40 -121.15 -74.57 0.61 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 110.287 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.934 ' O ' HG22 ' A' ' 32' ' ' THR . 0.7 OUTLIER -176.79 -66.1 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.148 . . . . 0.0 110.404 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' VAL . . . . . 0.965 ' HA ' HG13 ' A' ' 62' ' ' VAL . 6.9 m -44.76 -24.56 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . 0.623 ' O ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -61.76 -0.78 0.5 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 109.315 179.984 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . 0.934 HG22 ' O ' ' A' ' 29' ' ' THR . 8.9 t -107.83 -28.01 9.9 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.521 1.138 . . . . 0.0 110.387 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . 0.569 ' O ' ' CD2' ' A' ' 34' ' ' HIS . . . -73.68 -95.18 0.1 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.5 1.125 . . . . 0.0 110.983 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.661 ' O ' HG23 ' A' ' 36' ' ' THR . 30.1 m-70 90.28 135.54 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 0.788 . . . . 0.0 109.58 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.825 HG13 ' H ' ' A' ' 50' ' ' TYR . 99.6 t -59.26 -55.67 22.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 0.812 HG23 ' C ' ' A' ' 35' ' ' VAL . 1.0 OUTLIER 70.83 -21.28 0.2 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.402 -179.978 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' HIS . . . . . 0.589 ' H ' ' C ' ' A' ' 35' ' ' VAL . 6.2 t-80 -175.97 87.16 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.529 1.143 . . . . 0.0 109.577 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.619 HG23 HG11 ' A' ' 35' ' ' VAL . 0.4 OUTLIER -74.52 143.44 13.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.449 1.093 . . . . 0.0 109.302 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.75 92.98 4.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 0.0 109.292 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.3 mm? -51.39 144.44 10.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.328 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . 0.447 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 2.3 t -154.12 125.06 7.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.009 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . 0.585 ' O ' ' CB ' ' A' ' 43' ' ' ASP . 11.8 t0 77.82 19.41 1.13 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 109.251 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . 0.585 ' CB ' ' O ' ' A' ' 42' ' ' ASP . 13.2 t0 89.55 -33.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.306 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' A' ' 46' ' ' HIS . 0.8 OUTLIER 171.01 -33.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.538 1.149 . . . . 0.0 109.253 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.407 ' C ' ' O ' ' A' ' 44' ' ' LEU . 1.4 mt -39.27 -30.68 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 109.285 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.44 ' N ' ' O ' ' A' ' 44' ' ' LEU . 13.2 m-70 -130.5 97.49 4.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.611 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' VAL . . . . . 0.596 HG12 HG13 ' A' ' 49' ' ' VAL . 2.1 t -97.07 106.73 18.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.108 . . . . 0.0 109.295 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.986 HG23 HG21 ' A' ' 92' ' ' VAL . 18.5 m -79.52 98.11 6.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.364 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.978 HG22 ' O ' ' A' ' 90' ' ' HIS . 16.2 m -87.93 129.18 39.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.316 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' TYR . . . . . 0.825 ' H ' HG13 ' A' ' 35' ' ' VAL . 3.7 m-85 -100.24 65.0 1.21 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 111.038 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.972 HD13 ' CE1' ' A' ' 66' ' ' PHE . 0.8 OUTLIER -37.48 -34.88 0.11 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.315 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' ASP . . . . . 0.416 ' N ' ' C ' ' A' ' 50' ' ' TYR . 3.4 t0 40.64 60.9 1.78 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.331 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.629 ' SG ' HD12 ' A' ' 59' ' ' ILE . 4.0 p -54.52 -178.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.521 1.138 . . . . 0.0 108.347 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . 0.402 ' C ' ' O ' ' A' ' 53' ' ' CYS . 0.3 OUTLIER -37.42 -52.65 1.14 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 110.986 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 55.1 t-20 -154.95 -56.74 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 109.316 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.46 -37.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 110.316 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 3.6 pt-20 -66.23 -9.19 29.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 110.331 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.402 ' O ' HG23 ' A' ' 62' ' ' VAL . 3.8 tt0 -102.21 -21.1 14.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 110.318 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 59' ' ' ILE . . . . . 0.789 HG13 HG23 ' A' ' 63' ' ' VAL . 0.2 OUTLIER -47.34 -52.71 4.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.113 . . . . 0.0 109.299 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 60' ' ' ASP . . . . . 0.503 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 1.0 OUTLIER -40.73 -36.1 0.57 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 109.312 179.992 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 61' ' ' ARG . . . . . 0.5 ' O ' HG21 ' A' ' 29' ' ' THR . 3.8 mtt-85 -79.47 -52.9 7.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 110.325 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 0.965 HG13 ' HA ' ' A' ' 30' ' ' VAL . 3.5 t -61.35 -65.86 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 109.278 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 63' ' ' VAL . . . . . 0.789 HG23 HG13 ' A' ' 59' ' ' ILE . 84.1 t -50.19 -44.15 22.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -62.6 -32.85 84.77 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.504 1.127 . . . . 0.0 110.992 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -77.16 -42.49 37.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 0.787 . . . . 0.0 109.279 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 66' ' ' PHE . . . . . 0.972 ' CE1' HD13 ' A' ' 51' ' ' LEU . 4.5 m-85 -56.15 -26.08 48.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.13 . . . . 0.0 111.0 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 48.6 t-20 -61.73 -55.24 32.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 109.309 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -76.73 -12.07 59.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.553 1.158 . . . . 0.0 110.339 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -104.84 10.39 34.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . 0.42 ' O ' ' OG ' ' A' ' 74' ' ' SER . 0.1 OUTLIER -69.73 -7.45 39.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.436 1.085 . . . . 0.0 109.264 -179.976 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -78.33 -60.58 2.65 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.509 1.13 . . . . 0.0 111.007 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 1.042 HG11 ' CG ' ' A' ' 24' ' ' GLU . 2.3 m -56.42 -59.68 2.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.496 0.762 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 73' ' ' PHE . . . . . 0.59 ' HZ ' HG21 ' A' ' 30' ' ' VAL . 7.5 m-30 -47.69 -52.8 17.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 111.02 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . 0.42 ' OG ' ' O ' ' A' ' 70' ' ' LYS . 89.9 p -58.44 -33.55 69.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.105 . . . . 0.0 109.995 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 75' ' ' ARG . . . . . 0.436 ' HA ' ' HB3' ' A' ' 78' ' ' ALA . 0.2 OUTLIER -61.49 -34.1 74.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.315 -179.981 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 76' ' ' VAL . . . . . 0.703 ' CG1' HD23 ' A' ' 16' ' ' LEU . 66.7 t -49.11 -55.37 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 109.338 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.753 HD11 HG13 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -71.22 -35.74 71.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 0.0 109.245 -179.972 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.436 ' HB3' ' HA ' ' A' ' 75' ' ' ARG . . . -47.62 -45.91 28.1 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.565 1.165 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 20.1 t-80 -47.38 -27.61 1.72 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.58 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -90.12 -62.6 1.43 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 0.0 109.332 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.699 ' HB2' HG11 ' A' ' 87' ' ' VAL . 2.3 mm? -89.82 -104.74 0.09 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 82' ' ' TYR . . . . . 0.421 ' CD2' ' O ' ' A' ' 81' ' ' LEU . 0.2 OUTLIER 169.18 -59.97 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 111.029 -179.958 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 0.427 HD23 ' H ' ' A' ' 84' ' ' ALA . 0.5 OUTLIER -71.16 152.96 42.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.544 1.152 . . . . 0.0 109.301 -179.992 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . 0.427 ' H ' HD23 ' A' ' 83' ' ' LEU . . . -80.21 -46.06 16.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.261 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . 0.479 ' C ' ' CD ' ' A' ' 85' ' ' LYS . 0.0 OUTLIER -60.63 -23.12 64.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.258 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 86' ' ' ALA . . . . . . . . . . . . . . . -83.5 -19.55 35.55 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.566 1.166 . . . . 0.0 109.281 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.699 HG11 ' HB2' ' A' ' 81' ' ' LEU . 6.2 p -177.14 142.02 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . 0.444 ' HA ' HD13 ' A' ' 77' ' ' LEU . 44.7 tt0 -176.37 151.88 1.03 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 110.29 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.753 HG13 HD11 ' A' ' 77' ' ' LEU . 23.6 mt -79.43 118.25 26.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 109.289 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . 0.978 ' O ' HG22 ' A' ' 49' ' ' VAL . 3.1 t-160 -94.16 131.66 39.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 109.62 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 91' ' ' PHE . . . . . 0.574 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.1 p90 -83.04 134.68 35.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 110.954 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 92' ' ' VAL . . . . . 0.986 HG21 HG23 ' A' ' 48' ' ' THR . 32.0 t -135.04 157.4 40.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.442 1.088 . . . . 0.0 109.307 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 1.5 pttt . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 -179.979 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.299 -0.26 . . . . 0.0 110.299 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.0 ttm180 39.14 -148.77 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 110.345 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.624 HD23 ' H ' ' A' ' 10' ' ' GLU . 0.7 OUTLIER -43.06 -45.38 5.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.123 . . . . 0.0 109.332 179.973 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.72 ' HA ' HD12 ' A' ' 13' ' ' ILE . 0.2 OUTLIER -41.06 -67.09 0.27 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 110.278 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 17.0 t-20 -48.17 -31.86 6.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' ASP . . . . . 0.518 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 1.1 t70 -63.96 -49.14 73.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.123 . . . . 0.0 109.305 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.72 HD12 ' HA ' ' A' ' 10' ' ' GLU . 3.1 mt -58.11 -40.42 77.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 109.299 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.781 HD11 HG11 ' A' ' 38' ' ' VAL . 1.7 mp -64.44 -42.58 95.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 109.285 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 53.0 ttt-85 -68.84 -20.99 64.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 110.324 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.402 HD13 ' O ' ' A' ' 12' ' ' ASP . 2.9 mp -66.56 -65.51 0.67 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.728 HD12 ' CD1' ' A' ' 73' ' ' PHE . 2.7 mm -56.07 -25.53 19.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 109.262 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 38.9 t30 -73.79 -37.19 65.04 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.521 1.138 . . . . 0.0 109.28 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.49 ' O ' ' CG1' ' A' ' 22' ' ' ILE . 0.0 OUTLIER -67.2 -23.03 65.7 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 0.0 110.272 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.548 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.3 OUTLIER -74.73 -56.76 4.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 110.438 179.939 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.72 ' O ' ' C ' ' A' ' 22' ' ' ILE . 58.5 t -51.13 -34.3 14.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.72 ' C ' ' O ' ' A' ' 21' ' ' VAL . 2.7 mm 2.73 -73.64 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.281 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.682 ' N ' ' O ' ' A' ' 21' ' ' VAL . 63.9 t60 -140.15 13.8 2.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.585 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -95.03 -160.77 0.81 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 110.306 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.845 ' CD1' ' HB1' ' A' ' 69' ' ' ALA . 1.5 mm 60.54 89.04 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' TYR . . . . . 0.477 ' C ' ' O ' ' A' ' 25' ' ' ILE . 13.2 m-85 -30.83 123.64 0.2 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.439 1.087 . . . . 0.0 110.988 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . 0.68 ' O ' ' C ' ' A' ' 28' ' ' GLU . 5.3 t30 63.85 35.88 10.73 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.68 ' C ' ' O ' ' A' ' 27' ' ' ASN . 30.9 mt-10 6.42 73.06 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 110.288 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 1.041 ' O ' HG22 ' A' ' 32' ' ' THR . 0.8 OUTLIER -87.97 -65.12 1.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.154 . . . . 0.0 110.426 179.963 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' VAL . . . . . 1.047 ' HA ' HG13 ' A' ' 62' ' ' VAL . 10.8 m -43.87 -25.6 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 109.311 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . 0.471 ' HB2' ' CG1' ' A' ' 21' ' ' VAL . 6.1 tptt -45.84 -24.24 0.37 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . 1.041 HG22 ' O ' ' A' ' 29' ' ' THR . 1.7 t -87.24 -38.08 16.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 110.437 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . 0.598 ' CA ' HG11 ' A' ' 62' ' ' VAL . . . -32.37 -90.15 0.01 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.495 1.122 . . . . 0.0 110.966 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.448 ' HB2' ' O ' ' A' ' 33' ' ' GLY . 8.3 m170 70.13 101.27 0.06 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 0.777 . . . . 0.0 109.628 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.659 HG12 ' H ' ' A' ' 37' ' ' HIS . 76.7 t -73.57 152.79 7.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 0.469 ' CG2' ' HB2' ' A' ' 52' ' ' ASP . 0.1 OUTLIER -127.76 8.29 6.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 110.344 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' HIS . . . . . 0.659 ' H ' HG12 ' A' ' 35' ' ' VAL . 2.4 m-70 -145.0 -81.61 0.16 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.626 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.781 HG11 HD11 ' A' ' 14' ' ' ILE . 0.4 OUTLIER 61.23 138.56 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.312 179.991 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . 0.491 ' CG ' ' HB ' ' A' ' 48' ' ' THR . 1.9 ptmt -130.0 143.57 50.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.551 1.157 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.442 ' CD1' ' HA ' ' A' ' 44' ' ' LEU . 0.4 OUTLIER -109.29 155.94 20.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.297 -179.987 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . 0.417 ' CB ' ' HB2' ' A' ' 46' ' ' HIS . 0.3 OUTLIER -155.76 162.39 40.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 110.059 -179.989 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . 0.579 ' HB3' HD12 ' A' ' 45' ' ' LEU . 3.7 m-20 63.63 -89.98 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.478 1.111 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . 0.413 ' O ' HD12 ' A' ' 44' ' ' LEU . 4.1 m-20 -169.57 59.72 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 109.336 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.442 ' HA ' ' CD1' ' A' ' 40' ' ' LEU . 0.4 OUTLIER 79.84 -1.84 2.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 0.0 109.326 -179.94 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.848 HD23 HG12 ' A' ' 87' ' ' VAL . 7.7 mt -79.39 -32.58 43.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 0.0 109.337 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.572 ' CD2' ' OD2' ' A' ' 42' ' ' ASP . 12.0 m170 -110.49 114.71 28.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.421 1.075 . . . . 0.0 109.658 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 40.6 t -132.98 108.32 12.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.327 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.749 HG23 HG21 ' A' ' 92' ' ' VAL . 1.0 OUTLIER -97.84 106.32 18.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.424 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.718 HG22 ' O ' ' A' ' 90' ' ' HIS . 36.0 m -93.07 116.05 33.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.335 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' TYR . . . . . 0.584 ' CE1' HG22 ' A' ' 48' ' ' THR . 3.9 m-85 -77.59 -33.81 53.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.089 . . . . 0.0 110.969 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.893 HD21 ' CZ ' ' A' ' 66' ' ' PHE . 22.2 mt 62.1 134.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.326 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' ASP . . . . . 0.484 ' O ' ' C ' ' A' ' 53' ' ' CYS . 1.0 OUTLIER -117.23 -19.33 9.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.132 . . . . 0.0 109.329 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.792 ' CB ' HD12 ' A' ' 59' ' ' ILE . 42.4 t 36.01 -114.71 0.1 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.152 . . . . 0.0 108.317 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . 0.526 ' O ' ' HB2' ' A' ' 55' ' ' ASN . 2.4 m-85 -121.74 66.81 0.9 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.452 1.095 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . 0.526 ' HB2' ' O ' ' A' ' 54' ' ' TYR . 1.2 t-20 81.04 -78.67 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 109.296 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . 0.528 ' CG ' ' O ' ' A' ' 56' ' ' ARG . 0.0 OUTLIER 178.09 57.63 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.125 . . . . 0.0 110.336 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -152.92 13.35 0.52 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 110.299 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.489 ' HB3' ' SG ' ' A' ' 53' ' ' CYS . 1.7 mt-30 -142.08 -27.66 0.63 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 110.298 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 59' ' ' ILE . . . . . 0.792 HD12 ' CB ' ' A' ' 53' ' ' CYS . 0.2 OUTLIER -40.11 -47.66 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 109.269 179.976 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 60' ' ' ASP . . . . . 0.424 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.9 OUTLIER -37.97 -40.15 0.44 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 109.338 -179.989 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 61' ' ' ARG . . . . . 0.402 ' O ' HG21 ' A' ' 29' ' ' THR . 5.0 mmm180 -81.15 -40.43 23.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.557 1.161 . . . . 0.0 110.272 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 1.047 HG13 ' HA ' ' A' ' 30' ' ' VAL . 49.3 t -64.32 -63.68 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.162 . . . . 0.0 109.286 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 63' ' ' VAL . . . . . 0.445 ' N ' ' O ' ' A' ' 59' ' ' ILE . 69.9 t -49.56 -45.19 19.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 109.242 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -56.87 -34.57 65.51 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.512 1.133 . . . . 0.0 110.944 -179.938 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 65' ' ' ALA . . . . . 0.453 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.17 -40.06 46.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 0.779 . . . . 0.0 109.322 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 66' ' ' PHE . . . . . 0.893 ' CZ ' HD21 ' A' ' 51' ' ' LEU . 4.0 m-85 -55.8 -24.28 35.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 111.014 179.958 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.8 t30 -64.5 -56.71 12.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.339 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 3.9 mt-30 -76.59 -26.01 54.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 110.248 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . 0.845 ' HB1' ' CD1' ' A' ' 25' ' ' ILE . . . -77.54 -9.42 58.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 109.313 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.99 -19.75 2.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -68.41 -60.0 5.81 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.469 1.105 . . . . 0.0 110.972 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.538 HG22 ' O ' ' A' ' 69' ' ' ALA . 14.3 m -56.68 -42.91 77.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.493 0.761 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 73' ' ' PHE . . . . . 0.768 ' HB3' HD12 ' A' ' 89' ' ' ILE . 17.7 m-30 -56.32 -58.49 7.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 0.0 110.98 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 12.8 t -53.63 -34.06 57.26 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 0.0 109.959 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 75' ' ' ARG . . . . . 0.636 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 0.7 OUTLIER -61.8 -34.79 76.54 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.145 . . . . 0.0 110.297 -179.941 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 76' ' ' VAL . . . . . 0.413 HG23 ' O ' ' A' ' 72' ' ' VAL . 85.1 t -56.56 -65.53 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 0.0 109.329 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.469 ' HB2' ' CG2' ' A' ' 87' ' ' VAL . 1.0 OUTLIER -56.73 -27.53 59.44 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.344 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.636 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -57.83 -44.1 86.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.327 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -53.63 -20.73 5.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 0.0 109.605 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 10.3 m120 -101.58 -85.51 0.43 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.087 . . . . 0.0 109.316 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.647 ' HB2' HG11 ' A' ' 87' ' ' VAL . 0.2 OUTLIER -77.11 -179.16 5.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.355 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 82' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -170.42 101.62 0.26 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.498 1.124 . . . . 0.0 111.01 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 0.709 HD23 ' H ' ' A' ' 85' ' ' LYS . 6.7 tt -147.88 165.63 30.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 0.0 109.295 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . 0.561 ' N ' HD23 ' A' ' 83' ' ' LEU . . . -40.65 -46.66 2.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.279 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . 0.709 ' H ' HD23 ' A' ' 83' ' ' LEU . 0.0 OUTLIER -171.76 60.61 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.448 1.093 . . . . 0.0 109.297 -179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 86' ' ' ALA . . . . . 0.465 ' CB ' ' HB3' ' A' ' 83' ' ' LEU . . . -90.34 -51.01 5.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.323 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.848 HG12 HD23 ' A' ' 45' ' ' LEU . 3.2 m -93.61 134.5 31.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 109.291 -179.942 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 -175.17 121.82 0.21 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.487 1.117 . . . . 0.0 110.33 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.768 HD12 ' HB3' ' A' ' 73' ' ' PHE . 26.9 mt -74.94 135.53 27.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.308 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . 0.718 ' O ' HG22 ' A' ' 49' ' ' VAL . 2.6 t-160 -106.13 140.5 39.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.613 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 91' ' ' PHE . . . . . 0.599 ' O ' ' CD1' ' A' ' 91' ' ' PHE . 0.8 OUTLIER -90.22 133.72 34.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.557 1.16 . . . . 0.0 111.014 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 92' ' ' VAL . . . . . 0.749 HG21 HG23 ' A' ' 48' ' ' THR . 46.3 t -140.63 156.44 23.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.554 1.158 . . . . 0.0 109.309 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . 0.421 ' HD3' HG11 ' A' ' 63' ' ' VAL . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 109.297 -179.947 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.297 -0.26 . . . . 0.0 110.297 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 22.6 mtp180 59.29 -173.92 0.1 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.155 . . . . 0.0 110.295 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 1.016 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.3 OUTLIER -48.86 -29.95 5.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.15 . . . . 0.0 109.298 179.959 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.441 ' O ' HD13 ' A' ' 14' ' ' ILE . 0.0 OUTLIER -48.88 -62.49 1.49 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 110.306 -179.948 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 21.0 t-20 -57.64 -32.38 67.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.312 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -58.92 -52.72 64.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.256 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 1.016 HD12 ' O ' ' A' ' 9' ' ' LEU . 2.9 mp -56.63 -52.84 48.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.295 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.441 HD13 ' O ' ' A' ' 10' ' ' GLU . 1.7 mp -49.91 -46.68 23.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.326 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 5.2 ttm-85 -65.87 -22.81 66.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.452 1.095 . . . . 0.0 110.254 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.653 HD23 HG12 ' A' ' 76' ' ' VAL . 4.1 tp -63.22 -63.57 1.16 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.313 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.906 HD12 ' CD1' ' A' ' 73' ' ' PHE . 2.5 mm -51.67 -33.74 15.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.318 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 19.2 t-20 -65.85 -43.46 88.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 0.0 109.287 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.68 -40.21 62.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.43 1.081 . . . . 0.0 110.291 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -77.37 -35.17 54.76 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 110.393 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.777 HG23 ' O ' ' A' ' 17' ' ' ILE . 90.1 t -71.76 -4.87 5.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 109.267 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.526 ' HA ' HD13 ' A' ' 22' ' ' ILE . 5.5 mm -46.83 -53.47 3.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.417 ' CG ' ' O ' ' A' ' 22' ' ' ILE . 70.8 m-70 -160.32 29.84 0.17 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.15 . . . . 0.0 109.625 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.604 ' O ' HG11 ' A' ' 72' ' ' VAL . 0.1 OUTLIER -125.28 47.86 2.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 110.277 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.825 ' CD1' ' HB1' ' A' ' 69' ' ' ALA . 11.1 mm -140.89 41.37 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 109.315 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 7.8 m-85 54.12 -86.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.156 . . . . 0.0 111.023 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . 0.473 ' N ' ' O ' ' A' ' 25' ' ' ILE . 16.9 t-20 -117.45 114.66 23.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.421 ' C ' ' O ' ' A' ' 27' ' ' ASN . 0.4 OUTLIER -37.23 107.78 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 110.295 -179.99 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.576 ' O ' HG22 ' A' ' 32' ' ' THR . 0.9 OUTLIER -146.62 -68.26 0.27 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 110.375 179.986 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' VAL . . . . . 1.073 ' HA ' HG13 ' A' ' 62' ' ' VAL . 2.2 m -56.24 -15.06 2.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . 0.66 ' HA ' HG11 ' A' ' 21' ' ' VAL . 0.0 OUTLIER -45.57 -25.65 0.48 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 0.0 109.297 179.972 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . 0.576 HG22 ' O ' ' A' ' 29' ' ' THR . 4.9 t -77.71 -39.95 42.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 110.402 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . 0.486 ' N ' ' O ' ' A' ' 30' ' ' VAL . . . -36.39 131.71 0.88 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.512 1.133 . . . . 0.0 111.018 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.441 ' O ' ' N ' ' A' ' 36' ' ' THR . 0.2 OUTLIER -127.86 -6.51 5.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 0.77 . . . . 0.0 109.585 -179.969 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 1.093 HG11 HG23 ' A' ' 38' ' ' VAL . 5.8 t 69.07 -59.22 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 0.0 109.269 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 1.081 HG22 ' O ' ' A' ' 35' ' ' VAL . 2.8 t 69.68 -40.98 0.47 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.378 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' HIS . . . . . 0.629 ' HB3' ' CD1' ' A' ' 50' ' ' TYR . 3.3 t60 -92.23 -79.26 0.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.628 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 1.093 HG23 HG11 ' A' ' 35' ' ' VAL . 0.5 OUTLIER 56.59 109.55 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 109.336 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . 0.401 ' HE3' ' C ' ' A' ' 40' ' ' LEU . 0.0 OUTLIER -113.32 101.16 9.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.341 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.448 HD11 ' HA ' ' A' ' 43' ' ' ASP . 1.8 tm? -65.45 94.57 0.18 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . 0.441 ' O ' ' HB2' ' A' ' 42' ' ' ASP . 5.1 t -87.19 133.05 33.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 110.067 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . 0.558 ' HB3' HD12 ' A' ' 45' ' ' LEU . 0.8 OUTLIER 65.96 -90.32 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 -179.978 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . 0.768 ' O ' HD12 ' A' ' 44' ' ' LEU . 15.1 t0 -169.1 60.78 0.05 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.53 1.143 . . . . 0.0 109.263 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.768 HD12 ' O ' ' A' ' 43' ' ' ASP . 0.3 OUTLIER 86.07 -9.38 0.74 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.559 1.162 . . . . 0.0 109.276 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.601 ' CD2' ' HB1' ' A' ' 86' ' ' ALA . 9.5 mt -61.52 -39.23 90.25 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.265 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 7.2 m-70 -138.95 98.66 3.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 109.562 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' VAL . . . . . 0.595 HG12 HG13 ' A' ' 49' ' ' VAL . 2.7 t -93.45 96.04 5.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.285 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.686 ' CG2' HG21 ' A' ' 92' ' ' VAL . 97.2 m -79.32 95.42 5.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 110.39 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.641 ' HB ' HG13 ' A' ' 35' ' ' VAL . 3.0 m -93.1 120.99 43.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' TYR . . . . . 0.629 ' CD1' ' HB3' ' A' ' 37' ' ' HIS . 5.1 m-85 -84.48 -1.67 56.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 110.978 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.916 HD11 ' CD1' ' A' ' 66' ' ' PHE . 2.9 mt 54.02 -90.09 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' ASP . . . . . 0.503 ' O ' ' C ' ' A' ' 53' ' ' CYS . 7.7 t0 74.35 2.64 4.17 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.298 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.633 ' SG ' HD12 ' A' ' 59' ' ' ILE . 24.3 p 34.21 -145.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.128 . . . . 0.0 108.28 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -89.84 -40.53 12.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 111.008 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -132.35 -79.14 0.5 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.276 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 178.87 -35.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.137 . . . . 0.0 110.308 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -72.87 -1.82 18.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.259 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.484 ' O ' HG23 ' A' ' 62' ' ' VAL . 31.4 tt0 -104.79 -21.7 13.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.286 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 59' ' ' ILE . . . . . 0.757 HG13 HG23 ' A' ' 63' ' ' VAL . 0.2 OUTLIER -50.16 -53.26 12.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.302 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 60' ' ' ASP . . . . . 0.505 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.8 OUTLIER -40.02 -38.33 0.7 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.334 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 17.9 mmt180 -77.11 -49.91 14.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 110.279 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 1.073 HG13 ' HA ' ' A' ' 30' ' ' VAL . 5.9 t -64.66 -66.48 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 63' ' ' VAL . . . . . 0.89 HG13 ' HE2' ' A' ' 93' ' ' LYS . 91.0 t -42.31 -45.95 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 109.291 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -57.1 -38.21 84.41 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.51 1.131 . . . . 0.0 111.007 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 65' ' ' ALA . . . . . 0.602 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.1 -41.34 42.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.476 0.751 . . . . 0.0 109.315 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 66' ' ' PHE . . . . . 0.916 ' CD1' HD11 ' A' ' 51' ' ' LEU . 2.8 m-85 -56.06 -22.27 26.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 0.0 111.013 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -77.9 43.29 0.42 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.252 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 68' ' ' GLN . . . . . 0.477 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 11.0 pt20 176.5 -27.89 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.355 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . 0.825 ' HB1' ' CD1' ' A' ' 25' ' ' ILE . . . -76.05 -26.01 56.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.434 1.084 . . . . 0.0 109.254 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 22.7 ttpt -40.93 -28.22 0.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.1 . . . . 0.0 109.318 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.448 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -61.59 -60.11 8.71 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.548 1.155 . . . . 0.0 111.035 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.725 HG22 ' O ' ' A' ' 69' ' ' ALA . 26.0 m -56.79 -37.8 55.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.545 0.791 . . . . 0.0 109.297 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 73' ' ' PHE . . . . . 0.906 ' CD1' HD12 ' A' ' 17' ' ' ILE . 19.4 m-30 -60.95 -48.88 79.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 111.023 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 9.7 t -61.24 -29.62 69.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.998 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 75' ' ' ARG . . . . . 0.656 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 4.3 ttp180 -70.99 -36.41 72.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 110.248 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 76' ' ' VAL . . . . . 0.653 HG12 HD23 ' A' ' 16' ' ' LEU . 58.1 t -48.88 -63.13 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.505 1.128 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.751 HD11 HG13 ' A' ' 89' ' ' ILE . 1.0 OUTLIER -59.72 -30.39 68.78 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.132 . . . . 0.0 109.317 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.656 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -56.83 -48.28 78.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 2.5 t60 -42.15 -31.4 0.37 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.587 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 53.3 m-20 -98.51 -86.72 0.35 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.157 . . . . 0.0 109.295 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -100.01 140.3 34.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 109.322 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 82' ' ' TYR . . . . . 0.683 ' O ' HD23 ' A' ' 83' ' ' LEU . 16.5 t80 -156.45 -84.37 0.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 111.016 -179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 0.683 HD23 ' O ' ' A' ' 82' ' ' TYR . 0.0 OUTLIER 70.56 -56.24 0.61 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.125 . . . . 0.0 109.31 -179.995 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . 0.526 ' N ' ' HG ' ' A' ' 83' ' ' LEU . . . -164.12 -40.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . 0.695 ' O ' ' HB3' ' A' ' 86' ' ' ALA . 0.0 OUTLIER -151.77 -129.72 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.311 180.0 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 86' ' ' ALA . . . . . 0.695 ' HB3' ' O ' ' A' ' 85' ' ' LYS . . . 84.61 -47.92 0.1 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 0.0 109.353 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.48 HG12 ' O ' ' A' ' 44' ' ' LEU . 22.3 m -118.61 165.95 13.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.533 1.146 . . . . 0.0 109.267 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . 0.456 ' O ' ' HB ' ' A' ' 89' ' ' ILE . 53.9 tt0 175.31 -26.88 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 110.302 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.751 HG13 HD11 ' A' ' 77' ' ' LEU . 0.7 OUTLIER 74.88 138.87 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.5 1.125 . . . . 0.0 109.339 -179.969 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . 0.59 ' CD2' ' O ' ' A' ' 91' ' ' PHE . 49.4 t60 -135.32 152.92 51.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.087 . . . . 0.0 109.627 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 91' ' ' PHE . . . . . 0.59 ' O ' ' CD2' ' A' ' 90' ' ' HIS . 7.1 p90 -108.75 162.9 13.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 110.973 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 92' ' ' VAL . . . . . 0.686 HG21 ' CG2' ' A' ' 48' ' ' THR . 13.5 t -140.75 8.9 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 109.344 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . 0.89 ' HE2' HG13 ' A' ' 63' ' ' VAL . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.299 -0.26 . . . . 0.0 110.299 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.0 ptt180 -57.65 -99.28 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 0.0 110.305 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.995 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.4 OUTLIER -43.95 -44.4 7.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.117 . . . . 0.0 109.26 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.447 ' H ' HD23 ' A' ' 9' ' ' LEU . 1.4 mm-40 -44.89 -66.25 0.42 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.28 -179.95 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 12.6 t-20 -53.37 -21.42 5.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.346 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' ASP . . . . . 0.534 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 0.5 OUTLIER -73.32 -45.84 52.97 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 1.098 . . . . 0.0 109.294 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.995 HD12 ' O ' ' A' ' 9' ' ' LEU . 3.8 mp -70.03 -41.11 79.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.334 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 2.1 mp -63.38 -54.36 33.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.343 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -66.72 -14.16 62.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.285 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 1.07 HD22 HG13 ' A' ' 76' ' ' VAL . 1.9 mt -67.12 -69.02 0.33 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.323 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.644 HD11 ' HA ' ' A' ' 73' ' ' PHE . 0.6 OUTLIER -54.7 -28.17 19.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.452 1.095 . . . . 0.0 109.293 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . 0.896 ' O ' HG23 ' A' ' 22' ' ' ILE . 1.7 t30 -68.01 -69.16 0.34 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 109.278 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.416 ' O ' HG13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -42.16 -25.16 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 110.324 -179.964 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.561 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 0.5 OUTLIER -74.28 -46.4 41.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 110.369 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.698 HG22 HG13 ' A' ' 25' ' ' ILE . 59.0 t -72.0 -27.11 26.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.317 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.896 HG23 ' O ' ' A' ' 18' ' ' ASN . 0.3 OUTLIER -79.48 -42.31 22.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.45 1.094 . . . . 0.0 109.308 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.463 ' CD2' ' O ' ' A' ' 23' ' ' HIS . 0.3 OUTLIER -94.6 0.4 55.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 109.594 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.581 ' O ' ' O ' ' A' ' 21' ' ' VAL . 0.9 OUTLIER -153.15 -167.74 2.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 0.0 110.246 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.766 HG21 HG22 ' A' ' 30' ' ' VAL . 7.0 mm 65.61 6.33 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.545 1.153 . . . . 0.0 109.287 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' TYR . . . . . 0.491 ' C ' ' O ' ' A' ' 25' ' ' ILE . 30.4 m-85 30.43 53.27 0.14 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 0.0 110.987 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . 0.425 ' C ' ' O ' ' A' ' 26' ' ' TYR . 12.1 t-20 37.82 49.61 1.14 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.128 . . . . 0.0 109.309 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.516 ' N ' ' O ' ' A' ' 25' ' ' ILE . 2.3 tt0 -59.99 -73.11 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 110.313 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.989 ' O ' HG22 ' A' ' 32' ' ' THR . 0.4 OUTLIER -166.88 -44.13 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.388 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' VAL . . . . . 0.982 ' HA ' HG13 ' A' ' 62' ' ' VAL . 4.8 m -42.01 -26.24 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.327 179.938 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . 0.465 ' N ' ' C ' ' A' ' 29' ' ' THR . 13.1 ttpp -53.37 -18.46 2.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . 0.989 HG22 ' O ' ' A' ' 29' ' ' THR . 4.2 t -85.46 -34.46 21.63 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.496 1.123 . . . . 0.0 110.386 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . 0.501 ' C ' ' O ' ' A' ' 32' ' ' THR . . . -29.56 -80.64 0.01 OUTLIER Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.491 1.119 . . . . 0.0 111.062 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.499 ' CB ' ' O ' ' A' ' 33' ' ' GLY . 6.1 t-160 87.76 -31.89 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 0.773 . . . . 0.0 109.602 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 1.026 HG11 HG23 ' A' ' 38' ' ' VAL . 43.9 t 67.81 -60.06 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.44 1.088 . . . . 0.0 109.295 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 0.962 HG22 ' O ' ' A' ' 35' ' ' VAL . 4.8 t 59.85 25.16 14.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 110.38 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' HIS . . . . . 0.453 ' O ' ' O ' ' A' ' 38' ' ' VAL . 0.0 OUTLIER -155.4 -85.9 0.05 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.559 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 1.026 HG23 HG11 ' A' ' 35' ' ' VAL . 1.2 t 60.09 131.92 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.52 1.138 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -147.0 98.96 3.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.764 ' HG ' HG23 ' A' ' 47' ' ' VAL . 0.0 OUTLIER -85.63 133.51 34.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.135 . . . . 0.0 109.34 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . 0.441 ' O ' ' HB2' ' A' ' 42' ' ' ASP . 1.2 p -151.02 179.76 7.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.997 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . 0.605 ' O ' HD12 ' A' ' 45' ' ' LEU . 10.5 m-20 63.47 30.32 15.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . 0.446 ' O ' ' C ' ' A' ' 44' ' ' LEU . 1.5 m-20 61.98 73.51 0.47 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 109.288 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.478 ' HA ' ' CD1' ' A' ' 40' ' ' LEU . 2.2 pp 37.15 51.28 1.04 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.647 HD23 ' O ' ' A' ' 86' ' ' ALA . 16.5 mt -109.01 -33.07 7.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.292 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.46 ' CD2' ' HB3' ' A' ' 45' ' ' LEU . 4.3 m-70 -152.65 119.36 5.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 109.619 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' VAL . . . . . 0.829 HG13 HG13 ' A' ' 49' ' ' VAL . 0.4 OUTLIER -99.25 115.96 41.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.809 ' CG2' HG21 ' A' ' 92' ' ' VAL . 7.8 m -78.99 92.27 4.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 110.382 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.829 HG13 HG13 ' A' ' 47' ' ' VAL . 28.4 m -87.53 120.79 37.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.544 1.153 . . . . 0.0 109.292 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' TYR . . . . . 0.635 ' H ' HG13 ' A' ' 35' ' ' VAL . 6.4 m-85 -99.28 65.35 1.41 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 110.999 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.755 HD12 ' CE1' ' A' ' 91' ' ' PHE . 71.7 mt -37.41 122.76 0.93 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.412 1.07 . . . . 0.0 109.276 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' ASP . . . . . 0.582 ' O ' ' C ' ' A' ' 53' ' ' CYS . 34.1 t70 -120.81 -4.36 9.68 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.51 1.131 . . . . 0.0 109.275 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.987 ' HB3' HG21 ' A' ' 62' ' ' VAL . 12.8 p 26.38 -133.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 108.315 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . 0.562 ' O ' ' CB ' ' A' ' 55' ' ' ASN . 2.3 m-85 -88.62 43.8 1.16 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.436 1.085 . . . . 0.0 110.991 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . 0.562 ' CB ' ' O ' ' A' ' 54' ' ' TYR . 9.6 t-20 87.18 39.06 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 109.325 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . 0.441 ' HA ' ' HB ' ' A' ' 59' ' ' ILE . 0.0 OUTLIER 66.42 6.1 4.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 110.356 -179.944 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 19.2 mt-10 -82.28 -19.03 40.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.127 . . . . 0.0 110.263 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.769 ' O ' HG23 ' A' ' 62' ' ' VAL . 1.6 tt0 -121.07 6.18 10.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 110.333 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 59' ' ' ILE . . . . . 0.714 HG13 HG23 ' A' ' 63' ' ' VAL . 1.3 tp -54.1 -53.06 31.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.508 1.13 . . . . 0.0 109.325 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 60' ' ' ASP . . . . . 0.517 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.2 OUTLIER -39.4 -38.71 0.58 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.259 -179.969 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 61' ' ' ARG . . . . . 0.48 ' C ' HG21 ' A' ' 29' ' ' THR . 1.2 mmt180 -80.7 -43.03 20.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 110.345 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 0.987 HG21 ' HB3' ' A' ' 53' ' ' CYS . 15.8 t -63.63 -62.18 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.279 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 63' ' ' VAL . . . . . 0.81 HG13 ' CZ ' ' A' ' 91' ' ' PHE . 63.0 t -49.13 -45.1 17.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.547 1.154 . . . . 0.0 109.3 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -62.05 -32.79 83.51 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.519 1.137 . . . . 0.0 111.019 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 65' ' ' ALA . . . . . 0.469 ' O ' ' CG ' ' A' ' 68' ' ' GLN . . . -77.13 -42.58 37.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 0.752 . . . . 0.0 109.329 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 66' ' ' PHE . . . . . 0.743 ' CZ ' HD21 ' A' ' 51' ' ' LEU . 4.4 m-85 -58.75 -21.57 55.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 110.977 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -77.05 42.69 0.33 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.313 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 68' ' ' GLN . . . . . 0.469 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 4.9 pt20 179.06 -30.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.498 1.124 . . . . 0.0 110.275 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . 0.731 ' HB1' ' CD1' ' A' ' 25' ' ' ILE . . . -76.31 -19.05 58.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.267 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . 0.482 ' HA ' ' CD2' ' A' ' 73' ' ' PHE . 2.9 ttmt -48.45 -21.56 0.57 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.433 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -58.78 -48.69 83.89 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.488 1.117 . . . . 0.0 110.964 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.684 ' O ' HG23 ' A' ' 76' ' ' VAL . 4.6 m -76.29 -40.23 35.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.49 0.759 . . . . 0.0 109.336 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 73' ' ' PHE . . . . . 0.644 ' HA ' HD11 ' A' ' 17' ' ' ILE . 13.6 m-30 -55.72 -44.27 77.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 111.004 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 34.1 m -72.92 -29.68 63.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 110.021 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 75' ' ' ARG . . . . . 0.507 ' HA ' ' HB3' ' A' ' 78' ' ' ALA . 0.0 OUTLIER -70.78 -32.75 69.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.09 . . . . 0.0 110.304 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 76' ' ' VAL . . . . . 1.07 HG13 HD22 ' A' ' 16' ' ' LEU . 79.2 t -48.74 -60.14 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.872 HD11 HG13 ' A' ' 89' ' ' ILE . 0.5 OUTLIER -70.72 -32.95 70.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.507 ' HB3' ' HA ' ' A' ' 75' ' ' ARG . . . -45.63 -42.68 11.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . 0.408 ' C ' ' O ' ' A' ' 78' ' ' ALA . 0.1 OUTLIER -39.09 -30.41 0.05 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.117 . . . . 0.0 109.577 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . 0.448 ' N ' ' O ' ' A' ' 78' ' ' ALA . 6.8 m120 -106.23 -74.67 0.65 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.556 HD12 ' HB1' ' A' ' 86' ' ' ALA . 0.8 OUTLIER -64.94 -166.2 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.322 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 82' ' ' TYR . . . . . 0.511 ' O ' ' CB ' ' A' ' 83' ' ' LEU . 25.3 t80 -166.34 166.47 16.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 110.994 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 0.661 ' O ' ' HB2' ' A' ' 84' ' ' ALA . 5.6 tt 88.1 -83.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . 0.661 ' HB2' ' O ' ' A' ' 83' ' ' LEU . . . 164.85 -58.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 4.3 mmtp -53.21 -28.22 25.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.089 . . . . 0.0 109.287 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 86' ' ' ALA . . . . . 0.733 ' C ' HG12 ' A' ' 87' ' ' VAL . . . -64.35 -15.95 61.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.311 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.856 ' CG2' HD13 ' A' ' 77' ' ' LEU . 0.8 OUTLIER 162.66 127.78 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -180.0 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . 0.467 ' O ' ' O ' ' A' ' 89' ' ' ILE . 1.3 pt20 -147.89 15.84 1.08 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.296 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.872 HG13 HD11 ' A' ' 77' ' ' LEU . 7.7 mt 59.37 143.69 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.485 1.115 . . . . 0.0 109.261 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . 0.763 ' O ' HG22 ' A' ' 49' ' ' VAL . 3.9 t-160 -104.83 126.91 52.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.596 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 91' ' ' PHE . . . . . 0.81 ' CZ ' HG13 ' A' ' 63' ' ' VAL . 1.2 t80 -97.79 121.03 39.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.553 1.158 . . . . 0.0 110.95 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 92' ' ' VAL . . . . . 0.809 HG21 ' CG2' ' A' ' 48' ' ' THR . 5.2 t -120.99 154.08 24.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.576 1.172 . . . . 0.0 109.287 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' GLU . . . . . 0.499 ' CG ' ' N ' ' A' ' 8' ' ' ARG . 1.1 tt0 . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 110.268 -0.271 . . . . 0.0 110.268 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.499 ' N ' ' CG ' ' A' ' 7' ' ' GLU . 8.5 ptt180 41.76 -170.78 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 110.292 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.931 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.5 OUTLIER -43.91 -39.13 3.78 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 1.141 . . . . 0.0 109.274 -179.947 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.437 ' O ' HD13 ' A' ' 14' ' ' ILE . 9.8 tt0 -40.17 -71.17 0.09 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.0 110.291 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . 0.457 ' CB ' ' HG3' ' A' ' 7' ' ' GLU . 1.6 t-20 -48.14 -38.14 17.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.424 1.077 . . . . 0.0 109.285 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' ASP . . . . . 0.46 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 2.4 t70 -53.95 -63.9 1.0 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.275 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.931 HD12 ' O ' ' A' ' 9' ' ' LEU . 3.3 mp -46.38 -37.69 3.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.318 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.437 HD13 ' O ' ' A' ' 10' ' ' GLU . 1.5 mp -63.82 -40.1 87.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 109.255 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.438 ' N ' ' O ' ' A' ' 12' ' ' ASP . 0.5 OUTLIER -69.14 -23.3 63.94 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.523 1.14 . . . . 0.0 110.299 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.483 HD12 ' CG1' ' A' ' 76' ' ' VAL . 1.1 mm? -66.46 -69.64 0.29 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 109.267 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.594 HD11 ' HA ' ' A' ' 73' ' ' PHE . 3.5 mm -55.26 -21.86 9.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.297 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -74.35 -45.22 48.52 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.445 1.09 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.57 -27.79 58.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.284 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.655 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.6 OUTLIER -72.31 -65.59 0.76 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 110.428 179.968 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.655 ' N ' HG22 ' A' ' 20' ' ' THR . 11.2 t -54.68 -20.53 5.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.266 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.526 ' HA ' HD13 ' A' ' 22' ' ' ILE . 0.4 OUTLIER -54.79 -40.44 52.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 109.322 179.97 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 26.7 t60 -141.42 30.76 1.72 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.549 1.155 . . . . 0.0 109.569 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.847 ' HG2' HG11 ' A' ' 72' ' ' VAL . 0.3 OUTLIER -145.95 179.27 7.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 110.256 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.705 HD11 HG21 ' A' ' 72' ' ' VAL . 16.7 mm 68.51 8.43 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.44 1.088 . . . . 0.0 109.261 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER 43.54 42.27 3.9 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.483 1.114 . . . . 0.0 111.026 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 13.2 t-20 41.58 42.47 2.01 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -54.24 -73.22 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.118 . . . . 0.0 110.295 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.949 ' O ' HG22 ' A' ' 32' ' ' THR . 0.4 OUTLIER -158.16 -46.04 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.389 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' VAL . . . . . 1.023 ' HA ' HG13 ' A' ' 62' ' ' VAL . 5.9 m -39.1 -28.25 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 109.287 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . 0.487 ' N ' ' O ' ' A' ' 29' ' ' THR . 0.9 OUTLIER -45.7 -25.28 0.46 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 109.28 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . 0.949 HG22 ' O ' ' A' ' 29' ' ' THR . 3.2 t -89.77 -33.62 16.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.417 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . 0.6 ' HA3' HG11 ' A' ' 62' ' ' VAL . . . -48.31 150.55 3.19 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.514 1.134 . . . . 0.0 111.002 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.436 ' O ' ' C ' ' A' ' 35' ' ' VAL . 1.5 m-70 -162.41 91.31 0.76 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 0.783 . . . . 0.0 109.59 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.877 ' O ' HG22 ' A' ' 36' ' ' THR . 5.6 t -36.78 -62.52 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.294 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 0.877 HG22 ' O ' ' A' ' 35' ' ' VAL . 0.8 OUTLIER 75.51 -3.22 2.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.102 . . . . 0.0 110.366 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' HIS . . . . . 0.68 ' CE1' HG22 ' A' ' 36' ' ' THR . 0.0 OUTLIER -145.37 -88.06 0.11 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.614 179.951 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.693 HG23 HG11 ' A' ' 35' ' ' VAL . 0.4 OUTLIER 74.66 150.48 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.268 179.956 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . 0.444 ' O ' ' CE ' ' A' ' 39' ' ' LYS . 3.0 ttpt -129.19 102.4 6.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.5 HD21 ' HA ' ' A' ' 44' ' ' LEU . 1.0 OUTLIER -74.52 142.53 44.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.138 . . . . 0.0 109.297 179.971 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . 0.443 ' N ' HD13 ' A' ' 40' ' ' LEU . 40.2 t -163.82 145.13 8.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 110.009 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . 0.49 ' HB2' ' CB ' ' A' ' 45' ' ' LEU . 0.7 OUTLIER 71.46 5.13 5.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.322 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . 0.571 ' O ' HD12 ' A' ' 44' ' ' LEU . 8.4 t70 73.57 62.11 0.09 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 0.0 109.326 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.571 HD12 ' O ' ' A' ' 43' ' ' ASP . 0.4 OUTLIER 86.9 -40.59 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.089 . . . . 0.0 109.319 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.508 HD23 ' O ' ' A' ' 86' ' ' ALA . 0.6 OUTLIER -36.94 -33.37 0.05 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 109.293 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.46 ' N ' ' O ' ' A' ' 44' ' ' LEU . 7.9 m-70 -130.57 112.63 13.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 109.632 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' VAL . . . . . 0.744 HG12 HG13 ' A' ' 49' ' ' VAL . 75.8 t -116.71 92.71 2.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 1.106 HG23 HG21 ' A' ' 92' ' ' VAL . 3.5 m -79.1 91.64 4.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.117 . . . . 0.0 110.423 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.799 HG22 ' O ' ' A' ' 90' ' ' HIS . 34.4 m -90.49 102.71 13.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' TYR . . . . . 0.619 ' HB2' ' CD2' ' A' ' 37' ' ' HIS . 58.4 m-85 -69.86 -29.75 67.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.125 . . . . 0.0 110.956 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.698 HD11 ' CZ ' ' A' ' 66' ' ' PHE . 19.2 mt 54.77 101.92 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 109.322 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' ASP . . . . . 0.568 ' O ' ' C ' ' A' ' 53' ' ' CYS . 27.4 t70 -104.84 1.19 28.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 109.307 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.867 ' HB2' HD12 ' A' ' 59' ' ' ILE . 3.8 t 29.29 -138.58 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.109 . . . . 0.0 108.291 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -72.6 -41.2 65.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 110.98 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 21.8 m120 -155.03 -66.06 0.13 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.341 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 179.0 -34.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.536 1.148 . . . . 0.0 110.281 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 7.6 pt-20 -61.68 -11.63 12.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 110.304 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.962 ' O ' HG23 ' A' ' 62' ' ' VAL . 2.1 tm0? -107.45 -15.2 14.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.539 1.149 . . . . 0.0 110.27 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 59' ' ' ILE . . . . . 0.867 HD12 ' HB2' ' A' ' 53' ' ' CYS . 0.9 OUTLIER -59.81 -53.69 44.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.558 1.161 . . . . 0.0 109.329 -179.983 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 60' ' ' ASP . . . . . 0.484 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 32.8 t70 -40.95 -38.22 0.93 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 61' ' ' ARG . . . . . 0.405 ' C ' HG21 ' A' ' 29' ' ' THR . 11.3 mtp180 -79.75 -40.13 29.49 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.344 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 1.023 HG13 ' HA ' ' A' ' 30' ' ' VAL . 20.5 t -65.1 -64.52 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.248 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 63' ' ' VAL . . . . . . . . . . . . . 85.3 t -48.1 -45.24 12.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.279 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -59.42 -34.79 82.5 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.488 1.118 . . . . 0.0 111.015 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 65' ' ' ALA . . . . . 0.408 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.17 -40.15 46.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 0.773 . . . . 0.0 109.315 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 66' ' ' PHE . . . . . 0.698 ' CZ ' HD11 ' A' ' 51' ' ' LEU . 3.5 m-85 -56.23 -22.96 32.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 110.997 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.5 t-20 -67.16 -40.34 86.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 28.6 mt-30 -77.02 -11.74 59.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 110.304 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . 0.778 ' O ' ' N ' ' A' ' 71' ' ' GLY . . . -76.22 -73.28 0.28 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.288 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . 0.617 ' O ' ' N ' ' A' ' 73' ' ' PHE . 5.0 mtmm 33.82 -82.13 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.778 ' N ' ' O ' ' A' ' 69' ' ' ALA . . . -23.86 -64.88 0.04 OUTLIER Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.511 1.132 . . . . 0.0 110.99 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.847 HG11 ' HG2' ' A' ' 24' ' ' GLU . 5.4 m -70.52 -39.75 76.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.462 0.742 . . . . 0.0 109.335 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 73' ' ' PHE . . . . . 0.796 ' CD1' HG23 ' A' ' 72' ' ' VAL . 5.3 m-30 -80.16 38.18 0.4 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 110.973 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 16.3 t -163.98 -37.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.105 . . . . 0.0 110.013 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 75' ' ' ARG . . . . . 0.511 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 0.3 OUTLIER -74.36 -25.19 59.36 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.107 . . . . 0.0 110.299 -179.996 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 76' ' ' VAL . . . . . 0.831 HG23 ' O ' ' A' ' 72' ' ' VAL . 59.7 t -55.58 -54.06 29.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.325 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.608 ' HB2' HG21 ' A' ' 87' ' ' VAL . 1.1 mp -71.26 -31.54 67.64 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.485 1.116 . . . . 0.0 109.351 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.511 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -45.88 -42.16 12.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 109.309 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . 0.407 ' C ' ' O ' ' A' ' 78' ' ' ALA . 3.1 t60 -39.2 -30.21 0.05 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 109.583 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . 0.448 ' N ' ' O ' ' A' ' 78' ' ' ALA . 2.6 m-80 -112.73 -72.31 0.71 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 32.2 mt -102.4 115.33 30.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.567 1.167 . . . . 0.0 109.252 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 82' ' ' TYR . . . . . 0.529 ' O ' ' CB ' ' A' ' 83' ' ' LEU . 46.5 p90 -113.86 163.6 14.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 111.034 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 0.754 HD23 ' H ' ' A' ' 84' ' ' ALA . 1.0 OUTLIER 90.9 145.59 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.289 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . 0.754 ' H ' HD23 ' A' ' 83' ' ' LEU . . . -38.66 -60.83 0.78 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 5.7 mtmt -71.12 58.21 0.23 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.267 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 86' ' ' ALA . . . . . 0.64 ' HB3' ' O ' ' A' ' 83' ' ' LEU . . . -159.95 -57.74 0.06 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.608 HG21 ' HB2' ' A' ' 77' ' ' LEU . 27.9 m -159.49 -173.54 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.307 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . 0.527 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 0.0 OUTLIER 158.53 -21.74 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.543 1.152 . . . . 0.0 110.359 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.433 ' CD1' HD11 ' A' ' 17' ' ' ILE . 2.0 mt 70.19 126.16 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . 0.799 ' O ' HG22 ' A' ' 49' ' ' VAL . 2.6 t60 -98.04 142.93 29.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.613 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 91' ' ' PHE . . . . . 0.592 ' O ' ' CD1' ' A' ' 91' ' ' PHE . 0.4 OUTLIER -103.06 130.97 50.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 111.006 179.993 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 92' ' ' VAL . . . . . 1.106 HG21 HG23 ' A' ' 48' ' ' THR . 28.3 t -132.86 163.96 36.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.544 1.153 . . . . 0.0 109.328 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . 0.465 ' N ' ' CG1' ' A' ' 92' ' ' VAL . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 109.28 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' GLU . . . . . 0.492 ' O ' ' CB ' ' A' ' 10' ' ' GLU . 4.0 mt-10 . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.282 -0.266 . . . . 0.0 110.282 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 41.36 -146.4 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.555 1.16 . . . . 0.0 110.316 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.438 ' O ' ' N ' ' A' ' 12' ' ' ASP . 0.4 OUTLIER -42.62 -41.47 3.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.29 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.739 ' HA ' HD12 ' A' ' 13' ' ' ILE . 0.0 OUTLIER -43.46 -57.02 3.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.264 -179.962 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . 0.414 ' HB2' ' N ' ' A' ' 7' ' ' GLU . 2.8 t30 -56.89 -32.14 65.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.137 . . . . 0.0 109.278 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' ASP . . . . . 0.438 ' N ' ' O ' ' A' ' 9' ' ' LEU . 3.3 t0 -63.72 -45.58 89.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.739 HD12 ' HA ' ' A' ' 10' ' ' GLU . 3.2 mt -62.6 -47.45 92.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.481 HD11 ' CG1' ' A' ' 38' ' ' VAL . 2.0 mp -57.75 -42.66 82.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 109.273 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.13 -16.75 62.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 110.302 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.666 HD12 ' CG1' ' A' ' 76' ' ' VAL . 0.1 OUTLIER -68.85 -65.09 0.75 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 0.0 109.294 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.895 HD11 ' HA ' ' A' ' 73' ' ' PHE . 1.3 mm -57.9 -24.9 24.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -74.35 -42.47 59.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 109.289 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.48 -23.18 66.78 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 110.315 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.52 HG21 ' HB ' ' A' ' 72' ' ' VAL . 0.7 OUTLIER -77.27 -55.13 5.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 110.38 -179.983 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.897 HG11 ' HA ' ' A' ' 31' ' ' LYS . 58.7 t -68.42 -5.78 4.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.263 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.485 HD13 ' HA ' ' A' ' 22' ' ' ILE . 0.5 OUTLIER -66.48 -51.76 53.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.112 . . . . 0.0 109.298 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.9 m170 -141.39 45.96 1.72 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 109.561 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.507 ' CB ' ' O ' ' A' ' 20' ' ' THR . 0.2 OUTLIER -148.55 -40.7 0.16 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 110.301 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.979 HD11 ' CG2' ' A' ' 72' ' ' VAL . 1.1 mm -109.32 3.17 9.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' TYR . . . . . 0.433 ' C ' ' O ' ' A' ' 25' ' ' ILE . 0.6 OUTLIER -35.41 -53.05 0.65 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 0.0 111.027 179.991 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -95.27 80.81 3.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.105 . . . . 0.0 109.309 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.764 ' HB2' HG22 ' A' ' 25' ' ' ILE . 2.5 mt-10 -157.66 -102.08 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 110.305 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 1.024 ' O ' HG22 ' A' ' 32' ' ' THR . 0.4 OUTLIER -174.53 -52.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 110.423 -179.959 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' VAL . . . . . 1.031 ' HA ' HG13 ' A' ' 62' ' ' VAL . 17.8 m -40.8 -28.34 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 109.242 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . 0.897 ' HA ' HG11 ' A' ' 21' ' ' VAL . 0.1 OUTLIER -48.77 -22.45 0.81 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.537 1.148 . . . . 0.0 109.322 -179.961 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . 1.024 HG22 ' O ' ' A' ' 29' ' ' THR . 4.3 t -90.71 -29.27 17.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.394 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . 0.481 ' N ' ' O ' ' A' ' 30' ' ' VAL . . . -36.74 -84.62 0.01 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.503 1.127 . . . . 0.0 110.995 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.437 ' CD2' ' O ' ' A' ' 31' ' ' LYS . 56.6 m-70 66.86 102.98 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 0.772 . . . . 0.0 109.568 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.983 HG11 ' HB ' ' A' ' 38' ' ' VAL . 42.0 t -71.04 147.8 10.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -103.25 -29.72 11.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 110.437 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' HIS . . . . . . . . . . . . . 8.3 t-160 -163.05 78.45 0.45 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.525 1.141 . . . . 0.0 109.576 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.983 ' HB ' HG11 ' A' ' 35' ' ' VAL . 2.6 p -73.27 128.63 36.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.563 1.164 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . 0.422 ' HE3' ' N ' ' A' ' 40' ' ' LEU . 0.0 OUTLIER -93.16 94.92 9.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 0.0 109.333 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 1.03 HD23 ' CG2' ' A' ' 47' ' ' VAL . 1.4 tm? -109.25 137.63 46.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . 0.65 ' N ' HD13 ' A' ' 40' ' ' LEU . 4.3 p -162.51 178.94 8.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 110.027 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . 0.706 ' O ' HD12 ' A' ' 45' ' ' LEU . 22.1 t0 65.41 64.67 0.59 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.308 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . 0.567 ' O ' HD12 ' A' ' 44' ' ' LEU . 4.7 m-20 46.4 56.09 6.73 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.861 ' HA ' HD21 ' A' ' 40' ' ' LEU . 0.5 OUTLIER 38.89 58.03 1.81 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 -179.964 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.76 HD22 ' HA ' ' A' ' 86' ' ' ALA . 25.2 mt -108.34 -44.65 4.07 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.467 1.104 . . . . 0.0 109.351 179.939 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.491 ' O ' HD22 ' A' ' 40' ' ' LEU . 10.2 m-70 -112.57 111.88 23.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.625 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' VAL . . . . . 1.03 ' CG2' HD23 ' A' ' 40' ' ' LEU . 38.6 t -106.77 97.79 6.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.521 1.138 . . . . 0.0 109.322 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.801 HG23 HG21 ' A' ' 92' ' ' VAL . 41.3 m -80.84 88.65 5.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 110.384 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.48 HG22 ' HA ' ' A' ' 91' ' ' PHE . 17.2 m -78.35 131.51 34.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' TYR . . . . . 0.412 ' O ' ' O ' ' A' ' 51' ' ' LEU . 3.9 m-30 -86.71 -27.68 23.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 111.022 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.619 ' O ' HD11 ' A' ' 59' ' ' ILE . 15.8 mt 57.04 109.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' ASP . . . . . 0.406 ' O ' ' O ' ' A' ' 33' ' ' GLY . 0.2 OUTLIER -130.78 76.78 1.75 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 109.295 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.755 ' HB3' HG21 ' A' ' 62' ' ' VAL . 6.6 p -70.64 -120.09 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 0.0 108.27 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . 0.437 ' O ' ' CB ' ' A' ' 55' ' ' ASN . 4.4 m-85 -83.23 43.62 0.89 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 111.012 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . 0.437 ' CB ' ' O ' ' A' ' 54' ' ' TYR . 4.3 t30 77.76 44.51 0.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.248 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . 0.444 ' HG2' HD13 ' A' ' 59' ' ' ILE . 3.0 mmm180 64.78 7.75 4.08 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.147 . . . . 0.0 110.308 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 34.2 mt-10 -81.86 -12.17 58.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 110.317 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.614 ' O ' HG23 ' A' ' 62' ' ' VAL . 0.4 OUTLIER -130.8 6.88 4.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 110.299 -179.983 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 59' ' ' ILE . . . . . 0.619 HD11 ' O ' ' A' ' 51' ' ' LEU . 0.3 OUTLIER -52.02 -53.25 18.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 109.331 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 60' ' ' ASP . . . . . 0.505 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.6 OUTLIER -39.82 -38.2 0.64 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.312 179.974 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 61' ' ' ARG . . . . . 0.412 ' C ' HG21 ' A' ' 29' ' ' THR . 5.4 mmt85 -79.66 -45.91 18.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 110.299 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 1.031 HG13 ' HA ' ' A' ' 30' ' ' VAL . 17.0 t -61.63 -64.9 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.307 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 63' ' ' VAL . . . . . 0.481 HG21 ' CE ' ' A' ' 93' ' ' LYS . 69.9 t -48.55 -44.73 14.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.344 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -62.57 -28.66 71.71 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.456 1.097 . . . . 0.0 111.018 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 65' ' ' ALA . . . . . 0.583 ' HB3' HG13 ' A' ' 30' ' ' VAL . . . -76.94 -45.15 28.8 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.542 0.789 . . . . 0.0 109.283 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 66' ' ' PHE . . . . . 0.63 ' CE1' ' HB ' ' A' ' 30' ' ' VAL . 11.6 m-85 -56.81 -24.34 50.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 111.007 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.4 m120 -76.15 41.52 0.23 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.326 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 68' ' ' GLN . . . . . 0.501 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 7.4 pt20 -179.12 -29.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.565 1.165 . . . . 0.0 110.293 -179.949 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . 0.635 ' HB3' ' CE2' ' A' ' 73' ' ' PHE . . . -76.26 -16.85 59.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . 0.54 ' C ' ' O ' ' A' ' 69' ' ' ALA . 3.6 mtmp? -29.6 -47.0 0.06 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.55 ' O ' ' HB2' ' A' ' 75' ' ' ARG . . . -29.08 -54.99 0.16 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.549 1.156 . . . . 0.0 111.023 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.979 ' CG2' HD11 ' A' ' 25' ' ' ILE . 4.5 m -81.28 -40.55 18.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.541 0.789 . . . . 0.0 109.277 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 73' ' ' PHE . . . . . 0.944 ' CD1' HG23 ' A' ' 72' ' ' VAL . 2.2 m-30 -79.85 40.23 0.45 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 111.005 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 1.6 p -164.16 -38.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 0.0 110.005 -179.934 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 75' ' ' ARG . . . . . 0.55 ' HB2' ' O ' ' A' ' 71' ' ' GLY . 0.0 OUTLIER -76.43 -22.73 54.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 110.312 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 76' ' ' VAL . . . . . 0.911 HG23 ' O ' ' A' ' 72' ' ' VAL . 75.8 t -58.09 -60.11 2.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 109.281 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.461 ' HB2' ' CG2' ' A' ' 87' ' ' VAL . 0.3 OUTLIER -71.35 -24.62 62.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 109.278 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.443 ' CB ' ' HA ' ' A' ' 75' ' ' ARG . . . -51.92 -55.43 20.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 109.313 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 2.7 t60 -51.08 -21.6 1.96 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.635 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 12.4 t-20 -84.04 -60.54 2.07 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.512 1.132 . . . . 0.0 109.293 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.535 ' O ' ' CB ' ' A' ' 82' ' ' TYR . 4.1 mm? -108.04 -55.46 2.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 82' ' ' TYR . . . . . 0.535 ' CB ' ' O ' ' A' ' 81' ' ' LEU . 0.1 OUTLIER 75.66 -155.27 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 110.983 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 1.027 HD22 ' N ' ' A' ' 84' ' ' ALA . 0.0 OUTLIER 62.11 143.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 -179.963 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . 1.027 ' N ' HD22 ' A' ' 83' ' ' LEU . . . -26.99 -94.11 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . 0.933 ' HG3' HD11 ' A' ' 83' ' ' LEU . 0.0 OUTLIER -54.63 -170.7 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.328 179.949 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 86' ' ' ALA . . . . . 0.792 ' C ' HG13 ' A' ' 87' ' ' VAL . . . 64.47 105.78 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.792 HG13 ' C ' ' A' ' 86' ' ' ALA . 0.8 OUTLIER 70.58 157.3 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.43 1.081 . . . . 0.0 109.312 -179.981 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . 0.536 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 18.8 tt0 157.46 -21.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.13 . . . . 0.0 110.274 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.412 ' CD1' HD11 ' A' ' 77' ' ' LEU . 15.7 mt 67.0 128.11 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.269 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . 0.446 ' CD2' ' O ' ' A' ' 91' ' ' PHE . 83.6 t60 -133.11 147.33 52.13 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.473 1.108 . . . . 0.0 109.604 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 91' ' ' PHE . . . . . 0.492 ' O ' HG23 ' A' ' 92' ' ' VAL . 7.1 p90 -91.0 169.01 11.24 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 110.975 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 92' ' ' VAL . . . . . 0.801 HG21 HG23 ' A' ' 48' ' ' THR . 2.1 t -154.9 -77.64 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.293 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . 0.721 ' N ' HG12 ' A' ' 92' ' ' VAL . 18.2 mtmm . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.292 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' GLU . . . . . 0.578 ' O ' ' N ' ' A' ' 9' ' ' LEU . 4.6 mt-10 . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.26 -0.274 . . . . 0.0 110.26 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.486 ' HD2' ' N ' ' A' ' 9' ' ' LEU . 3.7 tmm_? 33.09 -90.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 110.295 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.578 ' N ' ' O ' ' A' ' 7' ' ' GLU . 1.3 tp -58.03 -55.69 31.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.1 . . . . 0.0 109.242 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.997 ' HA ' HD12 ' A' ' 13' ' ' ILE . 7.8 tt0 -52.77 -38.73 61.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 110.309 -179.926 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -57.36 -40.82 78.89 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 109.284 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -68.84 -37.05 78.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.997 HD12 ' HA ' ' A' ' 10' ' ' GLU . 32.5 mt -61.44 -52.01 66.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.451 1.094 . . . . 0.0 109.334 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.575 HD11 HG11 ' A' ' 38' ' ' VAL . 1.8 mp -53.5 -53.83 22.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.109 . . . . 0.0 109.287 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 3.6 ttm-85 -64.35 -14.36 55.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.1 . . . . 0.0 110.31 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.57 ' CD1' HG13 ' A' ' 76' ' ' VAL . 0.1 OUTLIER -68.76 -59.53 3.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 109.27 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.674 HD11 HD12 ' A' ' 89' ' ' ILE . 1.1 mm -56.53 -34.32 41.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 109.272 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 1.5 m-20 -66.84 -50.16 63.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.577 ' O ' HD12 ' A' ' 22' ' ' ILE . 0.1 OUTLIER -61.25 -15.56 36.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.684 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.5 OUTLIER -75.62 -66.66 0.75 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.158 . . . . 0.0 110.382 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.711 ' O ' ' C ' ' A' ' 22' ' ' ILE . 16.2 t -41.37 -47.95 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.711 ' C ' ' O ' ' A' ' 21' ' ' VAL . 20.2 mt 3.81 -82.24 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.555 1.159 . . . . 0.0 109.281 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.565 ' CG ' ' O ' ' A' ' 23' ' ' HIS . 0.0 OUTLIER -141.73 19.29 2.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.607 179.983 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.461 ' OE1' HG11 ' A' ' 72' ' ' VAL . 0.0 OUTLIER -93.85 -31.3 14.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 110.282 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.852 HG21 HG22 ' A' ' 30' ' ' VAL . 9.8 mm -88.86 11.99 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 109.276 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' TYR . . . . . 0.449 ' C ' ' N ' ' A' ' 28' ' ' GLU . 0.1 OUTLIER 45.83 46.5 11.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 110.988 -179.964 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 26' ' ' TYR . 42.0 m-20 40.12 29.88 0.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.092 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.455 ' HB3' HG22 ' A' ' 25' ' ' ILE . 29.3 tp10 -43.55 -76.81 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.281 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.527 ' O ' ' N ' ' A' ' 31' ' ' LYS . 0.4 OUTLIER -162.06 -46.04 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 110.398 -179.995 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' VAL . . . . . 0.979 ' HA ' HG13 ' A' ' 62' ' ' VAL . 3.3 m -40.17 -24.8 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.276 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . 0.527 ' N ' ' O ' ' A' ' 29' ' ' THR . 4.4 tmtm? -67.16 40.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.113 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . 0.62 ' H ' ' C ' ' A' ' 30' ' ' VAL . 12.8 t -150.4 -36.82 0.15 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 0.0 110.42 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . 0.478 ' HA3' HD22 ' A' ' 51' ' ' LEU . . . -36.61 -73.81 0.11 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.514 1.133 . . . . 0.0 110.995 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.424 ' HB2' ' O ' ' A' ' 33' ' ' GLY . 25.3 m-70 68.05 91.21 0.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 0.763 . . . . 0.0 109.59 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.903 HG11 HG23 ' A' ' 38' ' ' VAL . 59.4 t -66.64 151.16 10.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 109.273 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 2.8 p -134.55 25.43 3.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 110.397 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' HIS . . . . . 0.679 ' H ' HG12 ' A' ' 35' ' ' VAL . 0.1 OUTLIER -156.96 -73.31 0.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.429 1.081 . . . . 0.0 109.582 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.903 HG23 HG11 ' A' ' 35' ' ' VAL . 0.9 OUTLIER 59.83 116.34 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.303 -179.946 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -131.33 122.76 26.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.979 HD12 ' HA ' ' A' ' 44' ' ' LEU . 2.3 mm? -93.86 154.12 17.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 109.308 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.4 m -153.99 142.73 20.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 110.037 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . 0.538 ' O ' HD12 ' A' ' 45' ' ' LEU . 3.5 t0 63.07 85.32 0.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . 0.789 ' O ' HD12 ' A' ' 44' ' ' LEU . 2.9 t0 38.4 55.55 1.81 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 109.267 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.979 ' HA ' HD12 ' A' ' 40' ' ' LEU . 0.2 OUTLIER 36.71 44.91 0.37 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.934 HD23 HG12 ' A' ' 87' ' ' VAL . 12.7 mt -86.21 -33.2 20.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.414 1.071 . . . . 0.0 109.341 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.863 ' O ' HD13 ' A' ' 40' ' ' LEU . 16.0 m-70 -119.3 124.95 47.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.575 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' VAL . . . . . 0.854 ' HB ' HG23 ' A' ' 89' ' ' ILE . 92.5 t -101.66 100.57 10.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.276 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 1.046 HG23 HG21 ' A' ' 92' ' ' VAL . 99.9 m -79.49 87.53 5.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 110.383 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.654 HG13 HG12 ' A' ' 47' ' ' VAL . 27.8 m -83.03 126.1 40.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 109.253 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' TYR . . . . . 0.445 ' H ' HG13 ' A' ' 35' ' ' VAL . 4.1 m-85 -93.4 59.25 2.94 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.467 1.104 . . . . 0.0 110.995 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.603 HD21 ' CZ ' ' A' ' 66' ' ' PHE . 28.8 mt -37.26 125.12 0.99 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.33 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' ASP . . . . . 0.662 ' O ' ' C ' ' A' ' 53' ' ' CYS . 2.8 t0 -120.53 -5.49 9.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.12 . . . . 0.0 109.345 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.662 ' C ' ' O ' ' A' ' 52' ' ' ASP . 33.8 t 18.39 -103.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 108.299 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . 0.478 ' O ' ' HB2' ' A' ' 55' ' ' ASN . 5.0 m-85 -138.34 76.46 1.58 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 110.95 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . 0.502 ' CB ' ' HG3' ' A' ' 57' ' ' GLU . 1.8 m120 67.85 39.26 2.65 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . 0.571 ' HA ' ' HB ' ' A' ' 59' ' ' ILE . 0.0 OUTLIER 44.4 25.17 0.11 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 110.273 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.502 ' HG3' ' CB ' ' A' ' 55' ' ' ASN . 16.4 mt-10 -82.69 -22.98 34.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.468 1.105 . . . . 0.0 110.29 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.455 ' O ' ' N ' ' A' ' 61' ' ' ARG . 1.5 tp60 -122.05 -6.38 8.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.54 1.15 . . . . 0.0 110.34 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 59' ' ' ILE . . . . . 0.571 ' HB ' ' HA ' ' A' ' 56' ' ' ARG . 0.7 OUTLIER -42.01 -50.83 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.455 1.097 . . . . 0.0 109.297 -179.999 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 60' ' ' ASP . . . . . 0.447 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 78.3 m-20 -40.25 -37.36 0.63 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.149 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 61' ' ' ARG . . . . . 0.455 ' N ' ' O ' ' A' ' 58' ' ' GLN . 0.1 OUTLIER -80.78 -43.65 19.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 110.288 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 0.979 HG13 ' HA ' ' A' ' 30' ' ' VAL . 19.8 t -61.84 -61.89 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.34 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 63' ' ' VAL . . . . . 0.514 HG13 ' CG ' ' A' ' 91' ' ' PHE . 36.7 t -52.49 -42.32 38.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -61.15 -38.89 96.35 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.509 1.13 . . . . 0.0 110.974 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -75.42 -37.98 60.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 0.785 . . . . 0.0 109.296 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 66' ' ' PHE . . . . . 0.672 ' CE1' ' HB ' ' A' ' 30' ' ' VAL . 1.6 m-85 -56.04 -26.41 48.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 111.055 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 47.2 t-20 -63.35 -53.43 52.7 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 18.5 mt-30 -76.8 -0.86 25.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 110.296 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . 0.656 ' HB1' ' CD1' ' A' ' 25' ' ' ILE . . . -113.57 2.84 15.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 0.0 109.3 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . 0.417 ' O ' ' CB ' ' A' ' 74' ' ' SER . 24.7 mttt -61.8 -11.79 14.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.281 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -71.63 -61.29 3.91 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.539 1.149 . . . . 0.0 110.988 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.59 HG21 HD11 ' A' ' 25' ' ' ILE . 1.0 OUTLIER -59.21 -43.56 89.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 0.763 . . . . 0.0 109.259 -179.963 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 73' ' ' PHE . . . . . 0.95 ' HB3' HD12 ' A' ' 89' ' ' ILE . 14.3 m-30 -62.18 -48.85 78.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.125 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . 0.417 ' CB ' ' O ' ' A' ' 70' ' ' LYS . 84.4 p -62.29 -32.08 72.76 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 109.968 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 75' ' ' ARG . . . . . 0.606 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 0.5 OUTLIER -62.77 -36.05 81.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.567 1.167 . . . . 0.0 110.304 -179.988 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 76' ' ' VAL . . . . . 0.57 HG13 ' CD1' ' A' ' 16' ' ' LEU . 57.6 t -49.85 -55.12 5.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.275 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.717 HD21 ' CG2' ' A' ' 47' ' ' VAL . 0.2 OUTLIER -68.62 -20.88 64.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.342 179.969 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.606 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -67.91 -43.38 79.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.315 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -64.66 -15.69 61.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.62 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 5.9 m120 -89.17 -74.97 0.45 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 109.291 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.444 ' HB2' HG11 ' A' ' 87' ' ' VAL . 4.6 mm? -98.42 -103.51 0.2 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 109.339 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 82' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER 178.14 -167.48 0.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 111.003 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER 62.96 165.45 0.12 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.339 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -109.13 -45.23 3.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.37 -39.36 89.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 0.0 109.275 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 86' ' ' ALA . . . . . . . . . . . . . . . -62.35 -77.33 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.348 179.95 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.934 HG12 HD23 ' A' ' 45' ' ' LEU . 5.7 m -86.77 133.61 29.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 109.354 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . 0.473 ' N ' HD13 ' A' ' 77' ' ' LEU . 0.0 OUTLIER -178.64 134.18 0.14 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 110.301 -179.969 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.95 HD12 ' HB3' ' A' ' 73' ' ' PHE . 12.2 mt -76.76 145.43 10.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.335 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . 0.42 ' O ' ' O ' ' A' ' 47' ' ' VAL . 3.1 t-160 -128.0 131.7 49.21 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 109.594 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 91' ' ' PHE . . . . . 0.568 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.9 p90 -83.04 139.35 33.31 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 110.988 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 92' ' ' VAL . . . . . 1.046 HG21 HG23 ' A' ' 48' ' ' THR . 70.3 t -131.16 152.71 37.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.149 . . . . 0.0 109.271 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 19.1 ptpt . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.517 1.136 . . . . 0.0 109.287 179.978 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 5.2 mt-10 . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 24.8 mmt85 -58.03 -95.37 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.127 . . . . 0.0 110.315 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.783 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.5 OUTLIER -56.64 -45.06 81.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.152 . . . . 0.0 109.313 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.486 ' O ' HD13 ' A' ' 14' ' ' ILE . 4.0 tt0 -38.19 -66.73 0.24 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.328 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 19.4 t-20 -52.66 -50.06 63.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -42.31 -46.29 4.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.299 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.783 HD12 ' O ' ' A' ' 9' ' ' LEU . 2.8 mp -66.08 -52.54 47.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.366 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.486 HD13 ' O ' ' A' ' 10' ' ' GLU . 1.7 mp -45.42 -51.73 2.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.456 1.097 . . . . 0.0 109.312 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 25.4 ttt85 -63.08 -26.53 68.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 110.35 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.453 ' N ' ' O ' ' A' ' 13' ' ' ILE . 5.3 tp -58.71 -67.43 0.36 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.153 . . . . 0.0 109.314 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.81 ' O ' HG23 ' A' ' 21' ' ' VAL . 3.1 mm -48.82 -35.04 6.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.14 . . . . 0.0 109.3 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 4.4 t30 -60.46 -52.27 65.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 109.281 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.34 -38.44 12.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 110.319 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.611 HG21 ' HB ' ' A' ' 72' ' ' VAL . 0.5 OUTLIER -77.28 -36.01 54.61 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 110.385 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.81 HG23 ' O ' ' A' ' 17' ' ' ILE . 93.2 t -71.7 -3.72 4.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 17.5 mt -46.84 -57.74 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 109.259 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 6.7 t60 -160.8 33.88 0.15 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.491 1.119 . . . . 0.0 109.61 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 8.0 tp10 -128.01 39.32 3.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 110.274 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.868 HD11 HG21 ' A' ' 72' ' ' VAL . 24.9 mm -143.41 62.52 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.322 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' TYR . . . . . 0.416 ' CB ' ' O ' ' A' ' 25' ' ' ILE . 1.9 t80 68.06 -63.23 0.33 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.564 1.165 . . . . 0.0 111.02 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . 0.446 ' N ' ' O ' ' A' ' 25' ' ' ILE . 36.2 m-20 -171.83 60.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.336 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.401 ' C ' ' O ' ' A' ' 27' ' ' ASN . 13.8 pt-20 38.72 54.08 1.95 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.467 1.104 . . . . 0.0 110.312 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.883 ' O ' HG22 ' A' ' 32' ' ' THR . 0.8 OUTLIER -86.67 -57.28 3.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.436 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' VAL . . . . . 1.011 ' HA ' HG13 ' A' ' 62' ' ' VAL . 3.9 m -61.5 -12.45 6.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 109.315 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 25.8 tttm -49.55 -22.98 1.41 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.15 . . . . 0.0 109.286 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . 0.883 HG22 ' O ' ' A' ' 29' ' ' THR . 2.0 t -91.41 -25.69 19.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.439 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . 0.497 ' N ' ' O ' ' A' ' 30' ' ' VAL . . . -32.25 -92.25 0.01 OUTLIER Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.451 1.094 . . . . 0.0 110.977 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.581 ' O ' HG23 ' A' ' 36' ' ' THR . 7.0 t60 81.51 107.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 0.755 . . . . 0.0 109.594 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.822 HG11 HG23 ' A' ' 38' ' ' VAL . 2.6 t -63.12 -50.9 77.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 0.703 HG23 ' C ' ' A' ' 35' ' ' VAL . 0.7 OUTLIER 64.71 9.32 5.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 110.431 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' HIS . . . . . 0.493 ' O ' HG12 ' A' ' 38' ' ' VAL . 1.8 t-80 -155.24 -82.01 0.07 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.608 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.822 HG23 HG11 ' A' ' 35' ' ' VAL . 0.4 OUTLIER 66.39 136.56 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.282 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.32 113.79 15.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.437 1.085 . . . . 0.0 109.31 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.948 HD12 ' O ' ' A' ' 43' ' ' ASP . 2.0 mm? -85.48 104.78 15.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 1.147 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . 0.495 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 0.6 OUTLIER -87.21 117.73 26.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 110.009 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . 0.495 ' CB ' ' O ' ' A' ' 41' ' ' SER . 0.4 OUTLIER 83.06 -69.91 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . 0.948 ' O ' HD12 ' A' ' 40' ' ' LEU . 0.5 OUTLIER -169.93 -48.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.154 . . . . 0.0 109.272 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -163.32 27.61 0.09 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 109.254 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.418 ' HA ' HD23 ' A' ' 45' ' ' LEU . 2.6 mt -89.47 -52.26 5.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.105 . . . . 0.0 109.302 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.452 ' HB2' ' CB ' ' A' ' 41' ' ' SER . 5.4 m-70 -120.17 120.23 35.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.637 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' VAL . . . . . 0.7 HG12 HG13 ' A' ' 49' ' ' VAL . 4.4 t -110.81 92.89 2.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.102 . . . . 0.0 109.295 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.915 ' CG2' HG21 ' A' ' 92' ' ' VAL . 85.6 m -80.09 96.3 6.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 1.157 . . . . 0.0 110.388 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.79 HG12 HG23 ' A' ' 38' ' ' VAL . 32.7 m -96.11 122.39 47.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 50' ' ' TYR . . . . . 0.755 ' CE2' HG11 ' A' ' 92' ' ' VAL . 5.4 m-85 -98.23 65.77 1.73 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 111.017 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 1.021 HD13 ' CE2' ' A' ' 66' ' ' PHE . 5.1 mt -39.97 144.81 0.18 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 109.328 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 52' ' ' ASP . . . . . 0.597 ' O ' ' C ' ' A' ' 53' ' ' CYS . 1.8 t70 -140.39 5.8 2.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.681 ' HB3' HG21 ' A' ' 62' ' ' VAL . 29.7 p 24.6 -133.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 108.266 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . 0.44 ' N ' ' SG ' ' A' ' 53' ' ' CYS . 0.1 OUTLIER -71.37 -60.81 2.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.583 1.177 . . . . 0.0 111.008 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . 0.461 ' O ' ' CB ' ' A' ' 56' ' ' ARG . 9.5 m120 -163.09 34.89 0.1 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.331 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . 0.461 ' CB ' ' O ' ' A' ' 55' ' ' ASN . 0.0 OUTLIER 81.71 -11.65 1.04 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.552 1.158 . . . . 0.0 110.291 179.995 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 28.4 mt-10 -82.27 -14.92 54.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.431 ' OE1' ' CD1' ' A' ' 54' ' ' TYR . 1.5 tt0 -114.21 -6.4 13.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 0.0 110.315 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 59' ' ' ILE . . . . . 0.643 HD12 ' SG ' ' A' ' 53' ' ' CYS . 0.2 OUTLIER -51.33 -52.33 20.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 179.993 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 60' ' ' ASP . . . . . 0.496 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.3 OUTLIER -40.03 -38.99 0.79 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -76.93 -47.68 20.32 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 110.33 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 1.011 HG13 ' HA ' ' A' ' 30' ' ' VAL . 20.2 t -64.39 -65.52 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 109.254 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 63' ' ' VAL . . . . . 0.483 HG23 HG13 ' A' ' 59' ' ' ILE . 11.8 t -44.85 -40.6 2.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -63.89 -36.72 93.66 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.539 1.149 . . . . 0.0 111.007 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 65' ' ' ALA . . . . . 0.688 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -76.96 -41.08 44.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 0.744 . . . . 0.0 109.31 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 66' ' ' PHE . . . . . 1.021 ' CE2' HD13 ' A' ' 51' ' ' LEU . 2.5 m-85 -56.1 -28.11 56.41 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 110.994 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 55.1 t-20 -56.99 -64.03 1.01 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 179.956 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 20.0 pt20 -73.43 -4.22 32.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.125 . . . . 0.0 110.318 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . 0.685 ' HB1' ' CE2' ' A' ' 73' ' ' PHE . . . -78.71 -25.67 44.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 109.31 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . 0.57 ' C ' ' O ' ' A' ' 69' ' ' ALA . 0.7 OUTLIER -27.1 -58.04 0.09 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.454 1.097 . . . . 0.0 109.267 -179.982 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.503 ' O ' ' HB2' ' A' ' 75' ' ' ARG . . . -31.25 -63.16 0.22 Allowed Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.519 1.137 . . . . 0.0 110.984 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.868 HG21 HD11 ' A' ' 25' ' ' ILE . 5.7 m -73.64 -38.96 52.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.535 0.785 . . . . 0.0 109.294 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 73' ' ' PHE . . . . . 0.762 ' CD1' HG23 ' A' ' 72' ' ' VAL . 6.5 m-30 -80.22 37.78 0.39 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 111.015 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . 0.402 ' H ' ' C ' ' A' ' 72' ' ' VAL . 1.2 p -163.94 -39.58 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 109.962 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 75' ' ' ARG . . . . . 0.558 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 12.1 ttm180 -72.97 -27.08 61.6 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.477 1.111 . . . . 0.0 110.321 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 76' ' ' VAL . . . . . 0.836 HG23 ' O ' ' A' ' 72' ' ' VAL . 74.9 t -58.79 -68.98 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.933 ' HB2' HG22 ' A' ' 87' ' ' VAL . 0.4 OUTLIER -54.86 -35.12 63.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.256 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.558 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -44.27 -46.53 9.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.127 . . . . 0.0 109.352 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . 0.409 ' HB2' ' O ' ' A' ' 76' ' ' VAL . 3.6 m-70 -40.38 -29.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 109.597 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . 0.438 ' N ' ' C ' ' A' ' 78' ' ' ALA . 3.0 m-80 -92.73 -69.14 0.76 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.505 ' CB ' ' HB ' ' A' ' 87' ' ' VAL . 0.1 OUTLIER -78.07 -149.49 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.438 1.086 . . . . 0.0 109.266 -179.978 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 82' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -98.03 -165.61 1.27 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.959 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 0.535 ' H ' HD22 ' A' ' 83' ' ' LEU . 0.1 OUTLIER -70.88 -141.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . 0.695 ' O ' ' C ' ' A' ' 85' ' ' LYS . . . -36.35 -62.79 0.43 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.115 . . . . 0.0 109.273 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . 0.695 ' C ' ' O ' ' A' ' 84' ' ' ALA . 0.0 OUTLIER 9.29 -80.52 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.552 1.158 . . . . 0.0 109.305 179.984 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 86' ' ' ALA . . . . . 0.649 ' N ' ' O ' ' A' ' 84' ' ' ALA . . . -144.93 -121.81 0.08 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.933 HG22 ' HB2' ' A' ' 77' ' ' LEU . 2.3 p 26.21 89.05 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.293 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . 0.463 ' HA ' HD13 ' A' ' 77' ' ' LEU . 31.4 tt0 -159.74 155.46 25.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.145 . . . . 0.0 110.306 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.635 HG12 HG11 ' A' ' 47' ' ' VAL . 11.0 mt -89.23 121.88 39.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . 0.463 ' O ' HG22 ' A' ' 49' ' ' VAL . 58.1 t60 -104.37 138.31 40.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 109.632 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 91' ' ' PHE . . . . . 0.521 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 2.5 p90 -86.48 150.66 24.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 111.045 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 92' ' ' VAL . . . . . 0.915 HG21 ' CG2' ' A' ' 48' ' ' THR . 11.2 t -143.48 127.46 13.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.14 . . . . 0.0 109.292 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.545 1.153 . . . . 0.0 109.335 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 6.0 mt-10 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.322 -0.251 . . . . 0.0 110.322 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 14.5 mtt85 -72.56 -80.07 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 110.345 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.983 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.5 OUTLIER -56.89 -44.14 82.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.994 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.427 ' N ' ' HG ' ' A' ' 9' ' ' LEU . 0.5 OUTLIER -46.42 -65.57 0.53 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.145 . . . . 0.0 110.318 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 49.6 t-20 -54.4 -21.13 8.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.47 1.106 . . . . 0.0 109.322 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' ASP . . . . . 0.489 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 0.5 OUTLIER -73.24 -46.1 52.15 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.5 1.125 . . . . 0.0 109.312 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.983 HD12 ' O ' ' A' ' 9' ' ' LEU . 3.6 mp -69.82 -38.13 75.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 109.297 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.832 HD11 HG11 ' A' ' 38' ' ' VAL . 1.7 mp -66.37 -51.58 56.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.545 1.153 . . . . 0.0 109.279 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 5.3 ttm180 -66.37 -20.65 66.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.304 -179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 1.02 HD22 HG13 ' A' ' 76' ' ' VAL . 5.5 mt -63.63 -68.13 0.37 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.327 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.622 ' CD1' ' CD1' ' A' ' 73' ' ' PHE . 2.2 mm -52.34 -30.08 13.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.287 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 18.9 t-20 -68.39 -37.74 80.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 109.289 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 7.2 tpp180 -65.33 -25.45 67.61 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 0.0 110.287 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.751 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.7 OUTLIER -72.81 -73.93 0.19 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 110.364 -179.945 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.751 ' N ' HG22 ' A' ' 20' ' ' THR . 7.5 t -45.23 -25.0 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 109.337 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.443 ' N ' ' C ' ' A' ' 20' ' ' THR . 0.3 OUTLIER -49.11 -46.15 17.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.323 179.98 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -141.42 43.87 1.75 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 109.598 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.428 ' HB2' ' O ' ' A' ' 20' ' ' THR . 2.0 mm-40 -151.57 -167.15 2.71 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 110.264 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.571 ' O ' ' C ' ' A' ' 26' ' ' TYR . 3.7 mm 69.2 88.7 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' TYR . . . . . 0.571 ' C ' ' O ' ' A' ' 25' ' ' ILE . 84.9 t80 -21.94 -56.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 110.978 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . 0.415 ' O ' HG22 ' A' ' 25' ' ' ILE . 1.2 t30 -102.43 138.51 39.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 109.293 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -82.28 48.43 1.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.312 179.936 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.594 HG22 ' N ' ' A' ' 30' ' ' VAL . 0.7 OUTLIER -87.8 -67.02 0.85 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 110.373 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' VAL . . . . . 1.052 ' HA ' HG13 ' A' ' 62' ' ' VAL . 1.7 m -48.98 -22.31 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.15 . . . . 0.0 109.346 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . 0.48 ' HA ' HG11 ' A' ' 21' ' ' VAL . 0.1 OUTLIER -41.28 -27.87 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.33 -179.998 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . 0.526 HG23 ' N ' ' A' ' 33' ' ' GLY . 6.1 t -73.36 -55.03 6.94 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.447 1.092 . . . . 0.0 110.366 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . 0.526 ' N ' HG23 ' A' ' 32' ' ' THR . . . -42.99 147.95 0.69 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.507 1.129 . . . . 0.0 110.986 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.494 ' O ' ' O ' ' A' ' 35' ' ' VAL . 30.1 t-80 -152.16 16.41 0.64 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 0.761 . . . . 0.0 109.617 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.764 HG11 ' HB ' ' A' ' 38' ' ' VAL . 69.6 t 58.34 127.78 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 109.308 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 0.767 HG22 ' HB3' ' A' ' 50' ' ' TYR . 14.6 t -102.07 47.05 0.91 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.137 . . . . 0.0 110.414 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' HIS . . . . . 0.654 ' CB ' ' O ' ' A' ' 36' ' ' THR . 2.8 t-160 101.41 83.6 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 109.587 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.832 HG11 HD11 ' A' ' 14' ' ' ILE . 2.5 p -72.03 140.24 18.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 0.0 109.331 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.28 98.22 8.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.332 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.45 HD12 ' O ' ' A' ' 43' ' ' ASP . 1.5 mm? -65.91 138.98 58.22 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.441 1.088 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 38.5 m -151.22 134.14 15.81 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.134 . . . . 0.0 110.021 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . 0.577 ' O ' ' CB ' ' A' ' 43' ' ' ASP . 1.0 OUTLIER 67.09 11.25 8.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.286 179.963 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . 1.013 ' O ' HD23 ' A' ' 44' ' ' LEU . 19.8 t0 88.2 -49.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.132 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 1.013 HD23 ' O ' ' A' ' 43' ' ' ASP . 0.0 OUTLIER -153.31 -39.71 0.1 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.324 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.458 ' CB ' ' HB3' ' A' ' 42' ' ' ASP . 0.4 OUTLIER -36.24 -32.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 109.288 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.5 ' N ' ' O ' ' A' ' 44' ' ' LEU . 69.3 m-70 -133.4 116.54 16.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.107 . . . . 0.0 109.599 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 42.1 t -131.25 95.23 2.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.291 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.842 ' CG2' HG21 ' A' ' 92' ' ' VAL . 49.4 m -86.82 103.08 14.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.494 1.121 . . . . 0.0 110.357 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.647 ' HB ' HG22 ' A' ' 35' ' ' VAL . 4.1 m -95.44 131.23 42.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.31 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 50' ' ' TYR . . . . . 0.767 ' HB3' HG22 ' A' ' 36' ' ' THR . 7.7 m-85 -107.2 65.86 0.66 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 111.019 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.906 HD13 ' CE1' ' A' ' 66' ' ' PHE . 4.6 mt -32.58 -74.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 52' ' ' ASP . . . . . 0.604 ' O ' ' C ' ' A' ' 53' ' ' CYS . 0.6 OUTLIER 66.57 4.47 3.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.338 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.665 ' HB2' HG21 ' A' ' 62' ' ' VAL . 34.3 t 25.2 -103.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 108.289 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . 0.564 ' O ' ' CB ' ' A' ' 55' ' ' ASN . 3.2 m-85 -137.72 73.33 1.44 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 110.989 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . 0.564 ' CB ' ' O ' ' A' ' 54' ' ' TYR . 9.6 t30 87.77 8.99 0.16 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 109.297 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . 0.465 ' HA ' HD13 ' A' ' 59' ' ' ILE . 0.1 OUTLIER 67.11 16.8 10.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.328 -179.985 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.56 -13.64 61.06 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.525 1.141 . . . . 0.0 110.308 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.522 ' O ' HG23 ' A' ' 62' ' ' VAL . 0.9 OUTLIER -133.94 5.69 3.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.312 -179.963 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 59' ' ' ILE . . . . . 0.737 HG13 HG23 ' A' ' 63' ' ' VAL . 1.1 tp -49.22 -53.01 9.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 60' ' ' ASP . . . . . 0.486 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 17.2 t70 -39.9 -37.94 0.63 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.568 1.167 . . . . 0.0 109.271 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 2.7 mmt180 -81.63 -49.34 10.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 110.273 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 1.052 HG13 ' HA ' ' A' ' 30' ' ' VAL . 16.3 t -60.11 -64.55 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.145 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 63' ' ' VAL . . . . . 0.737 HG23 HG13 ' A' ' 59' ' ' ILE . 42.0 t -51.68 -44.32 35.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -57.12 -38.44 85.88 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.485 1.116 . . . . 0.0 110.993 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 65' ' ' ALA . . . . . 0.566 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.06 -38.56 52.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 0.764 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 66' ' ' PHE . . . . . 0.906 ' CE1' HD13 ' A' ' 51' ' ' LEU . 1.3 m-85 -55.95 -25.07 41.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 110.972 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 22.8 t-20 -65.37 -44.93 86.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.348 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 68' ' ' GLN . . . . . 0.431 ' HG3' ' N ' ' A' ' 69' ' ' ALA . 6.2 pt20 -76.62 -26.15 54.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 110.268 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . 0.648 ' HB3' ' CE2' ' A' ' 73' ' ' PHE . . . -80.51 -11.08 59.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 109.266 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 2.0 pttp -46.64 -24.77 0.59 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 109.257 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.422 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -72.37 -60.21 4.18 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.547 1.154 . . . . 0.0 110.97 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.533 HG21 HD13 ' A' ' 25' ' ' ILE . 23.6 m -56.87 -44.66 82.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.533 0.784 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 73' ' ' PHE . . . . . 0.848 ' HB3' HD12 ' A' ' 89' ' ' ILE . 20.8 m-30 -55.88 -51.59 67.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 111.011 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . 0.801 ' HA ' HD12 ' A' ' 77' ' ' LEU . 33.2 p -60.03 -35.23 74.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 110.004 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 75' ' ' ARG . . . . . 0.626 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 0.0 OUTLIER -55.88 -44.75 78.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.294 -179.941 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 76' ' ' VAL . . . . . 1.02 HG13 HD22 ' A' ' 16' ' ' LEU . 47.6 t -48.78 -47.93 15.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.148 . . . . 0.0 109.322 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.804 ' HB3' HG21 ' A' ' 87' ' ' VAL . 0.2 OUTLIER -71.82 -34.08 69.04 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.572 1.17 . . . . 0.0 109.297 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.626 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -43.59 -37.96 2.77 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.52 1.138 . . . . 0.0 109.301 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . 0.408 ' C ' ' O ' ' A' ' 78' ' ' ALA . 0.1 OUTLIER -39.08 -29.62 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 109.536 -179.944 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . 0.463 ' N ' ' O ' ' A' ' 78' ' ' ALA . 76.6 m-20 -110.57 -66.88 1.03 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.319 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.64 ' O ' ' CB ' ' A' ' 82' ' ' TYR . 3.4 mm? -86.79 -170.79 3.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 109.266 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 82' ' ' TYR . . . . . 0.64 ' CB ' ' O ' ' A' ' 81' ' ' LEU . 0.4 OUTLIER 152.19 -48.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.145 . . . . 0.0 110.981 179.974 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 0.747 HD23 ' N ' ' A' ' 84' ' ' ALA . 0.0 OUTLIER -70.11 -111.19 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . 0.747 ' N ' HD23 ' A' ' 83' ' ' LEU . . . -45.02 -20.01 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . 0.771 ' O ' ' HB3' ' A' ' 86' ' ' ALA . 0.8 OUTLIER 90.55 -134.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.32 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 86' ' ' ALA . . . . . 0.771 ' HB3' ' O ' ' A' ' 85' ' ' LYS . . . 96.43 33.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.431 1.082 . . . . 0.0 109.309 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.804 HG21 ' HB3' ' A' ' 77' ' ' LEU . 10.7 p -170.94 157.09 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.469 1.106 . . . . 0.0 109.307 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . 0.437 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 3.1 mt-30 165.39 126.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 110.323 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.848 HD12 ' HB3' ' A' ' 73' ' ' PHE . 85.9 mt -74.57 135.22 27.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.124 . . . . 0.0 109.284 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 33.6 t60 -114.76 136.07 53.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.587 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 91' ' ' PHE . . . . . 0.573 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.4 p90 -89.72 150.26 22.39 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.532 1.145 . . . . 0.0 111.026 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 92' ' ' VAL . . . . . 0.842 HG21 ' CG2' ' A' ' 48' ' ' THR . 5.1 t -143.63 145.43 22.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.311 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . 0.446 ' O ' ' NH2' ' A' ' 56' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.14 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.247 -0.279 . . . . 0.0 110.247 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 9.9 ttt180 -70.66 -69.88 0.34 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.324 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.687 HD23 ' H ' ' A' ' 10' ' ' GLU . 0.6 OUTLIER -59.86 -50.51 73.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.149 . . . . 0.0 109.274 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.903 ' HA ' HD12 ' A' ' 13' ' ' ILE . 0.2 OUTLIER -46.5 -51.18 15.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.328 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 6.0 m-20 -58.28 -52.07 67.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.27 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -47.87 -36.91 12.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.127 . . . . 0.0 109.339 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.903 HD12 ' HA ' ' A' ' 10' ' ' GLU . 6.5 mt -71.2 -50.54 40.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.553 HD13 ' O ' ' A' ' 10' ' ' GLU . 1.7 mp -50.6 -53.77 11.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 109.296 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 37.7 ttp180 -61.75 -28.31 69.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.412 ' HG ' ' CG1' ' A' ' 76' ' ' VAL . 1.8 tp -57.03 -63.44 1.21 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 1.13 . . . . 0.0 109.346 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.686 HD12 ' CD1' ' A' ' 73' ' ' PHE . 1.6 mm -48.53 -40.95 11.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.269 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . 0.778 ' O ' HG23 ' A' ' 22' ' ' ILE . 1.0 OUTLIER -53.08 -52.03 59.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 109.316 -179.945 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -48.55 -43.11 35.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.548 1.155 . . . . 0.0 110.306 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.523 ' O ' ' N ' ' A' ' 24' ' ' GLU . 0.4 OUTLIER -69.5 -31.07 69.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 110.444 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.547 ' HA ' ' CG1' ' A' ' 25' ' ' ILE . 72.0 t -71.88 -40.71 68.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 109.33 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.778 HG23 ' O ' ' A' ' 18' ' ' ASN . 0.6 OUTLIER -79.21 -29.81 13.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.242 -179.945 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 18.8 t60 -94.29 -5.15 47.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 109.603 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.533 ' O ' ' O ' ' A' ' 21' ' ' VAL . 0.0 OUTLIER -153.34 -152.64 0.43 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 110.259 -179.967 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.82 HG21 ' O ' ' A' ' 29' ' ' THR . 42.7 mm 63.33 63.38 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 109.291 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' TYR . . . . . 0.476 ' O ' ' N ' ' A' ' 28' ' ' GLU . 1.6 m-85 -34.55 -79.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 110.998 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . 0.591 ' O ' ' N ' ' A' ' 29' ' ' THR . 3.9 m120 -55.2 88.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.498 ' C ' ' O ' ' A' ' 27' ' ' ASN . 6.6 pt-20 -30.64 90.17 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 110.322 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.92 ' O ' HG22 ' A' ' 30' ' ' VAL . 28.6 m -159.91 162.86 34.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 110.371 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' VAL . . . . . 0.92 HG22 ' O ' ' A' ' 29' ' ' THR . 0.8 OUTLIER 81.75 -26.25 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.319 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . 0.474 ' HA ' HG11 ' A' ' 21' ' ' VAL . 2.7 tttt -57.46 -28.31 63.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . 0.464 ' CG2' ' SG ' ' A' ' 53' ' ' CYS . 10.1 t -77.1 -45.13 27.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.135 . . . . 0.0 110.403 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . 0.443 ' HA3' HG11 ' A' ' 62' ' ' VAL . . . -63.6 109.54 2.82 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.492 1.12 . . . . 0.0 111.025 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.557 ' C ' HG23 ' A' ' 35' ' ' VAL . 17.1 p80 -114.25 9.57 17.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 0.774 . . . . 0.0 109.629 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.619 HG11 ' CB ' ' A' ' 38' ' ' VAL . 2.3 t 73.16 173.88 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.549 1.155 . . . . 0.0 109.324 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 0.559 ' H ' HG12 ' A' ' 35' ' ' VAL . 19.2 p -114.74 -21.76 10.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.552 1.157 . . . . 0.0 110.372 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' HIS . . . . . 0.603 ' O ' HG12 ' A' ' 38' ' ' VAL . 18.2 m-70 -160.61 -43.14 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.594 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.798 HG23 ' HA ' ' A' ' 49' ' ' VAL . 0.3 OUTLIER 55.95 122.64 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.974 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . 0.575 ' CG ' ' HB ' ' A' ' 48' ' ' THR . 0.0 OUTLIER -97.98 132.11 43.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.097 . . . . 0.0 109.294 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.48 ' CD2' HG22 ' A' ' 47' ' ' VAL . 1.6 mm? -114.89 120.67 40.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.272 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . 0.448 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 0.3 OUTLIER -156.12 161.17 40.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 110.022 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . 0.606 ' OD2' ' CD2' ' A' ' 46' ' ' HIS . 3.4 t0 78.49 6.81 2.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . 0.785 ' O ' HD12 ' A' ' 44' ' ' LEU . 3.4 t0 81.76 39.09 0.06 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 109.286 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.785 HD12 ' O ' ' A' ' 43' ' ' ASP . 0.3 OUTLIER 89.27 -31.24 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.459 1.099 . . . . 0.0 109.314 -179.994 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.657 HD21 HD13 ' A' ' 81' ' ' LEU . 48.5 mt -45.75 -25.27 0.47 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.113 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.606 ' CD2' ' OD2' ' A' ' 42' ' ' ASP . 15.8 m-70 -126.97 106.28 9.19 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.117 . . . . 0.0 109.594 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' VAL . . . . . 0.48 HG22 ' CD2' ' A' ' 40' ' ' LEU . 6.2 t -127.26 108.77 19.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.292 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.747 HG23 ' CG2' ' A' ' 92' ' ' VAL . 2.8 m -101.53 102.41 13.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.362 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.798 ' HA ' HG23 ' A' ' 38' ' ' VAL . 21.2 m -91.23 116.51 32.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.289 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 50' ' ' TYR . . . . . 0.463 ' HA ' ' O ' ' A' ' 92' ' ' VAL . 2.7 m-30 -68.2 -39.01 82.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.467 1.105 . . . . 0.0 110.963 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.598 ' CD1' ' CD2' ' A' ' 66' ' ' PHE . 40.9 mt 59.77 117.21 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.494 1.122 . . . . 0.0 109.323 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 52' ' ' ASP . . . . . 0.555 ' CB ' ' CG2' ' A' ' 36' ' ' THR . 0.1 OUTLIER -128.26 1.62 5.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.442 1.089 . . . . 0.0 109.31 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.911 ' HB2' HG21 ' A' ' 62' ' ' VAL . 40.8 t 39.63 -106.07 0.05 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.137 . . . . 0.0 108.284 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . 0.447 ' N ' ' SG ' ' A' ' 53' ' ' CYS . 1.3 m-85 -106.23 -52.15 2.85 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 110.955 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -156.19 24.27 0.36 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . 0.423 ' HA ' ' HB ' ' A' ' 59' ' ' ILE . 0.0 OUTLIER 75.82 0.58 3.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 110.297 179.993 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 8.1 mt-10 -81.58 -15.16 55.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.326 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.522 ' O ' HG23 ' A' ' 62' ' ' VAL . 1.1 mt-30 -118.25 -8.74 10.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.563 1.164 . . . . 0.0 110.279 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 59' ' ' ILE . . . . . 0.796 HG13 HG23 ' A' ' 63' ' ' VAL . 1.2 tp -44.47 -52.1 1.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 109.332 179.921 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 60' ' ' ASP . . . . . 0.488 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 81.9 m-20 -38.61 -38.29 0.39 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.154 . . . . 0.0 109.255 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 8.2 mmm-85 -82.79 -42.03 18.4 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.135 . . . . 0.0 110.323 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 0.911 HG21 ' HB2' ' A' ' 53' ' ' CYS . 3.8 t -65.21 -62.67 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 63' ' ' VAL . . . . . 0.796 HG23 HG13 ' A' ' 59' ' ' ILE . 55.9 t -55.45 -37.29 44.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.443 1.089 . . . . 0.0 109.349 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -61.37 -39.51 97.36 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.486 1.116 . . . . 0.0 111.009 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 65' ' ' ALA . . . . . 0.73 ' HB3' HG12 ' A' ' 30' ' ' VAL . . . -77.18 -40.47 45.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 0.772 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 66' ' ' PHE . . . . . 0.627 ' CD1' ' CE2' ' A' ' 73' ' ' PHE . 1.6 m-85 -55.88 -24.88 39.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 110.994 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 19.3 t-20 -71.87 -46.85 56.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -74.24 -10.44 59.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 110.272 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . 0.776 ' HB3' ' CE2' ' A' ' 73' ' ' PHE . . . -83.57 -77.54 0.25 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.466 1.104 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . 0.564 ' O ' ' C ' ' A' ' 71' ' ' GLY . 1.0 OUTLIER 33.34 -93.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 109.338 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.564 ' C ' ' O ' ' A' ' 70' ' ' LYS . . . -23.0 -52.97 0.02 OUTLIER Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.52 1.137 . . . . 0.0 110.981 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.725 HG23 ' H ' ' A' ' 73' ' ' PHE . 3.8 m -56.34 -65.15 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.535 0.786 . . . . 0.0 109.273 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 73' ' ' PHE . . . . . 0.776 ' CE2' ' HB3' ' A' ' 69' ' ' ALA . 12.1 m-85 -48.06 -50.43 28.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.509 1.131 . . . . 0.0 110.978 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 79.6 p -61.04 -24.12 65.95 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 110.003 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 75' ' ' ARG . . . . . 0.684 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 0.9 OUTLIER -70.83 -36.91 73.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.445 1.091 . . . . 0.0 110.31 179.961 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 76' ' ' VAL . . . . . 0.412 ' CG1' ' HG ' ' A' ' 16' ' ' LEU . 73.8 t -54.44 -60.94 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 109.329 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.874 HD22 ' CG2' ' A' ' 87' ' ' VAL . 0.7 OUTLIER -61.18 -30.19 70.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.452 1.095 . . . . 0.0 109.312 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.684 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -49.49 -44.56 46.18 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.098 . . . . 0.0 109.265 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -42.67 -29.25 0.28 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.632 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 45.0 m-20 -103.03 -82.75 0.49 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.657 HD13 HD21 ' A' ' 45' ' ' LEU . 6.0 mt -92.51 124.79 36.81 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 82' ' ' TYR . . . . . 0.502 ' CD2' ' HB1' ' A' ' 78' ' ' ALA . 5.4 t80 -125.35 99.24 5.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.983 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 0.622 HD23 ' N ' ' A' ' 85' ' ' LYS . 6.3 tt -163.26 156.87 19.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.327 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -50.5 -78.04 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . 0.622 ' N ' HD23 ' A' ' 83' ' ' LEU . 4.8 mmtp -83.19 71.14 10.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 86' ' ' ALA . . . . . 0.693 ' O ' HG12 ' A' ' 87' ' ' VAL . . . -165.42 81.14 0.33 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 1.146 . . . . 0.0 109.293 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.874 ' CG2' HD22 ' A' ' 77' ' ' LEU . 0.4 OUTLIER 85.78 169.67 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.154 . . . . 0.0 109.303 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . 0.505 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 0.3 OUTLIER 160.37 -24.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 0.0 110.299 179.963 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.563 ' CD1' HD11 ' A' ' 17' ' ' ILE . 4.7 mt 68.91 118.27 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 2.2 t-160 -127.9 142.97 51.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.546 1.154 . . . . 0.0 109.609 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 91' ' ' PHE . . . . . 0.537 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.6 p90 -91.84 156.05 17.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 0.0 111.024 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 92' ' ' VAL . . . . . 0.747 ' CG2' HG23 ' A' ' 48' ' ' THR . 60.0 t -154.77 79.1 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.472 1.108 . . . . 0.0 109.31 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . 0.534 ' C ' ' O ' ' A' ' 92' ' ' VAL . 6.1 ptpt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.299 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' GLU . . . . . 0.437 ' O ' ' CB ' ' A' ' 10' ' ' GLU . 2.9 mt-10 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.336 -0.246 . . . . 0.0 110.336 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 33.5 mtt180 42.0 -151.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 110.311 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 1.015 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.4 OUTLIER -44.26 -40.62 5.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.302 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.437 ' CB ' ' O ' ' A' ' 7' ' ' GLU . 0.2 OUTLIER -42.08 -73.26 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 110.312 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 14.4 t-20 -46.04 -31.28 2.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 0.0 109.296 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' ASP . . . . . 0.529 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 0.8 OUTLIER -62.34 -50.27 72.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.519 1.137 . . . . 0.0 109.315 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 1.015 HD12 ' O ' ' A' ' 9' ' ' LEU . 4.1 mp -61.83 -35.93 70.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.279 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.646 HD11 HG11 ' A' ' 38' ' ' VAL . 1.1 mp -63.36 -48.83 85.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.286 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 6.9 ttt180 -69.01 -16.93 63.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 110.296 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.975 HD12 ' CG1' ' A' ' 76' ' ' VAL . 0.5 OUTLIER -66.68 -68.62 0.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.264 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.818 HD12 ' CD1' ' A' ' 73' ' ' PHE . 1.8 mm -55.69 -26.92 20.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 109.304 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . 0.738 ' O ' HG23 ' A' ' 22' ' ' ILE . 6.2 t30 -68.12 -53.12 27.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.574 ' O ' HG13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -55.02 -22.22 14.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 110.273 180.0 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.698 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.6 OUTLIER -78.56 -69.89 0.53 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.376 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.698 ' N ' HG22 ' A' ' 20' ' ' THR . 98.2 t -33.53 -49.55 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.118 . . . . 0.0 109.307 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.738 HG23 ' O ' ' A' ' 18' ' ' ASN . 1.1 pp -53.74 107.19 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.3 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.551 ' CB ' ' O ' ' A' ' 22' ' ' ILE . 2.2 t-160 91.89 -16.56 0.16 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.6 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.472 ' N ' ' O ' ' A' ' 21' ' ' VAL . 1.0 OUTLIER -113.87 177.71 4.54 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.789 ' CD1' ' HB1' ' A' ' 69' ' ' ALA . 4.1 mm 74.46 85.18 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.472 1.107 . . . . 0.0 109.281 179.932 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -36.84 121.61 0.78 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 111.021 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . 0.43 ' O ' ' C ' ' A' ' 28' ' ' GLU . 0.2 OUTLIER 61.82 95.14 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 109.335 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.43 ' C ' ' O ' ' A' ' 27' ' ' ASN . 1.0 OUTLIER -35.64 121.79 0.63 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 110.311 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.532 HG22 ' N ' ' A' ' 30' ' ' VAL . 0.9 OUTLIER -146.59 -69.69 0.25 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 110.384 -179.962 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' VAL . . . . . 1.055 ' HA ' HG13 ' A' ' 62' ' ' VAL . 2.4 m -60.0 -15.24 8.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.32 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . 0.509 ' HA ' HG11 ' A' ' 21' ' ' VAL . 0.1 OUTLIER -51.36 -19.69 1.43 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 109.288 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . 0.518 HG22 ' O ' ' A' ' 29' ' ' THR . 9.6 t -82.3 -52.17 7.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 110.381 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . 0.485 ' N ' HG23 ' A' ' 32' ' ' THR . . . -57.3 147.59 34.96 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.566 1.166 . . . . 0.0 110.976 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 19.7 p-80 -138.28 11.92 2.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 0.776 . . . . 0.0 109.615 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 1.01 HG11 HG23 ' A' ' 38' ' ' VAL . 11.4 t 70.22 -58.71 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.111 . . . . 0.0 109.264 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 0.879 HG22 ' O ' ' A' ' 35' ' ' VAL . 1.0 OUTLIER 69.0 24.15 6.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.158 . . . . 0.0 110.415 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' HIS . . . . . 0.407 ' O ' ' O ' ' A' ' 38' ' ' VAL . 0.1 OUTLIER -161.98 -84.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 0.0 109.572 -179.973 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 1.01 HG23 HG11 ' A' ' 35' ' ' VAL . 1.0 OUTLIER 61.81 128.26 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.107 . . . . 0.0 109.302 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . 0.417 ' CB ' ' HB ' ' A' ' 48' ' ' THR . 0.0 OUTLIER -119.55 148.55 43.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.315 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.833 HD11 HD23 ' A' ' 44' ' ' LEU . 1.1 mm? -101.32 102.18 12.98 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.519 1.137 . . . . 0.0 109.351 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . 0.782 ' O ' ' O ' ' A' ' 42' ' ' ASP . 57.8 m -87.29 106.82 18.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 110.05 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . 0.782 ' O ' ' O ' ' A' ' 41' ' ' SER . 4.7 m-20 18.12 110.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.092 . . . . 0.0 109.307 -179.914 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . 0.893 ' O ' HD12 ' A' ' 44' ' ' LEU . 27.8 m-20 53.2 45.38 28.72 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.477 1.111 . . . . 0.0 109.268 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.893 HD12 ' O ' ' A' ' 43' ' ' ASP . 0.0 OUTLIER 37.66 27.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 179.927 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.564 ' HB2' ' O ' ' A' ' 42' ' ' ASP . 0.9 OUTLIER -61.98 -12.63 19.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.117 . . . . 0.0 109.329 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.538 ' HB2' ' CB ' ' A' ' 41' ' ' SER . 50.7 m-70 -159.43 94.24 1.16 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.617 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 62.9 t -79.36 104.24 7.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 1.012 HG23 HG21 ' A' ' 92' ' ' VAL . 61.6 m -78.91 94.29 5.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 0.0 110.434 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.864 HG22 ' O ' ' A' ' 90' ' ' HIS . 28.2 m -88.63 115.61 28.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.271 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 50' ' ' TYR . . . . . 0.707 ' CE1' HG22 ' A' ' 48' ' ' THR . 11.3 m-85 -95.32 58.61 2.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 110.969 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.713 ' C ' HD11 ' A' ' 59' ' ' ILE . 55.5 mt -40.49 124.24 1.95 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 109.304 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 52' ' ' ASP . . . . . 0.716 ' O ' ' C ' ' A' ' 53' ' ' CYS . 26.7 t70 -131.0 6.77 4.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.246 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.952 ' SG ' HD12 ' A' ' 59' ' ' ILE . 38.3 m 8.74 72.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.571 1.169 . . . . 0.0 108.338 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . 0.702 ' CD1' ' C ' ' A' ' 53' ' ' CYS . 0.1 OUTLIER 38.02 72.4 0.13 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.464 1.102 . . . . 0.0 110.988 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . 0.585 ' O ' ' CB ' ' A' ' 56' ' ' ARG . 1.8 t-20 86.0 -18.32 0.35 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . 0.585 ' CB ' ' O ' ' A' ' 55' ' ' ASN . 0.1 OUTLIER 90.96 21.95 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 110.343 -179.953 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 15.8 mt-10 -64.44 -17.94 64.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 110.311 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.631 ' O ' HG23 ' A' ' 62' ' ' VAL . 0.0 OUTLIER -127.34 0.14 6.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 110.291 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 59' ' ' ILE . . . . . 0.952 HD12 ' SG ' ' A' ' 53' ' ' CYS . 0.2 OUTLIER -48.42 -53.13 6.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 0.0 109.342 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 60' ' ' ASP . . . . . 0.518 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.3 OUTLIER -38.43 -42.6 0.75 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 9.3 mmt85 -80.38 -42.55 22.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 110.295 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 1.055 HG13 ' HA ' ' A' ' 30' ' ' VAL . 23.5 t -64.82 -67.65 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 109.302 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 63' ' ' VAL . . . . . 0.72 HG23 HG13 ' A' ' 59' ' ' ILE . 11.1 t -44.54 -45.58 2.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 109.275 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -55.03 -42.65 81.77 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.514 1.134 . . . . 0.0 110.961 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 65' ' ' ALA . . . . . 0.698 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -74.4 -37.73 63.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 0.772 . . . . 0.0 109.286 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 66' ' ' PHE . . . . . 0.642 ' CD1' HG12 ' A' ' 62' ' ' VAL . 1.9 m-85 -55.74 -24.49 35.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 110.989 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -68.43 -57.45 5.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.329 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 12.1 mt-30 -76.71 0.99 18.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 110.315 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . 0.789 ' HB1' ' CD1' ' A' ' 25' ' ' ILE . . . -108.22 -8.93 15.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.265 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -52.84 -19.33 2.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -75.59 -56.29 4.66 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.505 1.128 . . . . 0.0 110.986 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.57 HG22 ' O ' ' A' ' 69' ' ' ALA . 14.4 m -56.58 -42.74 76.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.504 0.767 . . . . 0.0 109.288 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 73' ' ' PHE . . . . . 0.818 ' CD1' HD12 ' A' ' 17' ' ' ILE . 19.7 m-30 -58.53 -49.39 77.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 110.983 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . 0.4 ' CB ' ' HG2' ' A' ' 88' ' ' GLN . 64.1 p -61.6 -36.75 81.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 110.007 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 75' ' ' ARG . . . . . 0.617 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 1.8 ttt85 -58.46 -32.91 69.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.107 . . . . 0.0 110.293 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 76' ' ' VAL . . . . . 0.975 ' CG1' HD12 ' A' ' 16' ' ' LEU . 74.2 t -59.45 -68.77 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 109.28 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.894 HD11 HG13 ' A' ' 89' ' ' ILE . 1.0 OUTLIER -53.07 -23.44 7.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 109.268 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.617 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -65.93 -57.65 7.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 43.1 t-80 -71.78 -3.78 24.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.599 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -90.56 -68.63 0.77 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 0.0 109.302 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.434 ' O ' ' O ' ' A' ' 82' ' ' TYR . 60.2 mt -116.23 -114.46 0.33 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.281 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 82' ' ' TYR . . . . . 0.614 ' CD2' ' O ' ' A' ' 85' ' ' LYS . 0.4 OUTLIER -43.93 171.86 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 111.0 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 0.582 ' O ' ' HB1' ' A' ' 78' ' ' ALA . 0.5 OUTLIER -70.91 -36.17 72.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.337 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . 0.427 ' O ' ' O ' ' A' ' 87' ' ' VAL . . . -175.51 -45.51 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.315 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . 0.614 ' O ' ' CD2' ' A' ' 82' ' ' TYR . 3.0 mptp? -73.91 170.6 15.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 86' ' ' ALA . . . . . 0.479 ' O ' ' HB ' ' A' ' 87' ' ' VAL . . . 69.81 7.7 6.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.307 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.788 ' CG2' HD22 ' A' ' 77' ' ' LEU . 5.8 p 177.22 108.48 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 109.261 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . 0.409 ' O ' ' O ' ' A' ' 89' ' ' ILE . 1.4 mt-30 -137.36 22.98 2.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.277 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.894 HG13 HD11 ' A' ' 77' ' ' LEU . 0.2 OUTLIER 61.48 142.19 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.284 179.981 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . 0.864 ' O ' HG22 ' A' ' 49' ' ' VAL . 3.6 t60 -105.44 144.38 32.29 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.57 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 91' ' ' PHE . . . . . 0.571 ' CE2' ' HB3' ' A' ' 66' ' ' PHE . 0.3 OUTLIER -105.99 127.13 52.95 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 111.001 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 92' ' ' VAL . . . . . 1.012 HG21 HG23 ' A' ' 48' ' ' THR . 5.1 t -139.2 149.56 23.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 109.279 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 1.8 mttt . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.277 -179.984 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' GLU . . . . . 0.549 ' HG2' ' N ' ' A' ' 8' ' ' ARG . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.273 -0.269 . . . . 0.0 110.273 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.549 ' N ' ' HG2' ' A' ' 7' ' ' GLU . 3.1 mtp180 45.73 -173.47 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 110.309 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 1.002 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.3 OUTLIER -58.29 -24.41 59.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.326 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -53.05 -62.51 1.61 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 110.279 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . 0.477 ' CB ' ' HG3' ' A' ' 7' ' ' GLU . 0.9 OUTLIER -59.7 -29.76 68.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 -180.0 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 5.5 t0 -61.38 -48.84 79.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 1.002 HD12 ' O ' ' A' ' 9' ' ' LEU . 2.7 mp -59.53 -58.03 8.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.8 mp -47.71 -46.97 11.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.309 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 18.4 ttp85 -65.07 -24.43 67.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.548 1.155 . . . . 0.0 110.325 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.597 HD23 HG12 ' A' ' 76' ' ' VAL . 2.7 tp -61.87 -59.71 4.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 0.0 109.323 179.943 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.743 HD11 HD13 ' A' ' 89' ' ' ILE . 2.1 mm -53.27 -37.86 29.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.116 . . . . 0.0 109.278 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 9.7 t-20 -62.68 -41.07 98.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.2 -39.35 66.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 110.299 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.506 ' O ' ' CG ' ' A' ' 24' ' ' GLU . 0.4 OUTLIER -77.24 -36.77 54.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 110.404 -179.984 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.648 HG22 HG13 ' A' ' 25' ' ' ILE . 71.5 t -71.04 -4.81 4.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.547 1.154 . . . . 0.0 109.332 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.482 HD13 ' HA ' ' A' ' 22' ' ' ILE . 8.9 mm -47.01 -62.49 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.292 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 4.6 t60 -155.03 37.8 0.4 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.606 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.506 ' CG ' ' O ' ' A' ' 20' ' ' THR . 11.6 mm-40 -113.87 -16.66 12.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 110.279 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.706 HD12 ' HB1' ' A' ' 69' ' ' ALA . 6.9 mm -99.4 67.13 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' TYR . . . . . 0.577 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 11.6 m-85 -35.87 143.83 0.06 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 111.028 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . 0.577 ' CB ' ' O ' ' A' ' 26' ' ' TYR . 25.9 t30 88.73 -19.78 0.19 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 109.304 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.476 ' O ' ' O ' ' A' ' 27' ' ' ASN . 1.2 tt0 47.89 103.08 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 110.287 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 1.028 ' O ' HG22 ' A' ' 32' ' ' THR . 0.9 OUTLIER -146.12 -74.47 0.22 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.142 . . . . 0.0 110.379 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' VAL . . . . . 0.977 ' HA ' HG13 ' A' ' 62' ' ' VAL . 10.3 m -39.39 -29.83 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.289 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . 0.467 ' N ' ' C ' ' A' ' 29' ' ' THR . 1.1 tttt -50.68 -21.56 1.66 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 109.279 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . 1.028 HG22 ' O ' ' A' ' 29' ' ' THR . 3.3 t -81.16 -34.13 32.64 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.112 . . . . 0.0 110.436 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . 0.511 ' O ' ' CB ' ' A' ' 34' ' ' HIS . . . -33.79 -86.4 0.01 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.493 1.12 . . . . 0.0 110.986 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.691 ' O ' ' C ' ' A' ' 35' ' ' VAL . 0.4 OUTLIER 88.24 62.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 0.757 . . . . 0.0 109.602 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.919 ' O ' HG22 ' A' ' 36' ' ' THR . 65.2 t -11.68 -73.05 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.333 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 0.919 HG22 ' O ' ' A' ' 35' ' ' VAL . 11.1 t 56.2 28.68 13.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 110.403 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' HIS . . . . . 0.679 ' H ' HG12 ' A' ' 35' ' ' VAL . 0.1 OUTLIER -168.94 -81.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.652 179.969 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.887 HG23 HG11 ' A' ' 35' ' ' VAL . 1.0 OUTLIER 64.02 146.88 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 0.0 109.278 179.935 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . 0.465 ' HA ' ' CE ' ' A' ' 39' ' ' LYS . 0.0 OUTLIER -127.47 86.79 2.53 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.896 HD12 ' O ' ' A' ' 43' ' ' ASP . 1.6 mm? -67.13 90.15 0.2 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.281 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . 0.501 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 43.9 m -87.22 130.26 34.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 109.978 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . 0.501 ' CB ' ' O ' ' A' ' 41' ' ' SER . 2.0 t0 82.21 -68.85 0.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.284 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . 0.896 ' O ' HD12 ' A' ' 40' ' ' LEU . 0.5 OUTLIER -169.75 -49.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 1.021 HD13 HD11 ' A' ' 81' ' ' LEU . 0.4 OUTLIER -174.52 29.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.478 HD23 ' H ' ' A' ' 87' ' ' VAL . 5.3 mt -104.04 -30.32 10.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.12 . . . . 0.0 109.305 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.48 ' CB ' ' HB2' ' A' ' 41' ' ' SER . 2.0 m-70 -126.06 88.41 2.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.606 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' VAL . . . . . 0.423 HG22 HD22 ' A' ' 40' ' ' LEU . 54.9 t -100.12 109.0 23.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.45 1.094 . . . . 0.0 109.308 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.802 HG23 HG21 ' A' ' 92' ' ' VAL . 1.1 m -97.99 100.35 11.68 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.123 . . . . 0.0 110.366 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.774 HG23 HD21 ' A' ' 51' ' ' LEU . 20.8 m -82.12 136.59 22.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 109.292 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 50' ' ' TYR . . . . . 0.634 ' O ' ' N ' ' A' ' 52' ' ' ASP . 4.2 m-85 -99.77 -4.6 30.26 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.55 1.156 . . . . 0.0 110.974 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.867 HD22 ' CZ ' ' A' ' 66' ' ' PHE . 1.1 mt 53.77 -78.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 52' ' ' ASP . . . . . 0.72 ' O ' ' C ' ' A' ' 53' ' ' CYS . 3.2 t70 78.85 6.04 2.3 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.318 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.835 ' HB2' HG21 ' A' ' 62' ' ' VAL . 13.3 t 9.18 -99.85 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.105 . . . . 0.0 108.266 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . 0.485 ' N ' ' SG ' ' A' ' 53' ' ' CYS . 2.4 m-85 -142.83 72.04 1.36 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.507 1.13 . . . . 0.0 110.998 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . 0.429 ' CB ' ' O ' ' A' ' 54' ' ' TYR . 1.1 t30 77.51 17.67 1.43 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 109.306 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . 0.636 ' HG3' HD13 ' A' ' 59' ' ' ILE . 0.0 OUTLIER 66.35 26.0 10.31 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.506 1.129 . . . . 0.0 110.277 179.964 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 -82.04 -24.71 35.18 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.459 1.099 . . . . 0.0 110.334 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.426 ' O ' ' N ' ' A' ' 61' ' ' ARG . 0.5 OUTLIER -123.25 2.25 9.16 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.522 1.139 . . . . 0.0 110.301 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 59' ' ' ILE . . . . . 0.752 HG13 HG23 ' A' ' 63' ' ' VAL . 1.1 tp -43.16 -51.34 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.438 1.086 . . . . 0.0 109.266 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 60' ' ' ASP . . . . . 0.484 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.2 OUTLIER -40.05 -38.43 0.73 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.255 -179.957 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 61' ' ' ARG . . . . . 0.426 ' N ' ' O ' ' A' ' 58' ' ' GLN . 3.0 mmm180 -80.18 -42.46 23.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.441 1.088 . . . . 0.0 110.289 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 0.977 HG13 ' HA ' ' A' ' 30' ' ' VAL . 21.6 t -65.7 -65.3 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 63' ' ' VAL . . . . . 0.752 HG23 HG13 ' A' ' 59' ' ' ILE . 95.2 t -50.88 -38.94 18.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.313 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -61.97 -35.08 90.87 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.489 1.118 . . . . 0.0 111.058 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 65' ' ' ALA . . . . . 0.585 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.11 -42.76 36.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 0.749 . . . . 0.0 109.32 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 66' ' ' PHE . . . . . 0.867 ' CZ ' HD22 ' A' ' 51' ' ' LEU . 3.7 m-85 -56.38 -23.49 38.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 110.946 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 53.7 t30 -76.86 41.5 0.28 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.287 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 68' ' ' GLN . . . . . 0.474 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 8.1 pt20 178.64 -29.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 110.357 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . 0.706 ' HB1' HD12 ' A' ' 25' ' ' ILE . . . -76.02 -19.79 58.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 3.0 pttp -47.99 -21.4 0.44 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 109.339 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.439 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -61.85 -51.81 54.66 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.523 1.139 . . . . 0.0 110.982 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.726 ' O ' HG23 ' A' ' 76' ' ' VAL . 16.3 m -71.53 -40.78 72.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.51 0.771 . . . . 0.0 109.35 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 73' ' ' PHE . . . . . 0.632 ' CD1' HD12 ' A' ' 17' ' ' ILE . 17.8 m-30 -57.08 -56.73 17.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 111.018 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . 0.496 ' O ' ' CB ' ' A' ' 78' ' ' ALA . 8.4 m -58.27 -28.95 65.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 0.0 110.034 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 75' ' ' ARG . . . . . . . . . . . . . 4.0 ttm180 -73.12 -25.84 61.0 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.089 . . . . 0.0 110.298 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 76' ' ' VAL . . . . . 0.726 HG23 ' O ' ' A' ' 72' ' ' VAL . 84.1 t -65.25 -57.23 11.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 1.064 HD13 HG22 ' A' ' 87' ' ' VAL . 0.4 OUTLIER -71.18 -43.15 68.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 109.292 -179.971 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.496 ' CB ' ' O ' ' A' ' 74' ' ' SER . . . -53.03 -41.03 64.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 0.0 109.275 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . 0.415 ' C ' ' O ' ' A' ' 78' ' ' ALA . 20.2 t-160 -38.27 -31.02 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.639 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . 0.454 ' N ' ' O ' ' A' ' 78' ' ' ALA . 4.2 m-20 -119.76 -73.84 0.63 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.346 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 1.021 HD11 HD13 ' A' ' 44' ' ' LEU . 0.1 OUTLIER -38.0 -90.98 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.334 179.995 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 82' ' ' TYR . . . . . 0.47 ' O ' ' HB3' ' A' ' 83' ' ' LEU . 0.4 OUTLIER 71.27 -139.9 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.095 . . . . 0.0 111.003 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 0.845 HD23 ' N ' ' A' ' 84' ' ' ALA . 7.2 tt 71.32 165.06 0.29 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . 0.845 ' N ' HD23 ' A' ' 83' ' ' LEU . . . -29.4 -68.16 0.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . 0.518 ' H ' HD23 ' A' ' 83' ' ' LEU . 0.0 OUTLIER -52.51 -76.6 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 86' ' ' ALA . . . . . 0.495 ' HB2' ' O ' ' A' ' 83' ' ' LEU . . . 62.84 94.61 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 109.288 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 1.064 HG22 HD13 ' A' ' 77' ' ' LEU . 0.2 OUTLIER -35.42 140.89 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 109.341 179.969 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . 0.475 ' HA ' ' CB ' ' A' ' 74' ' ' SER . 0.6 OUTLIER -125.88 -1.26 7.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 110.325 179.978 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.743 HD13 HD11 ' A' ' 17' ' ' ILE . 1.6 mt 60.64 129.89 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . 0.409 ' O ' ' HA ' ' A' ' 48' ' ' THR . 20.6 t60 -117.01 124.39 49.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.588 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 91' ' ' PHE . . . . . 0.651 ' CD1' HG13 ' A' ' 63' ' ' VAL . 8.0 p90 -74.09 147.8 42.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.984 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 92' ' ' VAL . . . . . 0.802 HG21 HG23 ' A' ' 48' ' ' THR . 44.2 t -153.73 165.09 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.493 1.121 . . . . 0.0 109.283 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . 0.478 ' N ' HG12 ' A' ' 92' ' ' VAL . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.145 . . . . 0.0 109.331 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' GLU . . . . . 0.419 ' CD ' ' CG ' ' A' ' 11' ' ' ASN . 20.0 mt-10 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.31 -0.256 . . . . 0.0 110.31 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 65.18 -152.67 0.27 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.296 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.719 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.6 OUTLIER -68.8 -34.17 75.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.565 ' O ' HD13 ' A' ' 14' ' ' ILE . 0.3 OUTLIER -46.58 -53.75 10.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 110.306 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . 0.468 ' O ' ' C ' ' A' ' 12' ' ' ASP . 2.7 t30 -66.17 -56.82 9.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.314 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' ASP . . . . . 0.468 ' C ' ' O ' ' A' ' 11' ' ' ASN . 0.6 OUTLIER -35.34 -39.8 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.421 1.075 . . . . 0.0 109.297 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.719 HD12 ' O ' ' A' ' 9' ' ' LEU . 4.9 mt -71.33 -56.47 10.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.565 HD13 ' O ' ' A' ' 10' ' ' GLU . 1.7 mp -47.88 -55.16 2.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.296 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.2 ttm180 -61.34 -26.94 68.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 110.273 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.688 HD23 ' CG1' ' A' ' 76' ' ' VAL . 2.1 tp -58.17 -72.72 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.329 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.563 HD11 ' CD1' ' A' ' 89' ' ' ILE . 1.3 mm -46.93 -29.1 1.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 -65.27 -53.18 47.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.337 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.16 -26.55 11.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 110.29 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.698 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.6 OUTLIER -72.67 -70.45 0.35 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 110.387 179.965 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' VAL . . . . . 0.698 ' N ' HG22 ' A' ' 20' ' ' THR . 22.0 t -40.98 -26.77 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 0.0 109.281 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.474 ' HA ' HD13 ' A' ' 22' ' ' ILE . 9.3 mm -68.38 -60.46 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.095 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -94.15 20.77 7.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.433 1.083 . . . . 0.0 109.61 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.514 ' N ' ' O ' ' A' ' 20' ' ' THR . 11.8 mp0 -153.06 -174.63 5.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 0.0 110.281 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.874 HG22 HD21 ' A' ' 27' ' ' ASN . 1.9 mm 53.46 65.27 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' TYR . . . . . 0.508 ' O ' ' CG ' ' A' ' 27' ' ' ASN . 8.4 m-85 -62.79 93.44 0.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 111.007 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . 0.874 HD21 HG22 ' A' ' 25' ' ' ILE . 0.1 OUTLIER 155.11 0.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 109.332 -179.962 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.497 ' N ' HD22 ' A' ' 27' ' ' ASN . 15.8 pt-20 36.52 41.86 0.18 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 110.25 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.845 HG23 ' HG3' ' A' ' 61' ' ' ARG . 0.8 OUTLIER -85.75 -76.31 0.34 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.531 1.145 . . . . 0.0 110.389 -179.984 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' VAL . . . . . 1.038 ' HA ' HG13 ' A' ' 62' ' ' VAL . 2.9 m -46.0 -25.25 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . 0.429 ' N ' ' C ' ' A' ' 29' ' ' THR . 0.0 OUTLIER -54.71 -17.89 3.98 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.531 1.145 . . . . 0.0 109.252 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . 0.723 HG22 ' O ' ' A' ' 29' ' ' THR . 8.5 t -75.09 -42.43 56.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.38 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . 0.51 ' O ' ' CB ' ' A' ' 34' ' ' HIS . . . -53.23 -84.97 0.02 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.478 1.112 . . . . 0.0 110.99 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.51 ' CB ' ' O ' ' A' ' 33' ' ' GLY . 4.1 t-80 88.6 4.22 0.23 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 0.753 . . . . 0.0 109.565 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.81 HG11 HG23 ' A' ' 38' ' ' VAL . 7.1 t 67.24 -68.63 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.332 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 0.76 HG23 ' C ' ' A' ' 35' ' ' VAL . 0.7 OUTLIER 67.74 11.55 8.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 110.397 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -151.75 -80.9 0.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 109.605 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.816 HG23 HG12 ' A' ' 49' ' ' VAL . 0.5 OUTLIER 66.16 124.32 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.88 98.15 6.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.276 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.587 HD22 HG22 ' A' ' 47' ' ' VAL . 0.4 OUTLIER -62.65 98.03 0.11 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 179.952 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . 0.489 ' CB ' ' O ' ' A' ' 46' ' ' HIS . 2.5 t -87.15 125.4 34.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 110.011 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . 0.451 ' HB2' ' O ' ' A' ' 41' ' ' SER . 0.5 OUTLIER 66.48 -87.88 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 109.294 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . 0.458 ' O ' ' CB ' ' A' ' 44' ' ' LEU . 5.5 m-20 -167.61 61.39 0.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.554 HD23 HD21 ' A' ' 40' ' ' LEU . 0.5 OUTLIER 85.23 -7.52 0.88 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.317 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.531 HD23 ' C ' ' A' ' 86' ' ' ALA . 0.4 OUTLIER -58.69 -41.76 87.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 -179.958 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.489 ' O ' ' CB ' ' A' ' 41' ' ' SER . 11.2 m-70 -142.63 91.1 2.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.595 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' VAL . . . . . 0.587 HG22 HD22 ' A' ' 40' ' ' LEU . 24.8 t -85.45 94.59 4.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.574 ' CG2' HG21 ' A' ' 92' ' ' VAL . 16.4 m -79.28 99.08 6.92 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 0.0 110.381 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.816 HG12 HG23 ' A' ' 38' ' ' VAL . 35.8 m -86.38 128.24 39.63 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.097 . . . . 0.0 109.252 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 50' ' ' TYR . . . . . 0.434 ' N ' HG13 ' A' ' 35' ' ' VAL . 5.7 m-85 -86.96 12.14 11.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 111.004 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 51' ' ' LEU . . . . . 0.917 HD22 ' CZ ' ' A' ' 66' ' ' PHE . 6.5 mt 40.76 -102.55 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.146 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 52' ' ' ASP . . . . . 0.444 ' O ' ' O ' ' A' ' 33' ' ' GLY . 0.3 OUTLIER 76.41 96.43 0.07 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 0.0 109.328 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.409 ' HA ' ' HA2' ' A' ' 33' ' ' GLY . 23.0 p -82.25 174.45 11.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 108.286 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' TYR . . . . . 0.512 ' CD1' ' N ' ' A' ' 54' ' ' TYR . 0.0 OUTLIER -83.06 28.25 0.52 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.105 . . . . 0.0 110.959 -179.952 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . 0.506 ' OD1' ' CD1' ' A' ' 54' ' ' TYR . 31.0 m120 -164.22 -113.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.313 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 2.6 tpt180 178.28 -31.85 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 0.0 110.294 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.529 ' CG ' ' OE1' ' A' ' 58' ' ' GLN . 13.2 pt-20 -81.65 16.75 1.64 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 110.331 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.688 ' O ' ' HG2' ' A' ' 61' ' ' ARG . 0.0 OUTLIER -118.8 -39.04 3.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.509 1.13 . . . . 0.0 110.313 -179.958 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 59' ' ' ILE . . . . . 0.5 ' C ' ' O ' ' A' ' 58' ' ' GLN . 0.4 OUTLIER -31.78 -48.87 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 179.969 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 60' ' ' ASP . . . . . 0.435 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.8 OUTLIER -41.53 -45.92 3.39 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 1.113 . . . . 0.0 109.32 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 61' ' ' ARG . . . . . 0.845 ' HG3' HG23 ' A' ' 29' ' ' THR . 12.0 ptt180 -78.56 -29.59 46.37 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 110.276 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 1.038 HG13 ' HA ' ' A' ' 30' ' ' VAL . 14.5 t -69.99 -63.3 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.104 . . . . 0.0 109.335 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 63' ' ' VAL . . . . . 0.509 HG21 ' HE3' ' A' ' 93' ' ' LYS . 53.5 t -54.38 -40.28 47.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 109.3 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -67.4 -32.33 79.05 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.504 1.128 . . . . 0.0 111.054 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 65' ' ' ALA . . . . . 0.529 ' HB3' HG12 ' A' ' 30' ' ' VAL . . . -77.22 -44.01 31.55 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 0.751 . . . . 0.0 109.336 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 66' ' ' PHE . . . . . 0.917 ' CZ ' HD22 ' A' ' 51' ' ' LEU . 2.0 m-85 -56.19 -27.2 53.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 111.043 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -72.84 -41.71 64.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 11.6 mt-30 -76.65 -17.63 59.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.465 1.103 . . . . 0.0 110.278 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . 0.609 ' O ' ' N ' ' A' ' 71' ' ' GLY . . . -79.54 -77.84 0.17 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . 0.578 ' O ' ' C ' ' A' ' 71' ' ' GLY . 3.7 ttmt 33.71 -90.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.289 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.609 ' N ' ' O ' ' A' ' 69' ' ' ALA . . . -20.39 -55.33 0.01 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.46 1.1 . . . . 0.0 111.0 -179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.733 HG23 ' H ' ' A' ' 73' ' ' PHE . 13.5 m -56.47 -64.16 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.509 0.77 . . . . 0.0 109.31 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 73' ' ' PHE . . . . . 0.733 ' H ' HG23 ' A' ' 72' ' ' VAL . 15.1 m-30 -48.18 -52.6 20.12 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 111.021 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 8.7 t -56.34 -32.79 65.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 109.986 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 75' ' ' ARG . . . . . 0.773 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 1.3 ttp180 -60.98 -36.98 80.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.306 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 76' ' ' VAL . . . . . 0.688 ' CG1' HD23 ' A' ' 16' ' ' LEU . 94.7 t -54.53 -67.84 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.956 HD11 HG13 ' A' ' 89' ' ' ILE . 0.6 OUTLIER -54.74 -25.05 25.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.346 179.989 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.773 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -58.94 -45.44 90.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.324 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -46.89 -27.85 1.39 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.536 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 66.6 m-20 -98.67 -85.11 0.39 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.517 1.136 . . . . 0.0 109.281 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.513 ' HB2' HG11 ' A' ' 87' ' ' VAL . 30.1 mt -93.5 -166.38 1.5 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 82' ' ' TYR . . . . . 0.521 ' O ' ' CB ' ' A' ' 83' ' ' LEU . 0.9 OUTLIER -165.85 168.49 15.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 111.04 179.951 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 0.521 ' CB ' ' O ' ' A' ' 82' ' ' TYR . 0.1 OUTLIER 89.26 136.99 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 109.271 179.965 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -45.96 -69.27 0.14 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.288 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.23 68.46 0.5 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 86' ' ' ALA . . . . . 0.553 ' O ' HG13 ' A' ' 87' ' ' VAL . . . -168.21 -46.12 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.553 HG13 ' O ' ' A' ' 86' ' ' ALA . 30.8 m -157.47 139.03 5.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.281 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 29.8 tt0 -178.32 122.48 0.1 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 110.324 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.956 HG13 HD11 ' A' ' 77' ' ' LEU . 19.3 mt -74.68 125.62 34.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 109.314 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . 0.603 ' O ' HG22 ' A' ' 49' ' ' VAL . 8.7 t60 -100.98 136.75 40.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.613 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 91' ' ' PHE . . . . . 0.541 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.3 p90 -94.35 136.64 34.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 111.0 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 92' ' ' VAL . . . . . 0.574 HG21 ' CG2' ' A' ' 48' ' ' THR . 3.2 t -137.52 164.88 28.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.286 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . 0.517 ' N ' ' CG1' ' A' ' 92' ' ' VAL . 2.5 ptpt . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.278 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.448 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 18.2 pttp . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . 0.448 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 7.5 mt-10 -168.49 -75.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 110.321 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 49.09 -168.79 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 110.271 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.506 ' O ' ' CB ' ' A' ' 12' ' ' ASP . 0.4 OUTLIER -42.75 -42.8 3.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.562 1.163 . . . . 0.0 109.347 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.684 ' HA ' HD12 ' A' ' 13' ' ' ILE . 15.3 tt0 -40.79 -67.92 0.21 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 110.311 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 9.3 t30 -47.86 -34.14 8.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.298 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ASP . . . . . 0.506 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 1.0 OUTLIER -61.02 -47.73 85.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.293 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.684 HD12 ' HA ' ' A' ' 10' ' ' GLU . 3.2 mt -60.97 -41.46 89.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.547 1.154 . . . . 0.0 109.295 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.463 ' CG1' HG11 ' A' ' 38' ' ' VAL . 1.5 mp -60.62 -46.09 96.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.316 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 12.2 ttt180 -67.11 -24.69 65.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.327 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.749 HD23 ' CG1' ' A' ' 76' ' ' VAL . 0.2 OUTLIER -63.18 -62.08 1.94 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 109.301 179.963 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.799 HD12 ' CD1' ' A' ' 73' ' ' PHE . 1.4 mm -51.98 -34.36 17.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 46.7 t30 -63.91 -51.84 62.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.33 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -49.0 -30.36 5.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 0.0 110.283 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.638 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.3 OUTLIER -74.28 -62.77 1.4 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.443 1.09 . . . . 0.0 110.4 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.638 ' N ' HG22 ' A' ' 20' ' ' THR . 77.6 t -38.57 -30.22 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 109.345 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.535 ' O ' ' CB ' ' A' ' 23' ' ' HIS . 46.6 mm -71.59 100.17 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 0.0 109.289 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.535 ' CB ' ' O ' ' A' ' 22' ' ' ILE . 0.8 OUTLIER 90.99 -7.59 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.591 180.0 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.404 ' HB2' ' O ' ' A' ' 20' ' ' THR . 58.6 mm-40 -116.74 179.63 3.96 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 110.279 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.771 HG21 HG22 ' A' ' 30' ' ' VAL . 4.7 mm 70.29 88.89 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 109.331 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 3.2 m-85 -37.8 122.05 0.95 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 111.008 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.427 ' O ' ' C ' ' A' ' 28' ' ' GLU . 15.2 t30 59.44 94.35 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.427 ' C ' ' O ' ' A' ' 27' ' ' ASN . 1.5 tm-20 -35.96 121.53 0.66 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 110.318 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 1.017 ' O ' HG22 ' A' ' 32' ' ' THR . 0.9 OUTLIER -146.51 -67.8 0.27 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 110.398 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' VAL . . . . . 0.982 ' HA ' HG13 ' A' ' 62' ' ' VAL . 16.4 m -54.33 -18.9 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.77 -15.98 14.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . 1.017 HG22 ' O ' ' A' ' 29' ' ' THR . 10.1 t -93.93 -28.7 15.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.1 . . . . 0.0 110.388 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . 0.431 ' O ' ' CB ' ' A' ' 34' ' ' HIS . . . -37.15 -92.0 0.01 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.499 1.124 . . . . 0.0 111.009 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.431 ' CB ' ' O ' ' A' ' 33' ' ' GLY . 0.9 OUTLIER 82.32 85.98 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 0.775 . . . . 0.0 109.595 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.889 HG11 ' HB ' ' A' ' 38' ' ' VAL . 3.2 t -64.23 156.76 5.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.272 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.422 ' O ' ' OG1' ' A' ' 36' ' ' THR . 0.0 OUTLIER -132.4 8.02 4.25 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 110.393 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' HIS . . . . . 0.636 ' H ' HG12 ' A' ' 35' ' ' VAL . 1.6 t-160 -145.53 -64.39 0.33 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.615 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.889 ' HB ' HG11 ' A' ' 35' ' ' VAL . 2.8 p 40.19 90.66 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.98 128.73 33.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.518 1.136 . . . . 0.0 109.287 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.943 HD12 ' O ' ' A' ' 43' ' ' ASP . 2.2 mm? -90.64 114.11 26.32 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . 0.508 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 0.2 OUTLIER -87.44 109.01 19.27 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.543 1.152 . . . . 0.0 109.977 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.508 ' CB ' ' O ' ' A' ' 41' ' ' SER . 0.8 OUTLIER 82.12 -69.32 0.07 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 109.349 -179.962 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . 0.943 ' O ' HD12 ' A' ' 40' ' ' LEU . 3.4 t0 -169.84 -53.25 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.333 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.905 HD23 ' O ' ' A' ' 43' ' ' ASP . 1.8 mt -149.89 18.87 0.89 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 109.316 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.54 HD23 ' C ' ' A' ' 86' ' ' ALA . 1.2 mt -75.57 -60.54 2.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.363 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.504 ' HB2' ' CB ' ' A' ' 41' ' ' SER . 9.4 m-70 -126.46 145.93 50.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 109.61 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' VAL . . . . . 0.7 HG12 HG23 ' A' ' 38' ' ' VAL . 3.8 t -132.29 97.43 2.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.102 . . . . 0.0 109.303 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.987 HG23 ' CG2' ' A' ' 92' ' ' VAL . 22.4 m -79.28 83.9 5.27 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 1.112 . . . . 0.0 110.379 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.474 HG23 ' O ' ' A' ' 49' ' ' VAL . 34.5 m -78.99 111.22 15.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 0.0 109.265 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' TYR . . . . . . . . . . . . . 3.5 m-85 -67.09 -28.44 68.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 111.021 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.639 HD11 ' CE1' ' A' ' 66' ' ' PHE . 6.0 mt 63.22 137.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.445 1.091 . . . . 0.0 109.257 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 7.8 t0 -152.99 73.5 1.0 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.301 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 20.1 p -71.06 -148.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 108.326 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 1.5 m-85 -43.67 -64.65 0.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 111.003 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . 0.425 ' O ' ' CB ' ' A' ' 56' ' ' ARG . 4.4 t30 -167.51 35.02 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 0.0 109.338 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . 0.425 ' CB ' ' O ' ' A' ' 55' ' ' ASN . 0.4 OUTLIER 78.44 -0.51 2.53 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.51 1.131 . . . . 0.0 110.305 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -81.77 -12.62 58.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.461 1.1 . . . . 0.0 110.314 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -120.72 -5.91 9.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.314 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . 0.592 HG13 HG23 ' A' ' 63' ' ' VAL . 0.6 OUTLIER -46.76 -52.69 3.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' ASP . . . . . 0.482 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 1.0 OUTLIER -40.69 -36.99 0.67 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.433 1.083 . . . . 0.0 109.328 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . 0.423 ' O ' HG21 ' A' ' 29' ' ' THR . 0.3 OUTLIER -80.95 -45.08 17.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 110.294 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 0.982 HG13 ' HA ' ' A' ' 30' ' ' VAL . 25.1 t -64.75 -64.88 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.493 1.121 . . . . 0.0 109.273 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' VAL . . . . . 0.765 HG21 ' HD3' ' A' ' 93' ' ' LYS . 56.0 t -48.57 -45.79 14.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -60.0 -30.08 69.34 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.467 1.104 . . . . 0.0 111.0 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . 0.576 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.13 -43.26 34.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 0.764 . . . . 0.0 109.314 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' PHE . . . . . 0.639 ' CE1' HD11 ' A' ' 51' ' ' LEU . 7.4 m-85 -56.04 -25.93 46.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.154 . . . . 0.0 111.04 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -60.53 -57.56 12.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.284 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 14.0 pt20 -76.65 -25.32 53.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.143 . . . . 0.0 110.296 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . 0.698 ' HB1' ' CD1' ' A' ' 25' ' ' ILE . . . -80.15 -1.5 40.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.565 1.165 . . . . 0.0 109.316 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 29.4 tttt -63.18 -12.64 29.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.278 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -80.02 -60.39 2.43 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.515 1.134 . . . . 0.0 111.048 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.49 HG21 ' CD1' ' A' ' 25' ' ' ILE . 18.2 m -56.63 -48.07 81.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.49 0.759 . . . . 0.0 109.286 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' PHE . . . . . 0.83 ' HB3' HD12 ' A' ' 89' ' ' ILE . 20.0 m-30 -52.56 -57.39 10.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 110.993 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 5.6 m -54.86 -30.25 57.37 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.997 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' ARG . . . . . 0.591 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 0.2 OUTLIER -66.73 -33.88 76.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.141 . . . . 0.0 110.305 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' VAL . . . . . 0.749 ' CG1' HD23 ' A' ' 16' ' ' LEU . 97.6 t -52.35 -63.83 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.15 . . . . 0.0 109.314 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.521 HD11 HG13 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -60.04 -24.35 64.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.285 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.591 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -66.36 -36.44 82.89 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 30.7 t60 -49.64 -21.98 1.19 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.446 1.091 . . . . 0.0 109.569 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 62.0 m-80 -102.32 -79.1 0.53 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 109.297 -179.934 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.761 HD22 ' HB1' ' A' ' 86' ' ' ALA . 0.0 OUTLIER -76.9 -163.52 0.35 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 179.946 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.488 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 11.0 p90 -173.74 71.17 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 111.005 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 0.959 HD23 ' N ' ' A' ' 84' ' ' ALA . 5.5 tt -163.79 143.53 8.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.135 . . . . 0.0 109.29 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . 0.959 ' N ' HD23 ' A' ' 83' ' ' LEU . . . -53.48 -70.08 0.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 13.4 mmtt -80.95 72.0 7.93 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.545 1.153 . . . . 0.0 109.327 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' ALA . . . . . 0.761 ' HB1' HD22 ' A' ' 81' ' ' LEU . . . -159.53 -43.96 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.537 ' O ' ' CB ' ' A' ' 88' ' ' GLN . 1.0 OUTLIER -141.31 155.38 20.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.086 . . . . 0.0 109.301 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . 0.537 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 3.7 mt-30 158.25 142.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 110.286 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.83 HD12 ' HB3' ' A' ' 73' ' ' PHE . 54.9 mt -98.96 147.76 6.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.148 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . 0.43 ' O ' ' O ' ' A' ' 47' ' ' VAL . 3.3 t-160 -126.25 128.8 47.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.601 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.567 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.0 OUTLIER -79.8 135.38 36.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 110.959 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 0.987 ' CG2' HG23 ' A' ' 48' ' ' THR . 6.0 t -139.77 152.87 22.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . 0.765 ' HD3' HG21 ' A' ' 63' ' ' VAL . 0.3 OUTLIER -119.94 -48.42 2.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 109.34 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 94' ' ' ASP . . . . . . . . . . . . . 6.6 t70 -167.73 67.47 0.08 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.54 1.15 . . . . 0.0 109.244 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.698 ' O ' ' HB3' ' A' ' 96' ' ' ALA . 0.0 OUTLIER 58.74 25.85 13.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 179.953 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . 0.698 ' HB3' ' O ' ' A' ' 95' ' ' LYS . . . 84.43 -46.37 0.09 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 109.296 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . 0.499 HG23 ' O ' ' A' ' 96' ' ' ALA . 1.3 pt -156.83 -44.59 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 109.271 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . 0.459 ' CB ' ' O ' ' A' ' 97' ' ' ILE . 10.9 t70 79.36 27.03 0.39 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 109.345 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 7.5 t-20 -162.09 -151.87 0.22 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -115.8 -64.17 1.35 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 111.012 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.513 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . 0.513 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 9.6 mt-10 -166.96 94.09 0.47 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.266 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.481 ' CG ' ' H ' ' A' ' 9' ' ' LEU . 0.0 OUTLIER -61.86 -104.54 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 110.317 179.979 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.497 ' O ' ' CB ' ' A' ' 12' ' ' ASP . 0.4 OUTLIER -45.71 -47.11 15.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.492 ' HA ' HD12 ' A' ' 13' ' ' ILE . 1.1 mp0 -37.71 -68.41 0.15 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 110.326 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . 0.403 ' ND2' ' O ' ' A' ' 7' ' ' GLU . 53.8 m-20 -46.47 -37.99 8.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 109.338 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' ASP . . . . . 0.774 ' O ' HD23 ' A' ' 16' ' ' LEU . 1.2 t70 -57.51 -50.58 72.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.1 . . . . 0.0 109.327 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.492 HD12 ' HA ' ' A' ' 10' ' ' GLU . 2.9 mt -60.41 -35.14 60.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.321 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.1 mp -63.44 -45.71 97.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.495 1.122 . . . . 0.0 109.299 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 3.5 ttt180 -69.01 -22.67 64.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 110.276 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.774 HD23 ' O ' ' A' ' 12' ' ' ASP . 3.5 mm? -65.67 -57.38 8.21 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.098 . . . . 0.0 109.318 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.712 ' O ' HG23 ' A' ' 21' ' ' VAL . 1.9 mm -56.61 -33.68 40.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 4.1 t-20 -67.07 -43.34 82.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.268 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.02 -36.7 63.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 1.088 . . . . 0.0 110.309 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -77.39 -38.88 48.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.145 . . . . 0.0 110.355 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.712 HG23 ' O ' ' A' ' 17' ' ' ILE . 92.3 t -68.56 -7.9 8.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.443 ' HA ' HD13 ' A' ' 22' ' ' ILE . 18.1 mm -47.23 -60.66 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 109.323 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 18.8 t-160 -150.35 27.51 0.75 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 109.6 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.515 ' CA ' ' OE1' ' A' ' 24' ' ' GLU . 0.1 OUTLIER -122.25 33.1 5.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.451 1.094 . . . . 0.0 110.266 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.907 HG21 HG22 ' A' ' 30' ' ' VAL . 25.2 mm -144.7 95.87 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.105 . . . . 0.0 109.279 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . 0.501 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 4.0 t80 -35.04 95.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.995 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.501 ' CB ' ' O ' ' A' ' 26' ' ' TYR . 5.4 t30 81.99 131.02 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.431 1.082 . . . . 0.0 109.317 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 20.4 mt-10 -67.88 61.61 0.07 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.31 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 1.003 ' O ' HG22 ' A' ' 32' ' ' THR . 1.1 m -87.76 -76.0 0.39 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 110.402 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' VAL . . . . . 1.023 ' HA ' HG13 ' A' ' 62' ' ' VAL . 3.9 m -51.38 -21.49 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 0.0 109.345 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 0.409 ' HB2' ' CG1' ' A' ' 21' ' ' VAL . 4.0 tttt -59.34 -15.73 18.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . 1.003 HG22 ' O ' ' A' ' 29' ' ' THR . 9.0 t -93.42 -33.7 13.74 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.445 1.091 . . . . 0.0 110.444 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . 0.532 ' HA3' HG11 ' A' ' 62' ' ' VAL . . . -59.89 157.43 26.54 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.477 1.11 . . . . 0.0 111.031 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.543 ' O ' ' CB ' ' A' ' 52' ' ' ASP . 0.0 OUTLIER -156.5 114.62 3.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 0.78 . . . . 0.0 109.566 179.975 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.748 ' C ' HG23 ' A' ' 36' ' ' THR . 40.4 t -63.44 -62.74 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.748 HG23 ' C ' ' A' ' 35' ' ' VAL . 0.6 OUTLIER 64.97 9.49 5.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.097 . . . . 0.0 110.409 -179.984 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' HIS . . . . . 0.602 ' H ' HG12 ' A' ' 35' ' ' VAL . 1.5 t-80 -161.02 43.42 0.17 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.639 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.536 HG23 HG12 ' A' ' 49' ' ' VAL . 9.4 p -73.37 122.81 27.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.092 . . . . 0.0 109.375 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . 0.498 ' CE ' ' O ' ' A' ' 40' ' ' LEU . 0.0 OUTLIER -86.41 98.43 11.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.271 -179.949 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 1.007 ' CD2' HG22 ' A' ' 47' ' ' VAL . 0.3 OUTLIER -90.4 129.25 36.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 179.98 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . 0.608 ' N ' HD13 ' A' ' 40' ' ' LEU . 1.2 t -152.97 148.68 27.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.96 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.59 ' O ' ' CB ' ' A' ' 43' ' ' ASP . 9.3 t0 82.92 15.22 0.37 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 109.296 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . 0.59 ' CB ' ' O ' ' A' ' 42' ' ' ASP . 16.7 t0 89.45 -32.57 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.268 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.615 ' O ' HG23 ' A' ' 47' ' ' VAL . 0.9 OUTLIER 168.67 -30.82 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 179.981 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 1.01 HD22 ' O ' ' A' ' 86' ' ' ALA . 0.1 OUTLIER -35.22 -38.17 0.09 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.299 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.416 ' N ' ' O ' ' A' ' 44' ' ' LEU . 31.7 m-70 -119.38 125.64 49.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 109.574 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' VAL . . . . . 1.007 HG22 ' CD2' ' A' ' 40' ' ' LEU . 76.2 t -137.06 98.73 1.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 109.319 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.681 HG22 ' CE1' ' A' ' 50' ' ' TYR . 1.1 m -85.15 112.07 20.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 110.435 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.641 HG23 ' O ' ' A' ' 49' ' ' VAL . 16.3 m -107.71 97.82 6.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.527 1.142 . . . . 0.0 109.318 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' TYR . . . . . 0.681 ' CE1' HG22 ' A' ' 48' ' ' THR . 43.8 m-85 -67.72 -28.44 67.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.992 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 1.018 HD11 ' CE1' ' A' ' 66' ' ' PHE . 5.5 mt 68.75 140.32 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . 0.543 ' CB ' ' O ' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -147.25 60.98 1.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.276 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.774 ' SG ' HG21 ' A' ' 62' ' ' VAL . 5.9 m -60.7 -160.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.469 1.106 . . . . 0.0 108.282 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . 0.606 ' CD1' ' OE1' ' A' ' 58' ' ' GLN . 1.3 m-85 -36.46 -68.66 0.13 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 110.954 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 63.2 t-20 -167.58 -43.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.444 1.09 . . . . 0.0 109.26 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -177.54 -36.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 110.327 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -62.8 -14.97 51.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 110.304 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.606 ' OE1' ' CD1' ' A' ' 54' ' ' TYR . 0.1 OUTLIER -110.53 -37.15 5.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 110.305 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . 0.646 HG13 HG23 ' A' ' 63' ' ' VAL . 0.2 OUTLIER -42.19 -53.97 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 109.34 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' ASP . . . . . 0.505 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 30.4 m-20 -41.34 -38.96 1.3 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . 0.426 ' N ' ' O ' ' A' ' 58' ' ' GLN . 5.7 mmp_? -78.78 -47.01 17.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 110.333 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 1.023 HG13 ' HA ' ' A' ' 30' ' ' VAL . 13.1 t -64.59 -67.59 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.452 1.095 . . . . 0.0 109.31 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 63' ' ' VAL . . . . . 0.646 HG23 HG13 ' A' ' 59' ' ' ILE . 87.3 t -48.38 -41.25 10.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.232 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -59.89 -36.96 91.8 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.536 1.148 . . . . 0.0 111.032 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . 0.641 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.07 -41.71 41.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 0.753 . . . . 0.0 109.315 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 66' ' ' PHE . . . . . 1.018 ' CE1' HD11 ' A' ' 51' ' ' LEU . 5.0 m-85 -56.1 -25.11 44.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 111.031 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . 0.417 ' O ' ' HB3' ' A' ' 68' ' ' GLN . 52.5 m-20 -77.75 43.81 0.43 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.156 . . . . 0.0 109.289 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . 0.468 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 10.9 pt20 176.04 -27.67 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 110.287 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . 0.724 ' HB1' ' CD1' ' A' ' 25' ' ' ILE . . . -75.99 -24.06 55.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . 0.441 ' HA ' ' CD2' ' A' ' 73' ' ' PHE . 9.8 ttpt -44.68 -24.86 0.23 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.143 . . . . 0.0 109.349 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.442 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -59.83 -49.41 78.83 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.502 1.126 . . . . 0.0 110.989 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.826 ' O ' HG23 ' A' ' 76' ' ' VAL . 16.9 m -74.52 -39.56 47.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.492 0.76 . . . . 0.0 109.313 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 73' ' ' PHE . . . . . 0.886 ' HB3' HD12 ' A' ' 89' ' ' ILE . 16.6 m-30 -55.35 -58.43 7.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 110.967 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . 0.462 ' HA ' ' CD1' ' A' ' 77' ' ' LEU . 95.6 p -62.78 -29.51 70.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 109.989 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 75' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.02 -20.85 64.15 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.544 1.152 . . . . 0.0 110.335 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 76' ' ' VAL . . . . . 0.826 HG23 ' O ' ' A' ' 72' ' ' VAL . 95.8 t -68.32 -61.92 1.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.694 HD11 HG13 ' A' ' 89' ' ' ILE . 0.0 OUTLIER -62.24 -22.79 66.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.327 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.565 ' HB1' ' HB2' ' A' ' 82' ' ' TYR . . . -66.71 -53.95 28.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.309 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -42.24 -28.35 0.19 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.139 . . . . 0.0 109.558 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . 0.429 ' N ' ' C ' ' A' ' 78' ' ' ALA . 0.5 OUTLIER -77.47 -54.36 6.52 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -118.65 -61.24 1.68 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.566 1.166 . . . . 0.0 109.275 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.565 ' HB2' ' HB1' ' A' ' 78' ' ' ALA . 2.3 t80 56.88 112.36 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.458 1.099 . . . . 0.0 110.989 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 0.92 ' HB3' ' HB2' ' A' ' 86' ' ' ALA . 6.8 tt -163.97 167.95 19.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.114 . . . . 0.0 109.334 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . 0.597 ' N ' HD23 ' A' ' 83' ' ' LEU . . . -37.19 -39.33 0.25 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.145 . . . . 0.0 109.323 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . 0.546 ' H ' HD23 ' A' ' 83' ' ' LEU . 0.0 OUTLIER -157.74 57.81 0.49 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 86' ' ' ALA . . . . . 1.01 ' O ' HD22 ' A' ' 45' ' ' LEU . . . -90.82 -33.32 15.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.154 . . . . 0.0 109.307 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.576 HG21 ' HB2' ' A' ' 77' ' ' LEU . 33.1 m -155.8 171.38 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.293 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . 0.442 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 1.6 mt-30 164.51 112.08 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 110.301 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.886 HD12 ' HB3' ' A' ' 73' ' ' PHE . 90.4 mt -74.57 122.21 27.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 3.1 t-160 -99.13 128.8 45.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.596 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.531 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.6 p90 -80.32 138.0 36.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.12 . . . . 0.0 110.991 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 0.632 HG21 HG23 ' A' ' 48' ' ' THR . 7.7 t -139.02 164.39 25.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.574 1.171 . . . . 0.0 109.285 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . 0.504 ' N ' ' CG1' ' A' ' 92' ' ' VAL . 0.1 OUTLIER -150.12 -46.8 0.13 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 109.328 179.986 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 94' ' ' ASP . . . . . . . . . . . . . 15.2 t70 -167.35 57.64 0.08 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.255 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.42 15.76 8.69 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 0.0 109.319 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -80.74 -44.53 18.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 109.3 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . 0.751 HG23 ' O ' ' A' ' 97' ' ' ILE . 3.2 tt -85.53 49.35 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.319 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -78.79 44.33 0.54 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.327 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 99' ' ' ASN . . . . . 0.415 ' H ' ' C ' ' A' ' 97' ' ' ILE . 45.3 t30 -136.5 -44.24 0.61 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.571 1.169 . . . . 0.0 109.309 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -145.8 162.9 36.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 109.31 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 19.3 ttp . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 111.013 -179.982 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.494 ' O ' ' C ' ' A' ' 7' ' ' GLU . 1.7 ttpm? . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . 0.494 ' C ' ' O ' ' A' ' 6' ' ' LYS . 0.0 OUTLIER 31.53 40.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 110.259 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.463 ' N ' ' O ' ' A' ' 6' ' ' LYS . 22.4 mtt-85 38.63 -148.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 110.312 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.574 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.5 OUTLIER -51.96 -41.96 62.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.518 ' O ' HD13 ' A' ' 14' ' ' ILE . 0.3 OUTLIER -37.84 -62.09 0.58 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.105 . . . . 0.0 110.27 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . 0.462 ' HB2' ' CB ' ' A' ' 7' ' ' GLU . 3.1 t-20 -56.32 -55.46 33.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.413 1.071 . . . . 0.0 109.322 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' ASP . . . . . 0.446 ' C ' ' O ' ' A' ' 11' ' ' ASN . 0.8 OUTLIER -36.97 -48.8 0.79 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.303 179.964 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.574 HD12 ' O ' ' A' ' 9' ' ' LEU . 3.5 mt -62.68 -51.49 71.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 109.304 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.518 HD13 ' O ' ' A' ' 10' ' ' GLU . 1.7 mp -49.97 -59.7 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.477 1.11 . . . . 0.0 109.288 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 5.9 ttp85 -60.68 -15.23 26.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 110.282 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.495 ' CB ' ' O ' ' A' ' 13' ' ' ILE . 6.4 tp -65.93 -66.88 0.49 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.316 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 1.017 HD12 ' CD1' ' A' ' 73' ' ' PHE . 2.1 mm -52.38 -31.55 15.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.261 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 5.1 m-20 -65.32 -52.62 52.73 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 0.0 109.247 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -47.35 -35.3 7.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 110.301 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.679 ' O ' ' HB2' ' A' ' 24' ' ' GLU . 0.4 OUTLIER -77.11 -57.55 3.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 110.391 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.787 HG22 HG13 ' A' ' 25' ' ' ILE . 77.4 t -35.98 -26.78 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 109.326 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.608 ' N ' ' O ' ' A' ' 20' ' ' THR . 33.0 mm -45.52 -94.55 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.173 . . . . 0.0 109.317 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.477 ' N ' HG22 ' A' ' 22' ' ' ILE . 1.2 t-80 -96.55 45.8 1.06 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.598 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.679 ' HB2' ' O ' ' A' ' 20' ' ' THR . 2.3 mp0 -131.53 -64.42 0.8 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.282 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.787 HG13 HG22 ' A' ' 21' ' ' VAL . 2.2 mm -74.65 63.12 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 109.28 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . 0.528 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 2.3 t80 -45.55 99.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 111.017 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.533 ' O ' ' CG ' ' A' ' 28' ' ' GLU . 3.7 m-20 153.79 -16.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.566 1.166 . . . . 0.0 109.307 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.533 ' CG ' ' O ' ' A' ' 27' ' ' ASN . 5.1 pt-20 50.24 32.69 6.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.133 . . . . 0.0 110.279 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.492 HG21 ' O ' ' A' ' 61' ' ' ARG . 1.0 OUTLIER -81.27 -71.48 0.47 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 110.365 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' VAL . . . . . 1.005 ' HA ' HG13 ' A' ' 62' ' ' VAL . 2.5 m -57.2 -12.55 1.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.259 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 0.613 ' O ' ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -65.16 -5.9 7.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . 0.49 HG22 ' O ' ' A' ' 29' ' ' THR . 12.1 t -98.28 -34.26 10.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 110.431 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . 0.548 ' O ' ' HB2' ' A' ' 34' ' ' HIS . . . -53.57 -108.47 0.01 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.487 1.117 . . . . 0.0 110.965 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.613 ' CE1' ' O ' ' A' ' 31' ' ' LYS . 24.5 m170 87.0 108.91 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 0.775 . . . . 0.0 109.57 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.8 HG22 ' H ' ' A' ' 51' ' ' LEU . 42.5 t -60.29 152.66 5.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.09 . . . . 0.0 109.29 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.51 HG23 ' CB ' ' A' ' 52' ' ' ASP . 30.1 p -116.69 -2.7 11.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.116 . . . . 0.0 110.401 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' HIS . . . . . 0.774 ' H ' HG12 ' A' ' 35' ' ' VAL . 0.7 OUTLIER -145.49 -64.07 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.604 -179.966 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.758 HG23 HG11 ' A' ' 35' ' ' VAL . 0.5 OUTLIER 72.03 121.01 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.25 99.38 9.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.285 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.7 mm? -70.34 160.21 32.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 109.329 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . 0.477 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 1.1 m -153.47 125.27 7.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.996 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.477 ' CB ' ' O ' ' A' ' 41' ' ' SER . 0.6 OUTLIER 80.02 -72.05 0.07 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.347 -179.975 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 19.8 p-10 -169.97 -56.89 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 1.2 pp -156.06 19.5 0.37 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.641 HD23 ' O ' ' A' ' 86' ' ' ALA . 4.6 mt -87.95 -60.12 2.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.331 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.415 ' HB2' ' CB ' ' A' ' 41' ' ' SER . 16.5 m-70 -103.22 115.27 30.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.58 1.175 . . . . 0.0 109.619 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' VAL . . . . . 0.456 HG12 HG13 ' A' ' 49' ' ' VAL . 41.6 t -123.47 102.05 10.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.319 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.624 HG23 HG21 ' A' ' 92' ' ' VAL . 23.9 m -79.1 91.84 4.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.411 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.837 HG22 ' O ' ' A' ' 90' ' ' HIS . 24.0 m -90.6 119.7 38.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.115 . . . . 0.0 109.274 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' TYR . . . . . 0.431 ' O ' ' CB ' ' A' ' 51' ' ' LEU . 4.4 m-85 -77.38 -34.2 55.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.53 1.144 . . . . 0.0 110.982 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 1.046 HD13 ' CE1' ' A' ' 66' ' ' PHE . 2.4 mt 82.8 -48.52 0.16 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.295 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . 0.51 ' CB ' HG23 ' A' ' 36' ' ' THR . 7.7 t70 45.59 61.23 2.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 109.289 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.853 ' SG ' HG11 ' A' ' 62' ' ' VAL . 1.8 m -84.94 79.93 9.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.46 1.1 . . . . 0.0 108.306 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . 0.459 ' O ' ' HB2' ' A' ' 55' ' ' ASN . 8.6 m-85 38.95 72.15 0.14 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.477 1.111 . . . . 0.0 111.015 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . 0.459 ' HB2' ' O ' ' A' ' 54' ' ' TYR . 0.7 OUTLIER 70.11 -84.27 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.309 -179.97 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . 0.516 ' CD ' ' O ' ' A' ' 56' ' ' ARG . 0.0 OUTLIER 178.58 35.64 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 0.0 110.27 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 12.3 mt-10 -81.94 -20.9 37.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 110.31 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.579 ' O ' HG23 ' A' ' 62' ' ' VAL . 0.0 OUTLIER -129.69 4.32 5.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.1 . . . . 0.0 110.303 -179.997 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . 0.701 HG13 HG23 ' A' ' 63' ' ' VAL . 0.3 OUTLIER -47.13 -53.13 3.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.131 . . . . 0.0 109.358 179.958 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' ASP . . . . . 0.503 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 12.8 t0 -43.18 -37.09 1.95 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 109.256 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . 0.492 ' O ' HG21 ' A' ' 29' ' ' THR . 7.9 mmm180 -79.94 -48.14 13.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 110.328 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 1.005 HG13 ' HA ' ' A' ' 30' ' ' VAL . 4.8 t -63.51 -67.22 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.259 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 63' ' ' VAL . . . . . 0.701 HG23 HG13 ' A' ' 59' ' ' ILE . 91.0 t -47.96 -46.04 12.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.12 . . . . 0.0 109.341 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -59.2 -38.02 92.6 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.513 1.133 . . . . 0.0 110.961 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . 0.588 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -76.97 -39.91 48.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 0.754 . . . . 0.0 109.331 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 66' ' ' PHE . . . . . 1.046 ' CE1' HD13 ' A' ' 51' ' ' LEU . 2.2 m-85 -56.02 -23.81 35.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.104 . . . . 0.0 110.987 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.1 t30 -61.61 -63.07 1.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 -72.79 -3.45 25.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.271 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . 0.683 ' HB1' ' CZ ' ' A' ' 73' ' ' PHE . . . -80.71 -29.92 36.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.14 . . . . 0.0 109.309 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . 0.497 ' O ' ' CB ' ' A' ' 74' ' ' SER . 6.8 mtpt -40.2 -27.75 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.468 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -67.45 -60.79 5.56 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.488 1.118 . . . . 0.0 110.996 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.637 ' O ' HG23 ' A' ' 76' ' ' VAL . 29.2 m -62.85 -48.09 89.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.507 0.769 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 73' ' ' PHE . . . . . 1.017 ' CD1' HD12 ' A' ' 17' ' ' ILE . 19.2 m-30 -56.79 -59.25 5.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 0.0 111.005 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 70' ' ' LYS . 16.5 t -57.81 -24.47 57.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 110.027 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 75' ' ' ARG . . . . . 0.447 ' HA ' ' HB3' ' A' ' 78' ' ' ALA . 5.1 ttm180 -77.1 -30.0 55.12 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.471 1.107 . . . . 0.0 110.285 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 76' ' ' VAL . . . . . 0.637 HG23 ' O ' ' A' ' 72' ' ' VAL . 72.0 t -57.06 -54.18 33.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.264 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.683 ' H ' HD12 ' A' ' 77' ' ' LEU . 0.4 OUTLIER -70.91 -31.02 67.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.311 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 80' ' ' ASN . . . -57.6 -40.29 78.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.545 1.153 . . . . 0.0 109.327 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . 0.409 ' C ' ' O ' ' A' ' 78' ' ' ALA . 3.3 t-80 -38.79 -30.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.117 . . . . 0.0 109.572 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . 0.449 ' N ' ' O ' ' A' ' 78' ' ' ALA . 25.3 m120 -104.25 -76.88 0.59 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 0.0 109.31 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.671 ' HB3' ' HB1' ' A' ' 86' ' ' ALA . 2.4 mm? -64.07 148.4 49.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.151 . . . . 0.0 109.336 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.486 ' CD2' ' O ' ' A' ' 82' ' ' TYR . 8.6 p90 -139.15 34.16 2.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 110.982 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 0.728 ' HB3' ' HB2' ' A' ' 86' ' ' ALA . 1.2 tt -112.52 159.73 18.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.286 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -45.26 -85.94 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . 0.468 ' N ' HD23 ' A' ' 83' ' ' LEU . 0.1 OUTLIER -83.08 52.18 2.12 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.463 1.102 . . . . 0.0 109.286 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 86' ' ' ALA . . . . . 0.728 ' HB2' ' HB3' ' A' ' 83' ' ' LEU . . . -90.79 -30.77 16.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 109.251 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.547 HG21 ' HB2' ' A' ' 77' ' ' LEU . 2.0 m -150.3 169.47 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.148 . . . . 0.0 109.293 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . 0.523 ' N ' HG23 ' A' ' 87' ' ' VAL . 0.0 OUTLIER 162.54 100.07 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.544 1.152 . . . . 0.0 110.336 179.989 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.848 HD12 ' HB3' ' A' ' 73' ' ' PHE . 58.4 mt -74.44 127.61 36.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.315 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . 0.837 ' O ' HG22 ' A' ' 49' ' ' VAL . 2.5 t-160 -93.34 137.03 33.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.61 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.551 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 0.8 OUTLIER -99.26 133.91 42.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 111.041 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 0.624 HG21 HG23 ' A' ' 48' ' ' THR . 63.3 t -146.48 166.23 7.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.12 . . . . 0.0 109.262 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . 0.502 ' N ' HG12 ' A' ' 92' ' ' VAL . 0.0 OUTLIER -138.6 -46.6 0.5 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.108 . . . . 0.0 109.315 -179.962 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 94' ' ' ASP . . . . . . . . . . . . . 31.6 t70 -171.67 41.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.53 -24.89 67.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 109.246 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . 0.609 ' O ' HG22 ' A' ' 97' ' ' ILE . . . -81.13 12.57 3.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . 0.609 HG22 ' O ' ' A' ' 96' ' ' ALA . 10.0 tp 50.09 45.8 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 109.265 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 21.9 m-20 -83.1 43.06 0.84 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 109.329 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 99' ' ' ASN . . . . . 0.628 ' O ' ' HB3' ' A' ' 100' ' ' ALA . 1.3 t30 -163.13 -43.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.551 1.157 . . . . 0.0 109.306 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . 0.628 ' HB3' ' O ' ' A' ' 99' ' ' ASN . . . 80.37 158.8 0.16 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 109.284 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 48.3 ttm . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.461 1.101 . . . . 0.0 111.008 180.0 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.556 ' O ' ' CB ' ' A' ' 7' ' ' GLU . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . 0.556 ' CB ' ' O ' ' A' ' 6' ' ' LYS . 3.0 tt0 90.22 146.5 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 110.333 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 14.3 ttt85 -77.03 -67.1 0.74 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 110.332 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.468 ' O ' ' N ' ' A' ' 12' ' ' ASP . 0.5 OUTLIER -51.72 -59.76 3.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.138 . . . . 0.0 109.305 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 1.002 ' HA ' HD12 ' A' ' 13' ' ' ILE . 0.1 OUTLIER -43.92 -55.51 4.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 110.294 -179.997 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 23.0 t-20 -57.95 -28.77 64.61 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.471 1.107 . . . . 0.0 109.327 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' ASP . . . . . 0.721 ' O ' HD13 ' A' ' 16' ' ' LEU . 0.3 OUTLIER -69.4 -36.38 76.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.101 . . . . 0.0 109.319 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 1.002 HD12 ' HA ' ' A' ' 10' ' ' GLU . 4.7 mt -71.09 -52.12 29.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.278 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.539 HD11 ' CG1' ' A' ' 38' ' ' VAL . 1.8 mp -57.01 -48.09 82.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 109.316 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 3.9 ttm180 -68.28 -20.86 64.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 110.334 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.721 HD13 ' O ' ' A' ' 12' ' ' ASP . 1.1 tp -62.77 -56.05 21.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 109.277 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.56 HD11 ' HA ' ' A' ' 73' ' ' PHE . 0.8 OUTLIER -57.8 -41.66 80.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 109.286 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . 0.423 ' O ' ' N ' ' A' ' 20' ' ' THR . 1.1 t30 -57.2 -67.74 0.29 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 109.324 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.678 ' HA ' HD12 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -41.41 -27.21 0.08 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 110.28 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.578 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.6 OUTLIER -76.42 -63.84 1.24 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 110.364 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.976 HG13 ' HB ' ' A' ' 25' ' ' ILE . 96.0 t -43.77 -26.2 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.546 1.153 . . . . 0.0 109.298 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.678 HD12 ' HA ' ' A' ' 19' ' ' ARG . 59.2 mt -60.4 -77.81 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.309 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 43.1 m-70 -94.64 37.14 1.14 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 109.584 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 1.042 ' CG ' HG11 ' A' ' 72' ' ' VAL . 13.2 tp10 -141.7 -61.27 0.47 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 110.305 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.976 ' HB ' HG13 ' A' ' 21' ' ' VAL . 0.9 OUTLIER -103.33 34.06 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 109.267 -179.957 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . 0.564 ' O ' ' C ' ' A' ' 27' ' ' ASN . 0.1 OUTLIER -48.7 138.43 10.91 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.5 1.125 . . . . 0.0 111.006 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.564 ' C ' ' O ' ' A' ' 26' ' ' TYR . 24.9 t30 27.62 66.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.331 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.97 ' HB2' HG22 ' A' ' 25' ' ' ILE . 1.8 mm-40 -121.15 -74.57 0.61 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 110.287 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.934 ' O ' HG22 ' A' ' 32' ' ' THR . 0.7 OUTLIER -176.79 -66.1 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.148 . . . . 0.0 110.404 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' VAL . . . . . 0.965 ' HA ' HG13 ' A' ' 62' ' ' VAL . 6.9 m -44.76 -24.56 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 0.623 ' O ' ' CE1' ' A' ' 34' ' ' HIS . 0.1 OUTLIER -61.76 -0.78 0.5 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 109.315 179.984 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . 0.934 HG22 ' O ' ' A' ' 29' ' ' THR . 8.9 t -107.83 -28.01 9.9 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.521 1.138 . . . . 0.0 110.387 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . 0.569 ' O ' ' CD2' ' A' ' 34' ' ' HIS . . . -73.68 -95.18 0.1 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.5 1.125 . . . . 0.0 110.983 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.661 ' O ' HG23 ' A' ' 36' ' ' THR . 30.1 m-70 90.28 135.54 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 0.788 . . . . 0.0 109.58 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.825 HG13 ' H ' ' A' ' 50' ' ' TYR . 99.6 t -59.26 -55.67 22.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.812 HG23 ' C ' ' A' ' 35' ' ' VAL . 1.0 OUTLIER 70.83 -21.28 0.2 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.402 -179.978 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' HIS . . . . . 0.589 ' H ' ' C ' ' A' ' 35' ' ' VAL . 6.2 t-80 -175.97 87.16 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.529 1.143 . . . . 0.0 109.577 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.619 HG23 HG11 ' A' ' 35' ' ' VAL . 0.4 OUTLIER -74.52 143.44 13.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.449 1.093 . . . . 0.0 109.302 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.75 92.98 4.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 0.0 109.292 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.3 mm? -51.39 144.44 10.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.328 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . 0.447 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 2.3 t -154.12 125.06 7.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.009 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.585 ' O ' ' CB ' ' A' ' 43' ' ' ASP . 11.8 t0 77.82 19.41 1.13 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 109.251 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . 0.585 ' CB ' ' O ' ' A' ' 42' ' ' ASP . 13.2 t0 89.55 -33.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.306 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' A' ' 46' ' ' HIS . 0.8 OUTLIER 171.01 -33.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.538 1.149 . . . . 0.0 109.253 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.407 ' C ' ' O ' ' A' ' 44' ' ' LEU . 1.4 mt -39.27 -30.68 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 109.285 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.44 ' N ' ' O ' ' A' ' 44' ' ' LEU . 13.2 m-70 -130.5 97.49 4.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.611 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' VAL . . . . . 0.596 HG12 HG13 ' A' ' 49' ' ' VAL . 2.1 t -97.07 106.73 18.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.108 . . . . 0.0 109.295 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.986 HG23 HG21 ' A' ' 92' ' ' VAL . 18.5 m -79.52 98.11 6.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.364 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.978 HG22 ' O ' ' A' ' 90' ' ' HIS . 16.2 m -87.93 129.18 39.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.316 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' TYR . . . . . 0.825 ' H ' HG13 ' A' ' 35' ' ' VAL . 3.7 m-85 -100.24 65.0 1.21 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 111.038 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.972 HD13 ' CE1' ' A' ' 66' ' ' PHE . 0.8 OUTLIER -37.48 -34.88 0.11 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.315 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . 0.416 ' N ' ' C ' ' A' ' 50' ' ' TYR . 3.4 t0 40.64 60.9 1.78 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.331 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.629 ' SG ' HD12 ' A' ' 59' ' ' ILE . 4.0 p -54.52 -178.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.521 1.138 . . . . 0.0 108.347 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . 0.402 ' C ' ' O ' ' A' ' 53' ' ' CYS . 0.3 OUTLIER -37.42 -52.65 1.14 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 110.986 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 55.1 t-20 -154.95 -56.74 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 109.316 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.46 -37.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 110.316 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 3.6 pt-20 -66.23 -9.19 29.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 110.331 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.402 ' O ' HG23 ' A' ' 62' ' ' VAL . 3.8 tt0 -102.21 -21.1 14.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 110.318 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . 0.789 HG13 HG23 ' A' ' 63' ' ' VAL . 0.2 OUTLIER -47.34 -52.71 4.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.113 . . . . 0.0 109.299 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' ASP . . . . . 0.503 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 1.0 OUTLIER -40.73 -36.1 0.57 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 109.312 179.992 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . 0.5 ' O ' HG21 ' A' ' 29' ' ' THR . 3.8 mtt-85 -79.47 -52.9 7.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 110.325 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 0.965 HG13 ' HA ' ' A' ' 30' ' ' VAL . 3.5 t -61.35 -65.86 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 109.278 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 63' ' ' VAL . . . . . 0.789 HG23 HG13 ' A' ' 59' ' ' ILE . 84.1 t -50.19 -44.15 22.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -62.6 -32.85 84.77 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.504 1.127 . . . . 0.0 110.992 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -77.16 -42.49 37.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 0.787 . . . . 0.0 109.279 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 66' ' ' PHE . . . . . 0.972 ' CE1' HD13 ' A' ' 51' ' ' LEU . 4.5 m-85 -56.15 -26.08 48.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.13 . . . . 0.0 111.0 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 48.6 t-20 -61.73 -55.24 32.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 109.309 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -76.73 -12.07 59.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.553 1.158 . . . . 0.0 110.339 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -104.84 10.39 34.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . 0.42 ' O ' ' OG ' ' A' ' 74' ' ' SER . 0.1 OUTLIER -69.73 -7.45 39.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.436 1.085 . . . . 0.0 109.264 -179.976 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -78.33 -60.58 2.65 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.509 1.13 . . . . 0.0 111.007 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 1.042 HG11 ' CG ' ' A' ' 24' ' ' GLU . 2.3 m -56.42 -59.68 2.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.496 0.762 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 73' ' ' PHE . . . . . 0.59 ' HZ ' HG21 ' A' ' 30' ' ' VAL . 7.5 m-30 -47.69 -52.8 17.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 111.02 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . 0.42 ' OG ' ' O ' ' A' ' 70' ' ' LYS . 89.9 p -58.44 -33.55 69.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.105 . . . . 0.0 109.995 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 75' ' ' ARG . . . . . 0.436 ' HA ' ' HB3' ' A' ' 78' ' ' ALA . 0.2 OUTLIER -61.49 -34.1 74.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.315 -179.981 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 76' ' ' VAL . . . . . 0.703 ' CG1' HD23 ' A' ' 16' ' ' LEU . 66.7 t -49.11 -55.37 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 109.338 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.753 HD11 HG13 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -71.22 -35.74 71.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 0.0 109.245 -179.972 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.436 ' HB3' ' HA ' ' A' ' 75' ' ' ARG . . . -47.62 -45.91 28.1 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.565 1.165 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 20.1 t-80 -47.38 -27.61 1.72 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.58 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -90.12 -62.6 1.43 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 0.0 109.332 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.699 ' HB2' HG11 ' A' ' 87' ' ' VAL . 2.3 mm? -89.82 -104.74 0.09 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.421 ' CD2' ' O ' ' A' ' 81' ' ' LEU . 0.2 OUTLIER 169.18 -59.97 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 111.029 -179.958 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 0.427 HD23 ' H ' ' A' ' 84' ' ' ALA . 0.5 OUTLIER -71.16 152.96 42.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.544 1.152 . . . . 0.0 109.301 -179.992 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . 0.427 ' H ' HD23 ' A' ' 83' ' ' LEU . . . -80.21 -46.06 16.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.261 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . 0.479 ' C ' ' CD ' ' A' ' 85' ' ' LYS . 0.0 OUTLIER -60.63 -23.12 64.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.258 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 86' ' ' ALA . . . . . . . . . . . . . . . -83.5 -19.55 35.55 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.566 1.166 . . . . 0.0 109.281 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.699 HG11 ' HB2' ' A' ' 81' ' ' LEU . 6.2 p -177.14 142.02 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . 0.444 ' HA ' HD13 ' A' ' 77' ' ' LEU . 44.7 tt0 -176.37 151.88 1.03 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 110.29 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.753 HG13 HD11 ' A' ' 77' ' ' LEU . 23.6 mt -79.43 118.25 26.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 109.289 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . 0.978 ' O ' HG22 ' A' ' 49' ' ' VAL . 3.1 t-160 -94.16 131.66 39.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 109.62 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.574 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.1 p90 -83.04 134.68 35.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 110.954 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 0.986 HG21 HG23 ' A' ' 48' ' ' THR . 32.0 t -135.04 157.4 40.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.442 1.088 . . . . 0.0 109.307 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 1.5 pttt -148.98 -47.48 0.14 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 94' ' ' ASP . . . . . 0.474 ' O ' ' HB3' ' A' ' 95' ' ' LYS . 3.5 m-20 -74.69 -17.52 60.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.137 . . . . 0.0 109.27 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.474 ' HB3' ' O ' ' A' ' 94' ' ' ASP . 0.0 OUTLIER 71.77 -52.51 0.69 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.292 179.973 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . 0.468 ' HB1' ' CB ' ' A' ' 101' ' ' MET . . . -159.22 59.15 0.41 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.284 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . 0.581 ' O ' HG22 ' A' ' 97' ' ' ILE . 20.2 mt 63.3 26.52 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.563 1.165 . . . . 0.0 109.296 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 13.0 m-20 48.53 50.28 17.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 2.0 t30 -179.19 -71.94 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.485 1.115 . . . . 0.0 109.3 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -159.29 166.63 30.83 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.132 . . . . 0.0 109.288 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 101' ' ' MET . . . . . 0.468 ' CB ' ' HB1' ' A' ' 96' ' ' ALA . 39.2 ttp . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 111.045 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.5 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 1.9 mtmp? . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . 0.5 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 4.0 mt-10 -167.24 50.19 0.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.44 1.088 . . . . 0.0 110.299 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.0 ttm180 39.14 -148.77 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 110.345 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.624 HD23 ' H ' ' A' ' 10' ' ' GLU . 0.7 OUTLIER -43.06 -45.38 5.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.123 . . . . 0.0 109.332 179.973 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.72 ' HA ' HD12 ' A' ' 13' ' ' ILE . 0.2 OUTLIER -41.06 -67.09 0.27 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 110.278 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 17.0 t-20 -48.17 -31.86 6.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' ASP . . . . . 0.518 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 1.1 t70 -63.96 -49.14 73.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.123 . . . . 0.0 109.305 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.72 HD12 ' HA ' ' A' ' 10' ' ' GLU . 3.1 mt -58.11 -40.42 77.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 109.299 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.781 HD11 HG11 ' A' ' 38' ' ' VAL . 1.7 mp -64.44 -42.58 95.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 109.285 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 53.0 ttt-85 -68.84 -20.99 64.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 110.324 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.402 HD13 ' O ' ' A' ' 12' ' ' ASP . 2.9 mp -66.56 -65.51 0.67 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.728 HD12 ' CD1' ' A' ' 73' ' ' PHE . 2.7 mm -56.07 -25.53 19.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 109.262 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 38.9 t30 -73.79 -37.19 65.04 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.521 1.138 . . . . 0.0 109.28 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.49 ' O ' ' CG1' ' A' ' 22' ' ' ILE . 0.0 OUTLIER -67.2 -23.03 65.7 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 0.0 110.272 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.548 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.3 OUTLIER -74.73 -56.76 4.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 110.438 179.939 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.72 ' O ' ' C ' ' A' ' 22' ' ' ILE . 58.5 t -51.13 -34.3 14.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.72 ' C ' ' O ' ' A' ' 21' ' ' VAL . 2.7 mm 2.73 -73.64 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.281 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.682 ' N ' ' O ' ' A' ' 21' ' ' VAL . 63.9 t60 -140.15 13.8 2.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.585 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -95.03 -160.77 0.81 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 110.306 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.845 ' CD1' ' HB1' ' A' ' 69' ' ' ALA . 1.5 mm 60.54 89.04 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . 0.477 ' C ' ' O ' ' A' ' 25' ' ' ILE . 13.2 m-85 -30.83 123.64 0.2 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.439 1.087 . . . . 0.0 110.988 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.68 ' O ' ' C ' ' A' ' 28' ' ' GLU . 5.3 t30 63.85 35.88 10.73 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.68 ' C ' ' O ' ' A' ' 27' ' ' ASN . 30.9 mt-10 6.42 73.06 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 110.288 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 1.041 ' O ' HG22 ' A' ' 32' ' ' THR . 0.8 OUTLIER -87.97 -65.12 1.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.154 . . . . 0.0 110.426 179.963 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' VAL . . . . . 1.047 ' HA ' HG13 ' A' ' 62' ' ' VAL . 10.8 m -43.87 -25.6 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 109.311 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 0.471 ' HB2' ' CG1' ' A' ' 21' ' ' VAL . 6.1 tptt -45.84 -24.24 0.37 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . 1.041 HG22 ' O ' ' A' ' 29' ' ' THR . 1.7 t -87.24 -38.08 16.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 110.437 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . 0.598 ' CA ' HG11 ' A' ' 62' ' ' VAL . . . -32.37 -90.15 0.01 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.495 1.122 . . . . 0.0 110.966 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.448 ' HB2' ' O ' ' A' ' 33' ' ' GLY . 8.3 m170 70.13 101.27 0.06 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 0.777 . . . . 0.0 109.628 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.659 HG12 ' H ' ' A' ' 37' ' ' HIS . 76.7 t -73.57 152.79 7.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.469 ' CG2' ' HB2' ' A' ' 52' ' ' ASP . 0.1 OUTLIER -127.76 8.29 6.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 110.344 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' HIS . . . . . 0.659 ' H ' HG12 ' A' ' 35' ' ' VAL . 2.4 m-70 -145.0 -81.61 0.16 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.626 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.781 HG11 HD11 ' A' ' 14' ' ' ILE . 0.4 OUTLIER 61.23 138.56 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.312 179.991 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . 0.491 ' CG ' ' HB ' ' A' ' 48' ' ' THR . 1.9 ptmt -130.0 143.57 50.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.551 1.157 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.442 ' CD1' ' HA ' ' A' ' 44' ' ' LEU . 0.4 OUTLIER -109.29 155.94 20.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.297 -179.987 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . 0.417 ' CB ' ' HB2' ' A' ' 46' ' ' HIS . 0.3 OUTLIER -155.76 162.39 40.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 110.059 -179.989 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.579 ' HB3' HD12 ' A' ' 45' ' ' LEU . 3.7 m-20 63.63 -89.98 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.478 1.111 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . 0.413 ' O ' HD12 ' A' ' 44' ' ' LEU . 4.1 m-20 -169.57 59.72 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 109.336 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.442 ' HA ' ' CD1' ' A' ' 40' ' ' LEU . 0.4 OUTLIER 79.84 -1.84 2.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 0.0 109.326 -179.94 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.848 HD23 HG12 ' A' ' 87' ' ' VAL . 7.7 mt -79.39 -32.58 43.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 0.0 109.337 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.572 ' CD2' ' OD2' ' A' ' 42' ' ' ASP . 12.0 m170 -110.49 114.71 28.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.421 1.075 . . . . 0.0 109.658 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 40.6 t -132.98 108.32 12.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.327 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.749 HG23 HG21 ' A' ' 92' ' ' VAL . 1.0 OUTLIER -97.84 106.32 18.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.424 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.718 HG22 ' O ' ' A' ' 90' ' ' HIS . 36.0 m -93.07 116.05 33.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.335 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' TYR . . . . . 0.584 ' CE1' HG22 ' A' ' 48' ' ' THR . 3.9 m-85 -77.59 -33.81 53.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.089 . . . . 0.0 110.969 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.893 HD21 ' CZ ' ' A' ' 66' ' ' PHE . 22.2 mt 62.1 134.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.326 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . 0.484 ' O ' ' C ' ' A' ' 53' ' ' CYS . 1.0 OUTLIER -117.23 -19.33 9.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.132 . . . . 0.0 109.329 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.792 ' CB ' HD12 ' A' ' 59' ' ' ILE . 42.4 t 36.01 -114.71 0.1 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.152 . . . . 0.0 108.317 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . 0.526 ' O ' ' HB2' ' A' ' 55' ' ' ASN . 2.4 m-85 -121.74 66.81 0.9 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.452 1.095 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . 0.526 ' HB2' ' O ' ' A' ' 54' ' ' TYR . 1.2 t-20 81.04 -78.67 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 109.296 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . 0.528 ' CG ' ' O ' ' A' ' 56' ' ' ARG . 0.0 OUTLIER 178.09 57.63 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.125 . . . . 0.0 110.336 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -152.92 13.35 0.52 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 110.299 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.489 ' HB3' ' SG ' ' A' ' 53' ' ' CYS . 1.7 mt-30 -142.08 -27.66 0.63 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 110.298 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . 0.792 HD12 ' CB ' ' A' ' 53' ' ' CYS . 0.2 OUTLIER -40.11 -47.66 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 109.269 179.976 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' ASP . . . . . 0.424 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.9 OUTLIER -37.97 -40.15 0.44 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 109.338 -179.989 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . 0.402 ' O ' HG21 ' A' ' 29' ' ' THR . 5.0 mmm180 -81.15 -40.43 23.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.557 1.161 . . . . 0.0 110.272 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 1.047 HG13 ' HA ' ' A' ' 30' ' ' VAL . 49.3 t -64.32 -63.68 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.162 . . . . 0.0 109.286 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 63' ' ' VAL . . . . . 0.445 ' N ' ' O ' ' A' ' 59' ' ' ILE . 69.9 t -49.56 -45.19 19.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 109.242 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -56.87 -34.57 65.51 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.512 1.133 . . . . 0.0 110.944 -179.938 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . 0.453 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.17 -40.06 46.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 0.779 . . . . 0.0 109.322 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 66' ' ' PHE . . . . . 0.893 ' CZ ' HD21 ' A' ' 51' ' ' LEU . 4.0 m-85 -55.8 -24.28 35.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 111.014 179.958 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.8 t30 -64.5 -56.71 12.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.339 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 3.9 mt-30 -76.59 -26.01 54.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 110.248 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . 0.845 ' HB1' ' CD1' ' A' ' 25' ' ' ILE . . . -77.54 -9.42 58.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 109.313 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.99 -19.75 2.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -68.41 -60.0 5.81 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.469 1.105 . . . . 0.0 110.972 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.538 HG22 ' O ' ' A' ' 69' ' ' ALA . 14.3 m -56.68 -42.91 77.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.493 0.761 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 73' ' ' PHE . . . . . 0.768 ' HB3' HD12 ' A' ' 89' ' ' ILE . 17.7 m-30 -56.32 -58.49 7.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 0.0 110.98 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 12.8 t -53.63 -34.06 57.26 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 0.0 109.959 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 75' ' ' ARG . . . . . 0.636 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 0.7 OUTLIER -61.8 -34.79 76.54 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.145 . . . . 0.0 110.297 -179.941 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 76' ' ' VAL . . . . . 0.413 HG23 ' O ' ' A' ' 72' ' ' VAL . 85.1 t -56.56 -65.53 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 0.0 109.329 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.469 ' HB2' ' CG2' ' A' ' 87' ' ' VAL . 1.0 OUTLIER -56.73 -27.53 59.44 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.344 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.636 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -57.83 -44.1 86.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.327 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -53.63 -20.73 5.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 0.0 109.605 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 10.3 m120 -101.58 -85.51 0.43 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.087 . . . . 0.0 109.316 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.647 ' HB2' HG11 ' A' ' 87' ' ' VAL . 0.2 OUTLIER -77.11 -179.16 5.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.355 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -170.42 101.62 0.26 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.498 1.124 . . . . 0.0 111.01 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 0.709 HD23 ' H ' ' A' ' 85' ' ' LYS . 6.7 tt -147.88 165.63 30.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 0.0 109.295 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . 0.561 ' N ' HD23 ' A' ' 83' ' ' LEU . . . -40.65 -46.66 2.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.279 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . 0.709 ' H ' HD23 ' A' ' 83' ' ' LEU . 0.0 OUTLIER -171.76 60.61 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.448 1.093 . . . . 0.0 109.297 -179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 86' ' ' ALA . . . . . 0.465 ' CB ' ' HB3' ' A' ' 83' ' ' LEU . . . -90.34 -51.01 5.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.323 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.848 HG12 HD23 ' A' ' 45' ' ' LEU . 3.2 m -93.61 134.5 31.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 109.291 -179.942 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 -175.17 121.82 0.21 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.487 1.117 . . . . 0.0 110.33 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.768 HD12 ' HB3' ' A' ' 73' ' ' PHE . 26.9 mt -74.94 135.53 27.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.308 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . 0.718 ' O ' HG22 ' A' ' 49' ' ' VAL . 2.6 t-160 -106.13 140.5 39.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.613 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.599 ' O ' ' CD1' ' A' ' 91' ' ' PHE . 0.8 OUTLIER -90.22 133.72 34.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.557 1.16 . . . . 0.0 111.014 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 0.749 HG21 HG23 ' A' ' 48' ' ' THR . 46.3 t -140.63 156.44 23.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.554 1.158 . . . . 0.0 109.309 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . 0.421 ' HD3' HG11 ' A' ' 63' ' ' VAL . 0.7 OUTLIER -131.77 -56.69 0.99 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 109.297 -179.947 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 94' ' ' ASP . . . . . 0.49 ' O ' ' CB ' ' A' ' 95' ' ' LYS . 15.6 m-20 -141.82 16.06 2.13 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 109.269 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.495 ' O ' ' HB2' ' A' ' 96' ' ' ALA . 0.3 OUTLIER 86.62 -48.66 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 -180.0 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . 0.537 ' O ' HG22 ' A' ' 97' ' ' ILE . . . 176.04 59.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . 0.694 HG23 ' O ' ' A' ' 97' ' ' ILE . 0.0 OUTLIER 56.65 22.63 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.341 -179.963 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 87.3 m-20 -62.16 -13.17 24.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.33 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 23.5 t-20 -73.71 -41.89 61.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 109.29 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . 0.406 ' O ' ' O ' ' A' ' 97' ' ' ILE . . . -165.36 166.66 18.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 109.297 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 101' ' ' MET . . . . . 0.412 ' CG ' HG21 ' A' ' 97' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 111.046 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.432 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . 0.432 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 8.5 mt-10 -168.04 -72.43 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.297 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 22.6 mtp180 59.29 -173.92 0.1 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.155 . . . . 0.0 110.295 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 1.016 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.3 OUTLIER -48.86 -29.95 5.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.15 . . . . 0.0 109.298 179.959 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.441 ' O ' HD13 ' A' ' 14' ' ' ILE . 0.0 OUTLIER -48.88 -62.49 1.49 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 110.306 -179.948 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 21.0 t-20 -57.64 -32.38 67.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.312 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -58.92 -52.72 64.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.256 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 1.016 HD12 ' O ' ' A' ' 9' ' ' LEU . 2.9 mp -56.63 -52.84 48.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.295 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.441 HD13 ' O ' ' A' ' 10' ' ' GLU . 1.7 mp -49.91 -46.68 23.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.326 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 5.2 ttm-85 -65.87 -22.81 66.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.452 1.095 . . . . 0.0 110.254 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.653 HD23 HG12 ' A' ' 76' ' ' VAL . 4.1 tp -63.22 -63.57 1.16 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.313 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.906 HD12 ' CD1' ' A' ' 73' ' ' PHE . 2.5 mm -51.67 -33.74 15.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.318 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 19.2 t-20 -65.85 -43.46 88.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 0.0 109.287 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.68 -40.21 62.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.43 1.081 . . . . 0.0 110.291 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -77.37 -35.17 54.76 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 110.393 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.777 HG23 ' O ' ' A' ' 17' ' ' ILE . 90.1 t -71.76 -4.87 5.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 109.267 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.526 ' HA ' HD13 ' A' ' 22' ' ' ILE . 5.5 mm -46.83 -53.47 3.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.417 ' CG ' ' O ' ' A' ' 22' ' ' ILE . 70.8 m-70 -160.32 29.84 0.17 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.15 . . . . 0.0 109.625 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.604 ' O ' HG11 ' A' ' 72' ' ' VAL . 0.1 OUTLIER -125.28 47.86 2.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 110.277 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.825 ' CD1' ' HB1' ' A' ' 69' ' ' ALA . 11.1 mm -140.89 41.37 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 109.315 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 7.8 m-85 54.12 -86.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.156 . . . . 0.0 111.023 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.473 ' N ' ' O ' ' A' ' 25' ' ' ILE . 16.9 t-20 -117.45 114.66 23.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.421 ' C ' ' O ' ' A' ' 27' ' ' ASN . 0.4 OUTLIER -37.23 107.78 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 110.295 -179.99 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.576 ' O ' HG22 ' A' ' 32' ' ' THR . 0.9 OUTLIER -146.62 -68.26 0.27 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 110.375 179.986 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' VAL . . . . . 1.073 ' HA ' HG13 ' A' ' 62' ' ' VAL . 2.2 m -56.24 -15.06 2.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 0.66 ' HA ' HG11 ' A' ' 21' ' ' VAL . 0.0 OUTLIER -45.57 -25.65 0.48 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 0.0 109.297 179.972 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . 0.576 HG22 ' O ' ' A' ' 29' ' ' THR . 4.9 t -77.71 -39.95 42.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 110.402 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . 0.486 ' N ' ' O ' ' A' ' 30' ' ' VAL . . . -36.39 131.71 0.88 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.512 1.133 . . . . 0.0 111.018 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.441 ' O ' ' N ' ' A' ' 36' ' ' THR . 0.2 OUTLIER -127.86 -6.51 5.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 0.77 . . . . 0.0 109.585 -179.969 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 1.093 HG11 HG23 ' A' ' 38' ' ' VAL . 5.8 t 69.07 -59.22 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 0.0 109.269 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 1.081 HG22 ' O ' ' A' ' 35' ' ' VAL . 2.8 t 69.68 -40.98 0.47 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.378 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' HIS . . . . . 0.629 ' HB3' ' CD1' ' A' ' 50' ' ' TYR . 3.3 t60 -92.23 -79.26 0.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.628 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 1.093 HG23 HG11 ' A' ' 35' ' ' VAL . 0.5 OUTLIER 56.59 109.55 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 109.336 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . 0.401 ' HE3' ' C ' ' A' ' 40' ' ' LEU . 0.0 OUTLIER -113.32 101.16 9.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.341 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.448 HD11 ' HA ' ' A' ' 43' ' ' ASP . 1.8 tm? -65.45 94.57 0.18 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . 0.441 ' O ' ' HB2' ' A' ' 42' ' ' ASP . 5.1 t -87.19 133.05 33.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 110.067 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.558 ' HB3' HD12 ' A' ' 45' ' ' LEU . 0.8 OUTLIER 65.96 -90.32 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 -179.978 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . 0.768 ' O ' HD12 ' A' ' 44' ' ' LEU . 15.1 t0 -169.1 60.78 0.05 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.53 1.143 . . . . 0.0 109.263 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.768 HD12 ' O ' ' A' ' 43' ' ' ASP . 0.3 OUTLIER 86.07 -9.38 0.74 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.559 1.162 . . . . 0.0 109.276 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.601 ' CD2' ' HB1' ' A' ' 86' ' ' ALA . 9.5 mt -61.52 -39.23 90.25 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.265 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 7.2 m-70 -138.95 98.66 3.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 109.562 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' VAL . . . . . 0.595 HG12 HG13 ' A' ' 49' ' ' VAL . 2.7 t -93.45 96.04 5.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.285 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.686 ' CG2' HG21 ' A' ' 92' ' ' VAL . 97.2 m -79.32 95.42 5.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 110.39 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.641 ' HB ' HG13 ' A' ' 35' ' ' VAL . 3.0 m -93.1 120.99 43.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' TYR . . . . . 0.629 ' CD1' ' HB3' ' A' ' 37' ' ' HIS . 5.1 m-85 -84.48 -1.67 56.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 110.978 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.916 HD11 ' CD1' ' A' ' 66' ' ' PHE . 2.9 mt 54.02 -90.09 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . 0.503 ' O ' ' C ' ' A' ' 53' ' ' CYS . 7.7 t0 74.35 2.64 4.17 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.298 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.633 ' SG ' HD12 ' A' ' 59' ' ' ILE . 24.3 p 34.21 -145.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.128 . . . . 0.0 108.28 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -89.84 -40.53 12.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 111.008 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -132.35 -79.14 0.5 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.276 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 178.87 -35.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.137 . . . . 0.0 110.308 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -72.87 -1.82 18.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.259 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.484 ' O ' HG23 ' A' ' 62' ' ' VAL . 31.4 tt0 -104.79 -21.7 13.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.286 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . 0.757 HG13 HG23 ' A' ' 63' ' ' VAL . 0.2 OUTLIER -50.16 -53.26 12.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.302 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' ASP . . . . . 0.505 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.8 OUTLIER -40.02 -38.33 0.7 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.334 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 17.9 mmt180 -77.11 -49.91 14.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 110.279 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 1.073 HG13 ' HA ' ' A' ' 30' ' ' VAL . 5.9 t -64.66 -66.48 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 63' ' ' VAL . . . . . 0.89 HG13 ' HE2' ' A' ' 93' ' ' LYS . 91.0 t -42.31 -45.95 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 109.291 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -57.1 -38.21 84.41 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.51 1.131 . . . . 0.0 111.007 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . 0.602 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.1 -41.34 42.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.476 0.751 . . . . 0.0 109.315 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 66' ' ' PHE . . . . . 0.916 ' CD1' HD11 ' A' ' 51' ' ' LEU . 2.8 m-85 -56.06 -22.27 26.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 0.0 111.013 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -77.9 43.29 0.42 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.252 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . 0.477 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 11.0 pt20 176.5 -27.89 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.355 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . 0.825 ' HB1' ' CD1' ' A' ' 25' ' ' ILE . . . -76.05 -26.01 56.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.434 1.084 . . . . 0.0 109.254 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 22.7 ttpt -40.93 -28.22 0.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.1 . . . . 0.0 109.318 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.448 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -61.59 -60.11 8.71 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.548 1.155 . . . . 0.0 111.035 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.725 HG22 ' O ' ' A' ' 69' ' ' ALA . 26.0 m -56.79 -37.8 55.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.545 0.791 . . . . 0.0 109.297 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 73' ' ' PHE . . . . . 0.906 ' CD1' HD12 ' A' ' 17' ' ' ILE . 19.4 m-30 -60.95 -48.88 79.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 111.023 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 9.7 t -61.24 -29.62 69.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.998 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 75' ' ' ARG . . . . . 0.656 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 4.3 ttp180 -70.99 -36.41 72.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 110.248 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 76' ' ' VAL . . . . . 0.653 HG12 HD23 ' A' ' 16' ' ' LEU . 58.1 t -48.88 -63.13 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.505 1.128 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.751 HD11 HG13 ' A' ' 89' ' ' ILE . 1.0 OUTLIER -59.72 -30.39 68.78 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.132 . . . . 0.0 109.317 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.656 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -56.83 -48.28 78.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 2.5 t60 -42.15 -31.4 0.37 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.587 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 53.3 m-20 -98.51 -86.72 0.35 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.157 . . . . 0.0 109.295 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -100.01 140.3 34.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 109.322 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.683 ' O ' HD23 ' A' ' 83' ' ' LEU . 16.5 t80 -156.45 -84.37 0.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 111.016 -179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 0.683 HD23 ' O ' ' A' ' 82' ' ' TYR . 0.0 OUTLIER 70.56 -56.24 0.61 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.125 . . . . 0.0 109.31 -179.995 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . 0.526 ' N ' ' HG ' ' A' ' 83' ' ' LEU . . . -164.12 -40.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . 0.695 ' O ' ' HB3' ' A' ' 86' ' ' ALA . 0.0 OUTLIER -151.77 -129.72 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.311 180.0 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 86' ' ' ALA . . . . . 0.695 ' HB3' ' O ' ' A' ' 85' ' ' LYS . . . 84.61 -47.92 0.1 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 0.0 109.353 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.48 HG12 ' O ' ' A' ' 44' ' ' LEU . 22.3 m -118.61 165.95 13.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.533 1.146 . . . . 0.0 109.267 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . 0.456 ' O ' ' HB ' ' A' ' 89' ' ' ILE . 53.9 tt0 175.31 -26.88 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 110.302 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.751 HG13 HD11 ' A' ' 77' ' ' LEU . 0.7 OUTLIER 74.88 138.87 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.5 1.125 . . . . 0.0 109.339 -179.969 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . 0.59 ' CD2' ' O ' ' A' ' 91' ' ' PHE . 49.4 t60 -135.32 152.92 51.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.087 . . . . 0.0 109.627 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.59 ' O ' ' CD2' ' A' ' 90' ' ' HIS . 7.1 p90 -108.75 162.9 13.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 110.973 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 0.686 HG21 ' CG2' ' A' ' 48' ' ' THR . 13.5 t -140.75 8.9 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 109.344 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . 0.89 ' HE2' HG13 ' A' ' 63' ' ' VAL . 0.0 OUTLIER -62.13 -13.23 24.82 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 94' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -116.5 -36.97 3.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.434 1.084 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 7.5 tptt -60.33 -23.66 64.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.331 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . 0.674 ' O ' HG22 ' A' ' 97' ' ' ILE . . . -80.42 0.14 34.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.278 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . 0.674 HG22 ' O ' ' A' ' 96' ' ' ALA . 0.0 OUTLIER 86.83 2.23 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.322 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 5.0 t70 74.39 38.29 0.53 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.507 1.13 . . . . 0.0 109.244 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 11.5 m-20 41.43 62.09 1.62 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 179.925 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -158.97 -146.79 0.15 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 109.277 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.566 1.166 . . . . 0.0 111.005 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.469 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . 0.469 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 3.3 mt-10 -170.84 72.96 0.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 110.299 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.0 ptt180 -57.65 -99.28 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 0.0 110.305 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.995 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.4 OUTLIER -43.95 -44.4 7.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.117 . . . . 0.0 109.26 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.447 ' H ' HD23 ' A' ' 9' ' ' LEU . 1.4 mm-40 -44.89 -66.25 0.42 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.28 -179.95 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 12.6 t-20 -53.37 -21.42 5.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.346 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' ASP . . . . . 0.534 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 0.5 OUTLIER -73.32 -45.84 52.97 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 1.098 . . . . 0.0 109.294 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.995 HD12 ' O ' ' A' ' 9' ' ' LEU . 3.8 mp -70.03 -41.11 79.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.334 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 2.1 mp -63.38 -54.36 33.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.343 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -66.72 -14.16 62.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.285 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 1.07 HD22 HG13 ' A' ' 76' ' ' VAL . 1.9 mt -67.12 -69.02 0.33 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.323 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.644 HD11 ' HA ' ' A' ' 73' ' ' PHE . 0.6 OUTLIER -54.7 -28.17 19.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.452 1.095 . . . . 0.0 109.293 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . 0.896 ' O ' HG23 ' A' ' 22' ' ' ILE . 1.7 t30 -68.01 -69.16 0.34 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 109.278 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.416 ' O ' HG13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -42.16 -25.16 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 110.324 -179.964 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.561 ' O ' ' CB ' ' A' ' 24' ' ' GLU . 0.5 OUTLIER -74.28 -46.4 41.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 110.369 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.698 HG22 HG13 ' A' ' 25' ' ' ILE . 59.0 t -72.0 -27.11 26.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.317 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.896 HG23 ' O ' ' A' ' 18' ' ' ASN . 0.3 OUTLIER -79.48 -42.31 22.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.45 1.094 . . . . 0.0 109.308 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.463 ' CD2' ' O ' ' A' ' 23' ' ' HIS . 0.3 OUTLIER -94.6 0.4 55.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 109.594 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.581 ' O ' ' O ' ' A' ' 21' ' ' VAL . 0.9 OUTLIER -153.15 -167.74 2.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 0.0 110.246 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.766 HG21 HG22 ' A' ' 30' ' ' VAL . 7.0 mm 65.61 6.33 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.545 1.153 . . . . 0.0 109.287 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . 0.491 ' C ' ' O ' ' A' ' 25' ' ' ILE . 30.4 m-85 30.43 53.27 0.14 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 0.0 110.987 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.425 ' C ' ' O ' ' A' ' 26' ' ' TYR . 12.1 t-20 37.82 49.61 1.14 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.128 . . . . 0.0 109.309 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.516 ' N ' ' O ' ' A' ' 25' ' ' ILE . 2.3 tt0 -59.99 -73.11 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 110.313 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.989 ' O ' HG22 ' A' ' 32' ' ' THR . 0.4 OUTLIER -166.88 -44.13 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.388 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' VAL . . . . . 0.982 ' HA ' HG13 ' A' ' 62' ' ' VAL . 4.8 m -42.01 -26.24 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.327 179.938 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 0.465 ' N ' ' C ' ' A' ' 29' ' ' THR . 13.1 ttpp -53.37 -18.46 2.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . 0.989 HG22 ' O ' ' A' ' 29' ' ' THR . 4.2 t -85.46 -34.46 21.63 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.496 1.123 . . . . 0.0 110.386 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . 0.501 ' C ' ' O ' ' A' ' 32' ' ' THR . . . -29.56 -80.64 0.01 OUTLIER Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.491 1.119 . . . . 0.0 111.062 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.499 ' CB ' ' O ' ' A' ' 33' ' ' GLY . 6.1 t-160 87.76 -31.89 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 0.773 . . . . 0.0 109.602 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 1.026 HG11 HG23 ' A' ' 38' ' ' VAL . 43.9 t 67.81 -60.06 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.44 1.088 . . . . 0.0 109.295 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.962 HG22 ' O ' ' A' ' 35' ' ' VAL . 4.8 t 59.85 25.16 14.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 110.38 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' HIS . . . . . 0.453 ' O ' ' O ' ' A' ' 38' ' ' VAL . 0.0 OUTLIER -155.4 -85.9 0.05 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.559 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 1.026 HG23 HG11 ' A' ' 35' ' ' VAL . 1.2 t 60.09 131.92 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.52 1.138 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -147.0 98.96 3.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.764 ' HG ' HG23 ' A' ' 47' ' ' VAL . 0.0 OUTLIER -85.63 133.51 34.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.135 . . . . 0.0 109.34 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . 0.441 ' O ' ' HB2' ' A' ' 42' ' ' ASP . 1.2 p -151.02 179.76 7.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.997 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.605 ' O ' HD12 ' A' ' 45' ' ' LEU . 10.5 m-20 63.47 30.32 15.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . 0.446 ' O ' ' C ' ' A' ' 44' ' ' LEU . 1.5 m-20 61.98 73.51 0.47 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 109.288 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.478 ' HA ' ' CD1' ' A' ' 40' ' ' LEU . 2.2 pp 37.15 51.28 1.04 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.647 HD23 ' O ' ' A' ' 86' ' ' ALA . 16.5 mt -109.01 -33.07 7.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.292 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.46 ' CD2' ' HB3' ' A' ' 45' ' ' LEU . 4.3 m-70 -152.65 119.36 5.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 109.619 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' VAL . . . . . 0.829 HG13 HG13 ' A' ' 49' ' ' VAL . 0.4 OUTLIER -99.25 115.96 41.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.809 ' CG2' HG21 ' A' ' 92' ' ' VAL . 7.8 m -78.99 92.27 4.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 110.382 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.829 HG13 HG13 ' A' ' 47' ' ' VAL . 28.4 m -87.53 120.79 37.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.544 1.153 . . . . 0.0 109.292 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' TYR . . . . . 0.635 ' H ' HG13 ' A' ' 35' ' ' VAL . 6.4 m-85 -99.28 65.35 1.41 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 110.999 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.755 HD12 ' CE1' ' A' ' 91' ' ' PHE . 71.7 mt -37.41 122.76 0.93 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.412 1.07 . . . . 0.0 109.276 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . 0.582 ' O ' ' C ' ' A' ' 53' ' ' CYS . 34.1 t70 -120.81 -4.36 9.68 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.51 1.131 . . . . 0.0 109.275 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.987 ' HB3' HG21 ' A' ' 62' ' ' VAL . 12.8 p 26.38 -133.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 108.315 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . 0.562 ' O ' ' CB ' ' A' ' 55' ' ' ASN . 2.3 m-85 -88.62 43.8 1.16 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.436 1.085 . . . . 0.0 110.991 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . 0.562 ' CB ' ' O ' ' A' ' 54' ' ' TYR . 9.6 t-20 87.18 39.06 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 109.325 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . 0.441 ' HA ' ' HB ' ' A' ' 59' ' ' ILE . 0.0 OUTLIER 66.42 6.1 4.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 110.356 -179.944 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 19.2 mt-10 -82.28 -19.03 40.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.127 . . . . 0.0 110.263 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.769 ' O ' HG23 ' A' ' 62' ' ' VAL . 1.6 tt0 -121.07 6.18 10.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 110.333 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . 0.714 HG13 HG23 ' A' ' 63' ' ' VAL . 1.3 tp -54.1 -53.06 31.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.508 1.13 . . . . 0.0 109.325 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' ASP . . . . . 0.517 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.2 OUTLIER -39.4 -38.71 0.58 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.259 -179.969 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . 0.48 ' C ' HG21 ' A' ' 29' ' ' THR . 1.2 mmt180 -80.7 -43.03 20.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 110.345 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 0.987 HG21 ' HB3' ' A' ' 53' ' ' CYS . 15.8 t -63.63 -62.18 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.279 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 63' ' ' VAL . . . . . 0.81 HG13 ' CZ ' ' A' ' 91' ' ' PHE . 63.0 t -49.13 -45.1 17.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.547 1.154 . . . . 0.0 109.3 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -62.05 -32.79 83.51 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.519 1.137 . . . . 0.0 111.019 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . 0.469 ' O ' ' CG ' ' A' ' 68' ' ' GLN . . . -77.13 -42.58 37.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 0.752 . . . . 0.0 109.329 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 66' ' ' PHE . . . . . 0.743 ' CZ ' HD21 ' A' ' 51' ' ' LEU . 4.4 m-85 -58.75 -21.57 55.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 110.977 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -77.05 42.69 0.33 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.313 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . 0.469 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 4.9 pt20 179.06 -30.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.498 1.124 . . . . 0.0 110.275 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . 0.731 ' HB1' ' CD1' ' A' ' 25' ' ' ILE . . . -76.31 -19.05 58.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.267 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . 0.482 ' HA ' ' CD2' ' A' ' 73' ' ' PHE . 2.9 ttmt -48.45 -21.56 0.57 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.433 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -58.78 -48.69 83.89 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.488 1.117 . . . . 0.0 110.964 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.684 ' O ' HG23 ' A' ' 76' ' ' VAL . 4.6 m -76.29 -40.23 35.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.49 0.759 . . . . 0.0 109.336 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 73' ' ' PHE . . . . . 0.644 ' HA ' HD11 ' A' ' 17' ' ' ILE . 13.6 m-30 -55.72 -44.27 77.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 111.004 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 34.1 m -72.92 -29.68 63.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 110.021 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 75' ' ' ARG . . . . . 0.507 ' HA ' ' HB3' ' A' ' 78' ' ' ALA . 0.0 OUTLIER -70.78 -32.75 69.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.09 . . . . 0.0 110.304 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 76' ' ' VAL . . . . . 1.07 HG13 HD22 ' A' ' 16' ' ' LEU . 79.2 t -48.74 -60.14 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.872 HD11 HG13 ' A' ' 89' ' ' ILE . 0.5 OUTLIER -70.72 -32.95 70.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.507 ' HB3' ' HA ' ' A' ' 75' ' ' ARG . . . -45.63 -42.68 11.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . 0.408 ' C ' ' O ' ' A' ' 78' ' ' ALA . 0.1 OUTLIER -39.09 -30.41 0.05 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.117 . . . . 0.0 109.577 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . 0.448 ' N ' ' O ' ' A' ' 78' ' ' ALA . 6.8 m120 -106.23 -74.67 0.65 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.556 HD12 ' HB1' ' A' ' 86' ' ' ALA . 0.8 OUTLIER -64.94 -166.2 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.322 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.511 ' O ' ' CB ' ' A' ' 83' ' ' LEU . 25.3 t80 -166.34 166.47 16.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 110.994 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 0.661 ' O ' ' HB2' ' A' ' 84' ' ' ALA . 5.6 tt 88.1 -83.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . 0.661 ' HB2' ' O ' ' A' ' 83' ' ' LEU . . . 164.85 -58.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 4.3 mmtp -53.21 -28.22 25.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.089 . . . . 0.0 109.287 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 86' ' ' ALA . . . . . 0.733 ' C ' HG12 ' A' ' 87' ' ' VAL . . . -64.35 -15.95 61.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.311 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.856 ' CG2' HD13 ' A' ' 77' ' ' LEU . 0.8 OUTLIER 162.66 127.78 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -180.0 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . 0.467 ' O ' ' O ' ' A' ' 89' ' ' ILE . 1.3 pt20 -147.89 15.84 1.08 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.296 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.872 HG13 HD11 ' A' ' 77' ' ' LEU . 7.7 mt 59.37 143.69 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.485 1.115 . . . . 0.0 109.261 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . 0.763 ' O ' HG22 ' A' ' 49' ' ' VAL . 3.9 t-160 -104.83 126.91 52.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.596 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.81 ' CZ ' HG13 ' A' ' 63' ' ' VAL . 1.2 t80 -97.79 121.03 39.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.553 1.158 . . . . 0.0 110.95 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 0.809 HG21 ' CG2' ' A' ' 48' ' ' THR . 5.2 t -120.99 154.08 24.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.576 1.172 . . . . 0.0 109.287 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -155.42 -45.49 0.08 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 94' ' ' ASP . . . . . . . . . . . . . 65.9 m-20 -155.65 48.09 0.51 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.569 1.168 . . . . 0.0 109.253 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.545 ' HG2' HG13 ' A' ' 92' ' ' VAL . 0.2 OUTLIER -86.95 47.81 1.55 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 109.325 179.942 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -160.54 -73.7 0.07 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . 0.418 HD12 ' HA ' ' A' ' 97' ' ' ILE . 3.5 tp -174.07 37.66 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.302 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . 0.401 ' O ' ' C ' ' A' ' 99' ' ' ASN . 19.7 t0 45.46 27.29 0.37 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.565 1.166 . . . . 0.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 99' ' ' ASN . . . . . 0.403 ' N ' ' C ' ' A' ' 97' ' ' ILE . 1.9 t-20 40.59 56.19 2.81 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.497 1.123 . . . . 0.0 109.302 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . 0.554 ' O ' ' CB ' ' A' ' 101' ' ' MET . . . -145.23 -71.38 0.26 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 109.326 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 101' ' ' MET . . . . . 0.554 ' CB ' ' O ' ' A' ' 100' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.455 1.097 . . . . 0.0 111.018 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.268 -0.642 . . . . 0.0 109.268 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . 0.499 ' CG ' ' N ' ' A' ' 8' ' ' ARG . 1.1 tt0 -169.77 -74.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.575 1.172 . . . . 0.0 110.268 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.499 ' N ' ' CG ' ' A' ' 7' ' ' GLU . 8.5 ptt180 41.76 -170.78 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 110.292 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.931 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.5 OUTLIER -43.91 -39.13 3.78 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 1.141 . . . . 0.0 109.274 -179.947 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.437 ' O ' HD13 ' A' ' 14' ' ' ILE . 9.8 tt0 -40.17 -71.17 0.09 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.0 110.291 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . 0.457 ' CB ' ' HG3' ' A' ' 7' ' ' GLU . 1.6 t-20 -48.14 -38.14 17.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.424 1.077 . . . . 0.0 109.285 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' ASP . . . . . 0.46 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 2.4 t70 -53.95 -63.9 1.0 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.275 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.931 HD12 ' O ' ' A' ' 9' ' ' LEU . 3.3 mp -46.38 -37.69 3.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.318 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.437 HD13 ' O ' ' A' ' 10' ' ' GLU . 1.5 mp -63.82 -40.1 87.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 109.255 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.438 ' N ' ' O ' ' A' ' 12' ' ' ASP . 0.5 OUTLIER -69.14 -23.3 63.94 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.523 1.14 . . . . 0.0 110.299 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.483 HD12 ' CG1' ' A' ' 76' ' ' VAL . 1.1 mm? -66.46 -69.64 0.29 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 109.267 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.594 HD11 ' HA ' ' A' ' 73' ' ' PHE . 3.5 mm -55.26 -21.86 9.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.297 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -74.35 -45.22 48.52 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.445 1.09 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.57 -27.79 58.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.284 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.655 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.6 OUTLIER -72.31 -65.59 0.76 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 110.428 179.968 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.655 ' N ' HG22 ' A' ' 20' ' ' THR . 11.2 t -54.68 -20.53 5.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.266 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.526 ' HA ' HD13 ' A' ' 22' ' ' ILE . 0.4 OUTLIER -54.79 -40.44 52.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 109.322 179.97 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 26.7 t60 -141.42 30.76 1.72 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.549 1.155 . . . . 0.0 109.569 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.847 ' HG2' HG11 ' A' ' 72' ' ' VAL . 0.3 OUTLIER -145.95 179.27 7.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 110.256 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.705 HD11 HG21 ' A' ' 72' ' ' VAL . 16.7 mm 68.51 8.43 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.44 1.088 . . . . 0.0 109.261 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER 43.54 42.27 3.9 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.483 1.114 . . . . 0.0 111.026 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 13.2 t-20 41.58 42.47 2.01 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -54.24 -73.22 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.118 . . . . 0.0 110.295 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.949 ' O ' HG22 ' A' ' 32' ' ' THR . 0.4 OUTLIER -158.16 -46.04 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.389 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' VAL . . . . . 1.023 ' HA ' HG13 ' A' ' 62' ' ' VAL . 5.9 m -39.1 -28.25 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 109.287 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 0.487 ' N ' ' O ' ' A' ' 29' ' ' THR . 0.9 OUTLIER -45.7 -25.28 0.46 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 109.28 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . 0.949 HG22 ' O ' ' A' ' 29' ' ' THR . 3.2 t -89.77 -33.62 16.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.417 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . 0.6 ' HA3' HG11 ' A' ' 62' ' ' VAL . . . -48.31 150.55 3.19 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.514 1.134 . . . . 0.0 111.002 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.436 ' O ' ' C ' ' A' ' 35' ' ' VAL . 1.5 m-70 -162.41 91.31 0.76 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 0.783 . . . . 0.0 109.59 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.877 ' O ' HG22 ' A' ' 36' ' ' THR . 5.6 t -36.78 -62.52 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.294 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.877 HG22 ' O ' ' A' ' 35' ' ' VAL . 0.8 OUTLIER 75.51 -3.22 2.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.102 . . . . 0.0 110.366 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' HIS . . . . . 0.68 ' CE1' HG22 ' A' ' 36' ' ' THR . 0.0 OUTLIER -145.37 -88.06 0.11 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.614 179.951 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.693 HG23 HG11 ' A' ' 35' ' ' VAL . 0.4 OUTLIER 74.66 150.48 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.268 179.956 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . 0.444 ' O ' ' CE ' ' A' ' 39' ' ' LYS . 3.0 ttpt -129.19 102.4 6.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.5 HD21 ' HA ' ' A' ' 44' ' ' LEU . 1.0 OUTLIER -74.52 142.53 44.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.138 . . . . 0.0 109.297 179.971 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . 0.443 ' N ' HD13 ' A' ' 40' ' ' LEU . 40.2 t -163.82 145.13 8.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 110.009 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.49 ' HB2' ' CB ' ' A' ' 45' ' ' LEU . 0.7 OUTLIER 71.46 5.13 5.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.322 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . 0.571 ' O ' HD12 ' A' ' 44' ' ' LEU . 8.4 t70 73.57 62.11 0.09 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 0.0 109.326 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.571 HD12 ' O ' ' A' ' 43' ' ' ASP . 0.4 OUTLIER 86.9 -40.59 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.089 . . . . 0.0 109.319 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.508 HD23 ' O ' ' A' ' 86' ' ' ALA . 0.6 OUTLIER -36.94 -33.37 0.05 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 109.293 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.46 ' N ' ' O ' ' A' ' 44' ' ' LEU . 7.9 m-70 -130.57 112.63 13.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 109.632 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' VAL . . . . . 0.744 HG12 HG13 ' A' ' 49' ' ' VAL . 75.8 t -116.71 92.71 2.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 1.106 HG23 HG21 ' A' ' 92' ' ' VAL . 3.5 m -79.1 91.64 4.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.117 . . . . 0.0 110.423 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.799 HG22 ' O ' ' A' ' 90' ' ' HIS . 34.4 m -90.49 102.71 13.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' TYR . . . . . 0.619 ' HB2' ' CD2' ' A' ' 37' ' ' HIS . 58.4 m-85 -69.86 -29.75 67.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.125 . . . . 0.0 110.956 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.698 HD11 ' CZ ' ' A' ' 66' ' ' PHE . 19.2 mt 54.77 101.92 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 109.322 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . 0.568 ' O ' ' C ' ' A' ' 53' ' ' CYS . 27.4 t70 -104.84 1.19 28.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 109.307 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.867 ' HB2' HD12 ' A' ' 59' ' ' ILE . 3.8 t 29.29 -138.58 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.109 . . . . 0.0 108.291 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -72.6 -41.2 65.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 110.98 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 21.8 m120 -155.03 -66.06 0.13 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.341 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 179.0 -34.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.536 1.148 . . . . 0.0 110.281 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 7.6 pt-20 -61.68 -11.63 12.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 110.304 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.962 ' O ' HG23 ' A' ' 62' ' ' VAL . 2.1 tm0? -107.45 -15.2 14.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.539 1.149 . . . . 0.0 110.27 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . 0.867 HD12 ' HB2' ' A' ' 53' ' ' CYS . 0.9 OUTLIER -59.81 -53.69 44.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.558 1.161 . . . . 0.0 109.329 -179.983 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' ASP . . . . . 0.484 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 32.8 t70 -40.95 -38.22 0.93 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . 0.405 ' C ' HG21 ' A' ' 29' ' ' THR . 11.3 mtp180 -79.75 -40.13 29.49 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.344 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 1.023 HG13 ' HA ' ' A' ' 30' ' ' VAL . 20.5 t -65.1 -64.52 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.248 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 63' ' ' VAL . . . . . . . . . . . . . 85.3 t -48.1 -45.24 12.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.279 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -59.42 -34.79 82.5 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.488 1.118 . . . . 0.0 111.015 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . 0.408 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.17 -40.15 46.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 0.773 . . . . 0.0 109.315 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 66' ' ' PHE . . . . . 0.698 ' CZ ' HD11 ' A' ' 51' ' ' LEU . 3.5 m-85 -56.23 -22.96 32.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 110.997 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.5 t-20 -67.16 -40.34 86.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 28.6 mt-30 -77.02 -11.74 59.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 110.304 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . 0.778 ' O ' ' N ' ' A' ' 71' ' ' GLY . . . -76.22 -73.28 0.28 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.288 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . 0.617 ' O ' ' N ' ' A' ' 73' ' ' PHE . 5.0 mtmm 33.82 -82.13 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.778 ' N ' ' O ' ' A' ' 69' ' ' ALA . . . -23.86 -64.88 0.04 OUTLIER Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.511 1.132 . . . . 0.0 110.99 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.847 HG11 ' HG2' ' A' ' 24' ' ' GLU . 5.4 m -70.52 -39.75 76.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.462 0.742 . . . . 0.0 109.335 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 73' ' ' PHE . . . . . 0.796 ' CD1' HG23 ' A' ' 72' ' ' VAL . 5.3 m-30 -80.16 38.18 0.4 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 110.973 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 16.3 t -163.98 -37.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.105 . . . . 0.0 110.013 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 75' ' ' ARG . . . . . 0.511 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 0.3 OUTLIER -74.36 -25.19 59.36 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.107 . . . . 0.0 110.299 -179.996 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 76' ' ' VAL . . . . . 0.831 HG23 ' O ' ' A' ' 72' ' ' VAL . 59.7 t -55.58 -54.06 29.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.325 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.608 ' HB2' HG21 ' A' ' 87' ' ' VAL . 1.1 mp -71.26 -31.54 67.64 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.485 1.116 . . . . 0.0 109.351 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.511 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -45.88 -42.16 12.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 109.309 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . 0.407 ' C ' ' O ' ' A' ' 78' ' ' ALA . 3.1 t60 -39.2 -30.21 0.05 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 109.583 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . 0.448 ' N ' ' O ' ' A' ' 78' ' ' ALA . 2.6 m-80 -112.73 -72.31 0.71 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 32.2 mt -102.4 115.33 30.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.567 1.167 . . . . 0.0 109.252 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.529 ' O ' ' CB ' ' A' ' 83' ' ' LEU . 46.5 p90 -113.86 163.6 14.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 111.034 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 0.754 HD23 ' H ' ' A' ' 84' ' ' ALA . 1.0 OUTLIER 90.9 145.59 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.289 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . 0.754 ' H ' HD23 ' A' ' 83' ' ' LEU . . . -38.66 -60.83 0.78 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 5.7 mtmt -71.12 58.21 0.23 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.267 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 86' ' ' ALA . . . . . 0.64 ' HB3' ' O ' ' A' ' 83' ' ' LEU . . . -159.95 -57.74 0.06 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.608 HG21 ' HB2' ' A' ' 77' ' ' LEU . 27.9 m -159.49 -173.54 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.307 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . 0.527 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 0.0 OUTLIER 158.53 -21.74 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.543 1.152 . . . . 0.0 110.359 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.433 ' CD1' HD11 ' A' ' 17' ' ' ILE . 2.0 mt 70.19 126.16 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . 0.799 ' O ' HG22 ' A' ' 49' ' ' VAL . 2.6 t60 -98.04 142.93 29.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.613 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.592 ' O ' ' CD1' ' A' ' 91' ' ' PHE . 0.4 OUTLIER -103.06 130.97 50.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 111.006 179.993 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 1.106 HG21 HG23 ' A' ' 48' ' ' THR . 28.3 t -132.86 163.96 36.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.544 1.153 . . . . 0.0 109.328 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . 0.465 ' N ' ' CG1' ' A' ' 92' ' ' VAL . 0.0 OUTLIER -160.07 -53.2 0.05 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 109.28 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 94' ' ' ASP . . . . . 0.404 ' O ' ' C ' ' A' ' 95' ' ' LYS . 19.7 t0 -113.4 -12.95 12.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.286 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 94' ' ' ASP . 0.6 OUTLIER 39.73 52.39 2.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 179.967 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -156.28 -82.91 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.1 pt -85.58 47.71 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.293 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 4.9 t70 -78.08 -0.25 27.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.258 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 6.1 t30 -150.34 58.47 0.95 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.295 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . 0.561 ' O ' ' CB ' ' A' ' 101' ' ' MET . . . -156.16 -93.76 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 101' ' ' MET . . . . . 0.561 ' CB ' ' O ' ' A' ' 100' ' ' ALA . 4.4 ttm . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 110.982 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 8' ' ' ARG . 69.4 mttt . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . 0.492 ' O ' ' CB ' ' A' ' 10' ' ' GLU . 4.0 mt-10 -68.94 60.12 0.1 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.115 . . . . 0.0 110.282 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.445 ' N ' ' O ' ' A' ' 6' ' ' LYS . 0.1 OUTLIER 41.36 -146.4 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.555 1.16 . . . . 0.0 110.316 179.958 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.438 ' O ' ' N ' ' A' ' 12' ' ' ASP . 0.4 OUTLIER -42.62 -41.47 3.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.29 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.739 ' HA ' HD12 ' A' ' 13' ' ' ILE . 0.0 OUTLIER -43.46 -57.02 3.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.264 -179.962 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . 0.414 ' HB2' ' N ' ' A' ' 7' ' ' GLU . 2.8 t30 -56.89 -32.14 65.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.137 . . . . 0.0 109.278 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' ASP . . . . . 0.438 ' N ' ' O ' ' A' ' 9' ' ' LEU . 3.3 t0 -63.72 -45.58 89.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.739 HD12 ' HA ' ' A' ' 10' ' ' GLU . 3.2 mt -62.6 -47.45 92.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.481 HD11 ' CG1' ' A' ' 38' ' ' VAL . 2.0 mp -57.75 -42.66 82.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 109.273 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.13 -16.75 62.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 110.302 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.666 HD12 ' CG1' ' A' ' 76' ' ' VAL . 0.1 OUTLIER -68.85 -65.09 0.75 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 0.0 109.294 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.895 HD11 ' HA ' ' A' ' 73' ' ' PHE . 1.3 mm -57.9 -24.9 24.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -74.35 -42.47 59.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 109.289 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.48 -23.18 66.78 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 110.315 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.52 HG21 ' HB ' ' A' ' 72' ' ' VAL . 0.7 OUTLIER -77.27 -55.13 5.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 110.38 -179.983 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.897 HG11 ' HA ' ' A' ' 31' ' ' LYS . 58.7 t -68.42 -5.78 4.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.263 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.485 HD13 ' HA ' ' A' ' 22' ' ' ILE . 0.5 OUTLIER -66.48 -51.76 53.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.112 . . . . 0.0 109.298 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.9 m170 -141.39 45.96 1.72 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 109.561 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.507 ' CB ' ' O ' ' A' ' 20' ' ' THR . 0.2 OUTLIER -148.55 -40.7 0.16 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 110.301 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.979 HD11 ' CG2' ' A' ' 72' ' ' VAL . 1.1 mm -109.32 3.17 9.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . 0.433 ' C ' ' O ' ' A' ' 25' ' ' ILE . 0.6 OUTLIER -35.41 -53.05 0.65 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 0.0 111.027 179.991 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -95.27 80.81 3.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.105 . . . . 0.0 109.309 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.764 ' HB2' HG22 ' A' ' 25' ' ' ILE . 2.5 mt-10 -157.66 -102.08 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 110.305 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 1.024 ' O ' HG22 ' A' ' 32' ' ' THR . 0.4 OUTLIER -174.53 -52.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 110.423 -179.959 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' VAL . . . . . 1.031 ' HA ' HG13 ' A' ' 62' ' ' VAL . 17.8 m -40.8 -28.34 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 109.242 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 0.897 ' HA ' HG11 ' A' ' 21' ' ' VAL . 0.1 OUTLIER -48.77 -22.45 0.81 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.537 1.148 . . . . 0.0 109.322 -179.961 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . 1.024 HG22 ' O ' ' A' ' 29' ' ' THR . 4.3 t -90.71 -29.27 17.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.394 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . 0.481 ' N ' ' O ' ' A' ' 30' ' ' VAL . . . -36.74 -84.62 0.01 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.503 1.127 . . . . 0.0 110.995 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.437 ' CD2' ' O ' ' A' ' 31' ' ' LYS . 56.6 m-70 66.86 102.98 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 0.772 . . . . 0.0 109.568 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.983 HG11 ' HB ' ' A' ' 38' ' ' VAL . 42.0 t -71.04 147.8 10.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -103.25 -29.72 11.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 110.437 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' HIS . . . . . . . . . . . . . 8.3 t-160 -163.05 78.45 0.45 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.525 1.141 . . . . 0.0 109.576 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.983 ' HB ' HG11 ' A' ' 35' ' ' VAL . 2.6 p -73.27 128.63 36.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.563 1.164 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . 0.422 ' HE3' ' N ' ' A' ' 40' ' ' LEU . 0.0 OUTLIER -93.16 94.92 9.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 0.0 109.333 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 1.03 HD23 ' CG2' ' A' ' 47' ' ' VAL . 1.4 tm? -109.25 137.63 46.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . 0.65 ' N ' HD13 ' A' ' 40' ' ' LEU . 4.3 p -162.51 178.94 8.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 110.027 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.706 ' O ' HD12 ' A' ' 45' ' ' LEU . 22.1 t0 65.41 64.67 0.59 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.308 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . 0.567 ' O ' HD12 ' A' ' 44' ' ' LEU . 4.7 m-20 46.4 56.09 6.73 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.861 ' HA ' HD21 ' A' ' 40' ' ' LEU . 0.5 OUTLIER 38.89 58.03 1.81 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 -179.964 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.76 HD22 ' HA ' ' A' ' 86' ' ' ALA . 25.2 mt -108.34 -44.65 4.07 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.467 1.104 . . . . 0.0 109.351 179.939 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.491 ' O ' HD22 ' A' ' 40' ' ' LEU . 10.2 m-70 -112.57 111.88 23.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.625 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' VAL . . . . . 1.03 ' CG2' HD23 ' A' ' 40' ' ' LEU . 38.6 t -106.77 97.79 6.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.521 1.138 . . . . 0.0 109.322 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.801 HG23 HG21 ' A' ' 92' ' ' VAL . 41.3 m -80.84 88.65 5.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 110.384 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.48 HG22 ' HA ' ' A' ' 91' ' ' PHE . 17.2 m -78.35 131.51 34.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' TYR . . . . . 0.412 ' O ' ' O ' ' A' ' 51' ' ' LEU . 3.9 m-30 -86.71 -27.68 23.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 111.022 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.619 ' O ' HD11 ' A' ' 59' ' ' ILE . 15.8 mt 57.04 109.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . 0.406 ' O ' ' O ' ' A' ' 33' ' ' GLY . 0.2 OUTLIER -130.78 76.78 1.75 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 109.295 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.755 ' HB3' HG21 ' A' ' 62' ' ' VAL . 6.6 p -70.64 -120.09 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 0.0 108.27 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . 0.437 ' O ' ' CB ' ' A' ' 55' ' ' ASN . 4.4 m-85 -83.23 43.62 0.89 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 111.012 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . 0.437 ' CB ' ' O ' ' A' ' 54' ' ' TYR . 4.3 t30 77.76 44.51 0.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.248 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . 0.444 ' HG2' HD13 ' A' ' 59' ' ' ILE . 3.0 mmm180 64.78 7.75 4.08 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.147 . . . . 0.0 110.308 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 34.2 mt-10 -81.86 -12.17 58.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 110.317 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.614 ' O ' HG23 ' A' ' 62' ' ' VAL . 0.4 OUTLIER -130.8 6.88 4.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 110.299 -179.983 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . 0.619 HD11 ' O ' ' A' ' 51' ' ' LEU . 0.3 OUTLIER -52.02 -53.25 18.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 109.331 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' ASP . . . . . 0.505 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.6 OUTLIER -39.82 -38.2 0.64 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.312 179.974 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . 0.412 ' C ' HG21 ' A' ' 29' ' ' THR . 5.4 mmt85 -79.66 -45.91 18.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 110.299 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 1.031 HG13 ' HA ' ' A' ' 30' ' ' VAL . 17.0 t -61.63 -64.9 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.307 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 63' ' ' VAL . . . . . 0.481 HG21 ' CE ' ' A' ' 93' ' ' LYS . 69.9 t -48.55 -44.73 14.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.344 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -62.57 -28.66 71.71 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.456 1.097 . . . . 0.0 111.018 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . 0.583 ' HB3' HG13 ' A' ' 30' ' ' VAL . . . -76.94 -45.15 28.8 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.542 0.789 . . . . 0.0 109.283 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 66' ' ' PHE . . . . . 0.63 ' CE1' ' HB ' ' A' ' 30' ' ' VAL . 11.6 m-85 -56.81 -24.34 50.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 111.007 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.4 m120 -76.15 41.52 0.23 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.326 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . 0.501 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 7.4 pt20 -179.12 -29.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.565 1.165 . . . . 0.0 110.293 -179.949 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . 0.635 ' HB3' ' CE2' ' A' ' 73' ' ' PHE . . . -76.26 -16.85 59.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . 0.54 ' C ' ' O ' ' A' ' 69' ' ' ALA . 3.6 mtmp? -29.6 -47.0 0.06 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.55 ' O ' ' HB2' ' A' ' 75' ' ' ARG . . . -29.08 -54.99 0.16 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.549 1.156 . . . . 0.0 111.023 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.979 ' CG2' HD11 ' A' ' 25' ' ' ILE . 4.5 m -81.28 -40.55 18.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.541 0.789 . . . . 0.0 109.277 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 73' ' ' PHE . . . . . 0.944 ' CD1' HG23 ' A' ' 72' ' ' VAL . 2.2 m-30 -79.85 40.23 0.45 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 111.005 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 1.6 p -164.16 -38.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 0.0 110.005 -179.934 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 75' ' ' ARG . . . . . 0.55 ' HB2' ' O ' ' A' ' 71' ' ' GLY . 0.0 OUTLIER -76.43 -22.73 54.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 110.312 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 76' ' ' VAL . . . . . 0.911 HG23 ' O ' ' A' ' 72' ' ' VAL . 75.8 t -58.09 -60.11 2.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 109.281 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.461 ' HB2' ' CG2' ' A' ' 87' ' ' VAL . 0.3 OUTLIER -71.35 -24.62 62.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 109.278 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.443 ' CB ' ' HA ' ' A' ' 75' ' ' ARG . . . -51.92 -55.43 20.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 109.313 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 2.7 t60 -51.08 -21.6 1.96 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.635 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 12.4 t-20 -84.04 -60.54 2.07 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.512 1.132 . . . . 0.0 109.293 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.535 ' O ' ' CB ' ' A' ' 82' ' ' TYR . 4.1 mm? -108.04 -55.46 2.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.535 ' CB ' ' O ' ' A' ' 81' ' ' LEU . 0.1 OUTLIER 75.66 -155.27 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 110.983 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 1.027 HD22 ' N ' ' A' ' 84' ' ' ALA . 0.0 OUTLIER 62.11 143.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 -179.963 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . 1.027 ' N ' HD22 ' A' ' 83' ' ' LEU . . . -26.99 -94.11 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . 0.933 ' HG3' HD11 ' A' ' 83' ' ' LEU . 0.0 OUTLIER -54.63 -170.7 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.328 179.949 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 86' ' ' ALA . . . . . 0.792 ' C ' HG13 ' A' ' 87' ' ' VAL . . . 64.47 105.78 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.792 HG13 ' C ' ' A' ' 86' ' ' ALA . 0.8 OUTLIER 70.58 157.3 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.43 1.081 . . . . 0.0 109.312 -179.981 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . 0.536 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 18.8 tt0 157.46 -21.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.13 . . . . 0.0 110.274 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.412 ' CD1' HD11 ' A' ' 77' ' ' LEU . 15.7 mt 67.0 128.11 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.269 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . 0.446 ' CD2' ' O ' ' A' ' 91' ' ' PHE . 83.6 t60 -133.11 147.33 52.13 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.473 1.108 . . . . 0.0 109.604 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.492 ' O ' HG23 ' A' ' 92' ' ' VAL . 7.1 p90 -91.0 169.01 11.24 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 110.975 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 0.801 HG21 HG23 ' A' ' 48' ' ' THR . 2.1 t -154.9 -77.64 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.293 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . 0.721 ' N ' HG12 ' A' ' 92' ' ' VAL . 18.2 mtmm 84.49 -41.79 0.07 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.292 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 94' ' ' ASP . . . . . 0.431 ' O ' ' C ' ' A' ' 95' ' ' LYS . 0.4 OUTLIER -150.46 -44.17 0.12 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.115 . . . . 0.0 109.297 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.795 ' HB2' HG13 ' A' ' 92' ' ' VAL . 5.1 tmtt? 37.73 41.73 0.34 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.442 1.089 . . . . 0.0 109.293 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -80.96 -68.3 0.7 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.551 1.157 . . . . 0.0 109.28 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 10.1 pt -85.41 -35.71 10.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.28 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 29.5 t70 42.16 42.04 2.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 0.0 109.313 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 3.8 m-80 -138.95 -86.56 0.24 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 109.29 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -134.11 -97.82 0.27 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.294 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 17.4 ptt? . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 0.0 110.98 -179.994 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.46 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . 0.578 ' O ' ' N ' ' A' ' 9' ' ' LEU . 4.6 mt-10 -169.74 -99.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.26 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.486 ' HD2' ' N ' ' A' ' 9' ' ' LEU . 3.7 tmm_? 33.09 -90.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 110.295 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.578 ' N ' ' O ' ' A' ' 7' ' ' GLU . 1.3 tp -58.03 -55.69 31.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.1 . . . . 0.0 109.242 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.997 ' HA ' HD12 ' A' ' 13' ' ' ILE . 7.8 tt0 -52.77 -38.73 61.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 110.309 -179.926 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -57.36 -40.82 78.89 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 109.284 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -68.84 -37.05 78.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.997 HD12 ' HA ' ' A' ' 10' ' ' GLU . 32.5 mt -61.44 -52.01 66.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.451 1.094 . . . . 0.0 109.334 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.575 HD11 HG11 ' A' ' 38' ' ' VAL . 1.8 mp -53.5 -53.83 22.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.109 . . . . 0.0 109.287 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 3.6 ttm-85 -64.35 -14.36 55.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.1 . . . . 0.0 110.31 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.57 ' CD1' HG13 ' A' ' 76' ' ' VAL . 0.1 OUTLIER -68.76 -59.53 3.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 109.27 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.674 HD11 HD12 ' A' ' 89' ' ' ILE . 1.1 mm -56.53 -34.32 41.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 109.272 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 1.5 m-20 -66.84 -50.16 63.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.577 ' O ' HD12 ' A' ' 22' ' ' ILE . 0.1 OUTLIER -61.25 -15.56 36.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.684 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.5 OUTLIER -75.62 -66.66 0.75 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.158 . . . . 0.0 110.382 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.711 ' O ' ' C ' ' A' ' 22' ' ' ILE . 16.2 t -41.37 -47.95 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.711 ' C ' ' O ' ' A' ' 21' ' ' VAL . 20.2 mt 3.81 -82.24 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.555 1.159 . . . . 0.0 109.281 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.565 ' CG ' ' O ' ' A' ' 23' ' ' HIS . 0.0 OUTLIER -141.73 19.29 2.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.607 179.983 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.461 ' OE1' HG11 ' A' ' 72' ' ' VAL . 0.0 OUTLIER -93.85 -31.3 14.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 110.282 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.852 HG21 HG22 ' A' ' 30' ' ' VAL . 9.8 mm -88.86 11.99 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 109.276 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . 0.449 ' C ' ' N ' ' A' ' 28' ' ' GLU . 0.1 OUTLIER 45.83 46.5 11.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 110.988 -179.964 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 26' ' ' TYR . 42.0 m-20 40.12 29.88 0.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.092 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.455 ' HB3' HG22 ' A' ' 25' ' ' ILE . 29.3 tp10 -43.55 -76.81 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.281 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.527 ' O ' ' N ' ' A' ' 31' ' ' LYS . 0.4 OUTLIER -162.06 -46.04 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 110.398 -179.995 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' VAL . . . . . 0.979 ' HA ' HG13 ' A' ' 62' ' ' VAL . 3.3 m -40.17 -24.8 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.276 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 0.527 ' N ' ' O ' ' A' ' 29' ' ' THR . 4.4 tmtm? -67.16 40.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.113 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . 0.62 ' H ' ' C ' ' A' ' 30' ' ' VAL . 12.8 t -150.4 -36.82 0.15 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 0.0 110.42 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . 0.478 ' HA3' HD22 ' A' ' 51' ' ' LEU . . . -36.61 -73.81 0.11 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.514 1.133 . . . . 0.0 110.995 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.424 ' HB2' ' O ' ' A' ' 33' ' ' GLY . 25.3 m-70 68.05 91.21 0.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 0.763 . . . . 0.0 109.59 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.903 HG11 HG23 ' A' ' 38' ' ' VAL . 59.4 t -66.64 151.16 10.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 109.273 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 2.8 p -134.55 25.43 3.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 110.397 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' HIS . . . . . 0.679 ' H ' HG12 ' A' ' 35' ' ' VAL . 0.1 OUTLIER -156.96 -73.31 0.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.429 1.081 . . . . 0.0 109.582 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.903 HG23 HG11 ' A' ' 35' ' ' VAL . 0.9 OUTLIER 59.83 116.34 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.303 -179.946 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -131.33 122.76 26.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.979 HD12 ' HA ' ' A' ' 44' ' ' LEU . 2.3 mm? -93.86 154.12 17.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 109.308 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 1.4 m -153.99 142.73 20.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 110.037 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.538 ' O ' HD12 ' A' ' 45' ' ' LEU . 3.5 t0 63.07 85.32 0.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . 0.789 ' O ' HD12 ' A' ' 44' ' ' LEU . 2.9 t0 38.4 55.55 1.81 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 109.267 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.979 ' HA ' HD12 ' A' ' 40' ' ' LEU . 0.2 OUTLIER 36.71 44.91 0.37 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.934 HD23 HG12 ' A' ' 87' ' ' VAL . 12.7 mt -86.21 -33.2 20.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.414 1.071 . . . . 0.0 109.341 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.863 ' O ' HD13 ' A' ' 40' ' ' LEU . 16.0 m-70 -119.3 124.95 47.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.575 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' VAL . . . . . 0.854 ' HB ' HG23 ' A' ' 89' ' ' ILE . 92.5 t -101.66 100.57 10.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.276 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 1.046 HG23 HG21 ' A' ' 92' ' ' VAL . 99.9 m -79.49 87.53 5.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 110.383 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.654 HG13 HG12 ' A' ' 47' ' ' VAL . 27.8 m -83.03 126.1 40.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 109.253 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' TYR . . . . . 0.589 ' CD2' ' HA ' ' A' ' 94' ' ' ASP . 4.1 m-85 -93.4 59.25 2.94 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.467 1.104 . . . . 0.0 110.995 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.603 HD21 ' CZ ' ' A' ' 66' ' ' PHE . 28.8 mt -37.26 125.12 0.99 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.33 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . 0.662 ' O ' ' C ' ' A' ' 53' ' ' CYS . 2.8 t0 -120.53 -5.49 9.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.12 . . . . 0.0 109.345 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.662 ' C ' ' O ' ' A' ' 52' ' ' ASP . 33.8 t 18.39 -103.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 108.299 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . 0.478 ' O ' ' HB2' ' A' ' 55' ' ' ASN . 5.0 m-85 -138.34 76.46 1.58 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 110.95 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . 0.502 ' CB ' ' HG3' ' A' ' 57' ' ' GLU . 1.8 m120 67.85 39.26 2.65 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . 0.571 ' HA ' ' HB ' ' A' ' 59' ' ' ILE . 0.0 OUTLIER 44.4 25.17 0.11 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 110.273 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.502 ' HG3' ' CB ' ' A' ' 55' ' ' ASN . 16.4 mt-10 -82.69 -22.98 34.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.468 1.105 . . . . 0.0 110.29 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.455 ' O ' ' N ' ' A' ' 61' ' ' ARG . 1.5 tp60 -122.05 -6.38 8.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.54 1.15 . . . . 0.0 110.34 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . 0.571 ' HB ' ' HA ' ' A' ' 56' ' ' ARG . 0.7 OUTLIER -42.01 -50.83 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.455 1.097 . . . . 0.0 109.297 -179.999 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' ASP . . . . . 0.447 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 78.3 m-20 -40.25 -37.36 0.63 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.149 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . 0.455 ' N ' ' O ' ' A' ' 58' ' ' GLN . 0.1 OUTLIER -80.78 -43.65 19.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 110.288 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 0.979 HG13 ' HA ' ' A' ' 30' ' ' VAL . 19.8 t -61.84 -61.89 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.34 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 63' ' ' VAL . . . . . 0.514 HG13 ' CG ' ' A' ' 91' ' ' PHE . 36.7 t -52.49 -42.32 38.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -61.15 -38.89 96.35 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.509 1.13 . . . . 0.0 110.974 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -75.42 -37.98 60.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 0.785 . . . . 0.0 109.296 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 66' ' ' PHE . . . . . 0.672 ' CE1' ' HB ' ' A' ' 30' ' ' VAL . 1.6 m-85 -56.04 -26.41 48.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 111.055 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 47.2 t-20 -63.35 -53.43 52.7 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 18.5 mt-30 -76.8 -0.86 25.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 110.296 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . 0.656 ' HB1' ' CD1' ' A' ' 25' ' ' ILE . . . -113.57 2.84 15.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 0.0 109.3 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . 0.417 ' O ' ' CB ' ' A' ' 74' ' ' SER . 24.7 mttt -61.8 -11.79 14.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.281 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -71.63 -61.29 3.91 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.539 1.149 . . . . 0.0 110.988 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.59 HG21 HD11 ' A' ' 25' ' ' ILE . 1.0 OUTLIER -59.21 -43.56 89.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 0.763 . . . . 0.0 109.259 -179.963 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 73' ' ' PHE . . . . . 0.95 ' HB3' HD12 ' A' ' 89' ' ' ILE . 14.3 m-30 -62.18 -48.85 78.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.125 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . 0.417 ' CB ' ' O ' ' A' ' 70' ' ' LYS . 84.4 p -62.29 -32.08 72.76 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 109.968 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 75' ' ' ARG . . . . . 0.606 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 0.5 OUTLIER -62.77 -36.05 81.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.567 1.167 . . . . 0.0 110.304 -179.988 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 76' ' ' VAL . . . . . 0.57 HG13 ' CD1' ' A' ' 16' ' ' LEU . 57.6 t -49.85 -55.12 5.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.275 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.717 HD21 ' CG2' ' A' ' 47' ' ' VAL . 0.2 OUTLIER -68.62 -20.88 64.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.342 179.969 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.606 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -67.91 -43.38 79.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.315 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -64.66 -15.69 61.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.62 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 5.9 m120 -89.17 -74.97 0.45 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 109.291 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.444 ' HB2' HG11 ' A' ' 87' ' ' VAL . 4.6 mm? -98.42 -103.51 0.2 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 109.339 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER 178.14 -167.48 0.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 111.003 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER 62.96 165.45 0.12 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.339 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -109.13 -45.23 3.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.37 -39.36 89.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 0.0 109.275 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 86' ' ' ALA . . . . . . . . . . . . . . . -62.35 -77.33 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.348 179.95 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.934 HG12 HD23 ' A' ' 45' ' ' LEU . 5.7 m -86.77 133.61 29.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 109.354 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . 0.473 ' N ' HD13 ' A' ' 77' ' ' LEU . 0.0 OUTLIER -178.64 134.18 0.14 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 110.301 -179.969 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.95 HD12 ' HB3' ' A' ' 73' ' ' PHE . 12.2 mt -76.76 145.43 10.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.335 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . 0.42 ' O ' ' O ' ' A' ' 47' ' ' VAL . 3.1 t-160 -128.0 131.7 49.21 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 109.594 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.568 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.9 p90 -83.04 139.35 33.31 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 110.988 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 1.046 HG21 HG23 ' A' ' 48' ' ' THR . 70.3 t -131.16 152.71 37.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.149 . . . . 0.0 109.271 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 19.1 ptpt -90.85 36.14 0.9 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.517 1.136 . . . . 0.0 109.287 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 94' ' ' ASP . . . . . 0.589 ' HA ' ' CD2' ' A' ' 50' ' ' TYR . 20.2 t70 60.53 51.81 4.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.321 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.602 ' O ' ' HB3' ' A' ' 96' ' ' ALA . 0.0 OUTLIER 44.79 25.84 0.17 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . 0.602 ' HB3' ' O ' ' A' ' 95' ' ' LYS . . . 78.41 -48.52 0.46 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 0.0 109.306 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . 0.476 HD12 ' HA ' ' A' ' 97' ' ' ILE . 2.6 tp -178.0 -35.47 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 109.301 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 9.9 t0 48.98 67.51 0.86 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 99' ' ' ASN . . . . . 0.493 HD22 ' N ' ' A' ' 100' ' ' ALA . 5.3 t30 173.06 -74.78 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.568 1.168 . . . . 0.0 109.309 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . 0.493 ' N ' HD22 ' A' ' 99' ' ' ASN . . . 176.7 -74.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.349 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 0.0 110.966 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.426 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . 0.426 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 5.2 mt-10 -168.24 62.75 0.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.093 . . . . 0.0 110.3 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 24.8 mmt85 -58.03 -95.37 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.127 . . . . 0.0 110.315 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.783 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.5 OUTLIER -56.64 -45.06 81.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.152 . . . . 0.0 109.313 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.486 ' O ' HD13 ' A' ' 14' ' ' ILE . 4.0 tt0 -38.19 -66.73 0.24 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.328 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 19.4 t-20 -52.66 -50.06 63.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -42.31 -46.29 4.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.299 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.783 HD12 ' O ' ' A' ' 9' ' ' LEU . 2.8 mp -66.08 -52.54 47.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.366 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.486 HD13 ' O ' ' A' ' 10' ' ' GLU . 1.7 mp -45.42 -51.73 2.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.456 1.097 . . . . 0.0 109.312 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 25.4 ttt85 -63.08 -26.53 68.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 110.35 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.453 ' N ' ' O ' ' A' ' 13' ' ' ILE . 5.3 tp -58.71 -67.43 0.36 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.153 . . . . 0.0 109.314 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.81 ' O ' HG23 ' A' ' 21' ' ' VAL . 3.1 mm -48.82 -35.04 6.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.14 . . . . 0.0 109.3 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 4.4 t30 -60.46 -52.27 65.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 109.281 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.34 -38.44 12.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 110.319 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.611 HG21 ' HB ' ' A' ' 72' ' ' VAL . 0.5 OUTLIER -77.28 -36.01 54.61 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 110.385 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.81 HG23 ' O ' ' A' ' 17' ' ' ILE . 93.2 t -71.7 -3.72 4.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 17.5 mt -46.84 -57.74 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 109.259 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 6.7 t60 -160.8 33.88 0.15 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.491 1.119 . . . . 0.0 109.61 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 8.0 tp10 -128.01 39.32 3.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 110.274 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.868 HD11 HG21 ' A' ' 72' ' ' VAL . 24.9 mm -143.41 62.52 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.322 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . 0.416 ' CB ' ' O ' ' A' ' 25' ' ' ILE . 1.9 t80 68.06 -63.23 0.33 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.564 1.165 . . . . 0.0 111.02 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.446 ' N ' ' O ' ' A' ' 25' ' ' ILE . 36.2 m-20 -171.83 60.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.336 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.401 ' C ' ' O ' ' A' ' 27' ' ' ASN . 13.8 pt-20 38.72 54.08 1.95 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.467 1.104 . . . . 0.0 110.312 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.883 ' O ' HG22 ' A' ' 32' ' ' THR . 0.8 OUTLIER -86.67 -57.28 3.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.436 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' VAL . . . . . 1.011 ' HA ' HG13 ' A' ' 62' ' ' VAL . 3.9 m -61.5 -12.45 6.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 109.315 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 25.8 tttm -49.55 -22.98 1.41 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.15 . . . . 0.0 109.286 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . 0.883 HG22 ' O ' ' A' ' 29' ' ' THR . 2.0 t -91.41 -25.69 19.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.439 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . 0.497 ' N ' ' O ' ' A' ' 30' ' ' VAL . . . -32.25 -92.25 0.01 OUTLIER Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.451 1.094 . . . . 0.0 110.977 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.581 ' O ' HG23 ' A' ' 36' ' ' THR . 7.0 t60 81.51 107.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 0.755 . . . . 0.0 109.594 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.822 HG11 HG23 ' A' ' 38' ' ' VAL . 2.6 t -63.12 -50.9 77.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.703 HG23 ' C ' ' A' ' 35' ' ' VAL . 0.7 OUTLIER 64.71 9.32 5.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 110.431 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' HIS . . . . . 0.493 ' O ' HG12 ' A' ' 38' ' ' VAL . 1.8 t-80 -155.24 -82.01 0.07 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.608 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.822 HG23 HG11 ' A' ' 35' ' ' VAL . 0.4 OUTLIER 66.39 136.56 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.282 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.32 113.79 15.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.437 1.085 . . . . 0.0 109.31 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.948 HD12 ' O ' ' A' ' 43' ' ' ASP . 2.0 mm? -85.48 104.78 15.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 1.147 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . 0.495 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 0.6 OUTLIER -87.21 117.73 26.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 110.009 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.495 ' CB ' ' O ' ' A' ' 41' ' ' SER . 0.4 OUTLIER 83.06 -69.91 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . 0.948 ' O ' HD12 ' A' ' 40' ' ' LEU . 0.5 OUTLIER -169.93 -48.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.154 . . . . 0.0 109.272 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -163.32 27.61 0.09 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 109.254 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.418 ' HA ' HD23 ' A' ' 45' ' ' LEU . 2.6 mt -89.47 -52.26 5.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.105 . . . . 0.0 109.302 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.452 ' HB2' ' CB ' ' A' ' 41' ' ' SER . 5.4 m-70 -120.17 120.23 35.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.637 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' VAL . . . . . 0.7 HG12 HG13 ' A' ' 49' ' ' VAL . 4.4 t -110.81 92.89 2.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.102 . . . . 0.0 109.295 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.915 ' CG2' HG21 ' A' ' 92' ' ' VAL . 85.6 m -80.09 96.3 6.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 1.157 . . . . 0.0 110.388 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.79 HG12 HG23 ' A' ' 38' ' ' VAL . 32.7 m -96.11 122.39 47.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' TYR . . . . . 0.755 ' CE2' HG11 ' A' ' 92' ' ' VAL . 5.4 m-85 -98.23 65.77 1.73 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 111.017 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 1.021 HD13 ' CE2' ' A' ' 66' ' ' PHE . 5.1 mt -39.97 144.81 0.18 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 109.328 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . 0.597 ' O ' ' C ' ' A' ' 53' ' ' CYS . 1.8 t70 -140.39 5.8 2.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.681 ' HB3' HG21 ' A' ' 62' ' ' VAL . 29.7 p 24.6 -133.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 108.266 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . 0.44 ' N ' ' SG ' ' A' ' 53' ' ' CYS . 0.1 OUTLIER -71.37 -60.81 2.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.583 1.177 . . . . 0.0 111.008 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . 0.461 ' O ' ' CB ' ' A' ' 56' ' ' ARG . 9.5 m120 -163.09 34.89 0.1 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.331 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . 0.461 ' CB ' ' O ' ' A' ' 55' ' ' ASN . 0.0 OUTLIER 81.71 -11.65 1.04 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.552 1.158 . . . . 0.0 110.291 179.995 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 28.4 mt-10 -82.27 -14.92 54.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.431 ' OE1' ' CD1' ' A' ' 54' ' ' TYR . 1.5 tt0 -114.21 -6.4 13.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 0.0 110.315 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . 0.643 HD12 ' SG ' ' A' ' 53' ' ' CYS . 0.2 OUTLIER -51.33 -52.33 20.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 179.993 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' ASP . . . . . 0.496 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.3 OUTLIER -40.03 -38.99 0.79 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -76.93 -47.68 20.32 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 110.33 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 1.011 HG13 ' HA ' ' A' ' 30' ' ' VAL . 20.2 t -64.39 -65.52 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 109.254 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 63' ' ' VAL . . . . . 0.483 HG23 HG13 ' A' ' 59' ' ' ILE . 11.8 t -44.85 -40.6 2.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -63.89 -36.72 93.66 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.539 1.149 . . . . 0.0 111.007 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . 0.688 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -76.96 -41.08 44.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 0.744 . . . . 0.0 109.31 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 66' ' ' PHE . . . . . 1.021 ' CE2' HD13 ' A' ' 51' ' ' LEU . 2.5 m-85 -56.1 -28.11 56.41 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 110.994 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 55.1 t-20 -56.99 -64.03 1.01 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 179.956 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 20.0 pt20 -73.43 -4.22 32.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.125 . . . . 0.0 110.318 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . 0.685 ' HB1' ' CE2' ' A' ' 73' ' ' PHE . . . -78.71 -25.67 44.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 109.31 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . 0.57 ' C ' ' O ' ' A' ' 69' ' ' ALA . 0.7 OUTLIER -27.1 -58.04 0.09 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.454 1.097 . . . . 0.0 109.267 -179.982 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.503 ' O ' ' HB2' ' A' ' 75' ' ' ARG . . . -31.25 -63.16 0.22 Allowed Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.519 1.137 . . . . 0.0 110.984 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.868 HG21 HD11 ' A' ' 25' ' ' ILE . 5.7 m -73.64 -38.96 52.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.535 0.785 . . . . 0.0 109.294 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 73' ' ' PHE . . . . . 0.762 ' CD1' HG23 ' A' ' 72' ' ' VAL . 6.5 m-30 -80.22 37.78 0.39 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 111.015 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . 0.402 ' H ' ' C ' ' A' ' 72' ' ' VAL . 1.2 p -163.94 -39.58 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 109.962 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 75' ' ' ARG . . . . . 0.558 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 12.1 ttm180 -72.97 -27.08 61.6 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.477 1.111 . . . . 0.0 110.321 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 76' ' ' VAL . . . . . 0.836 HG23 ' O ' ' A' ' 72' ' ' VAL . 74.9 t -58.79 -68.98 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.933 ' HB2' HG22 ' A' ' 87' ' ' VAL . 0.4 OUTLIER -54.86 -35.12 63.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.256 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.558 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -44.27 -46.53 9.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.127 . . . . 0.0 109.352 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . 0.409 ' HB2' ' O ' ' A' ' 76' ' ' VAL . 3.6 m-70 -40.38 -29.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 109.597 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . 0.438 ' N ' ' C ' ' A' ' 78' ' ' ALA . 3.0 m-80 -92.73 -69.14 0.76 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.505 ' CB ' ' HB ' ' A' ' 87' ' ' VAL . 0.1 OUTLIER -78.07 -149.49 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.438 1.086 . . . . 0.0 109.266 -179.978 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -98.03 -165.61 1.27 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.959 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 0.535 ' H ' HD22 ' A' ' 83' ' ' LEU . 0.1 OUTLIER -70.88 -141.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . 0.695 ' O ' ' C ' ' A' ' 85' ' ' LYS . . . -36.35 -62.79 0.43 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.115 . . . . 0.0 109.273 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . 0.695 ' C ' ' O ' ' A' ' 84' ' ' ALA . 0.0 OUTLIER 9.29 -80.52 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.552 1.158 . . . . 0.0 109.305 179.984 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 86' ' ' ALA . . . . . 0.649 ' N ' ' O ' ' A' ' 84' ' ' ALA . . . -144.93 -121.81 0.08 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.933 HG22 ' HB2' ' A' ' 77' ' ' LEU . 2.3 p 26.21 89.05 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.293 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . 0.463 ' HA ' HD13 ' A' ' 77' ' ' LEU . 31.4 tt0 -159.74 155.46 25.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.145 . . . . 0.0 110.306 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.635 HG12 HG11 ' A' ' 47' ' ' VAL . 11.0 mt -89.23 121.88 39.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . 0.463 ' O ' HG22 ' A' ' 49' ' ' VAL . 58.1 t60 -104.37 138.31 40.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 109.632 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.521 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 2.5 p90 -86.48 150.66 24.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 111.045 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 0.915 HG21 ' CG2' ' A' ' 48' ' ' THR . 11.2 t -143.48 127.46 13.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.14 . . . . 0.0 109.292 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -121.77 -42.25 2.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.545 1.153 . . . . 0.0 109.335 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 94' ' ' ASP . . . . . 0.442 ' O ' ' CB ' ' A' ' 95' ' ' LYS . 0.8 OUTLIER -172.03 34.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.285 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.442 ' CB ' ' O ' ' A' ' 94' ' ' ASP . 3.2 tttt 84.15 3.41 0.81 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . 0.957 ' O ' HD12 ' A' ' 97' ' ' ILE . . . 46.34 47.85 13.64 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.307 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . 0.957 HD12 ' O ' ' A' ' 96' ' ' ALA . 1.2 pp 35.15 40.39 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . 0.408 ' C ' ' O ' ' A' ' 97' ' ' ILE . 3.3 t0 39.41 61.41 1.36 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 109.335 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 99' ' ' ASN . . . . . 0.57 ' O ' ' HB2' ' A' ' 100' ' ' ALA . 12.8 t30 168.92 -94.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . 0.57 ' HB2' ' O ' ' A' ' 99' ' ' ASN . . . 171.15 162.33 0.08 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.547 1.154 . . . . 0.0 110.976 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 4.6 mtmt . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 6.0 mt-10 -167.03 79.58 0.21 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.322 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 14.5 mtt85 -72.56 -80.07 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 110.345 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.983 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.5 OUTLIER -56.89 -44.14 82.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.994 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.427 ' N ' ' HG ' ' A' ' 9' ' ' LEU . 0.5 OUTLIER -46.42 -65.57 0.53 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.145 . . . . 0.0 110.318 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 49.6 t-20 -54.4 -21.13 8.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.47 1.106 . . . . 0.0 109.322 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' ASP . . . . . 0.489 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 0.5 OUTLIER -73.24 -46.1 52.15 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.5 1.125 . . . . 0.0 109.312 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.983 HD12 ' O ' ' A' ' 9' ' ' LEU . 3.6 mp -69.82 -38.13 75.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 109.297 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.832 HD11 HG11 ' A' ' 38' ' ' VAL . 1.7 mp -66.37 -51.58 56.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.545 1.153 . . . . 0.0 109.279 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 5.3 ttm180 -66.37 -20.65 66.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.304 -179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 1.02 HD22 HG13 ' A' ' 76' ' ' VAL . 5.5 mt -63.63 -68.13 0.37 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.327 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.622 ' CD1' ' CD1' ' A' ' 73' ' ' PHE . 2.2 mm -52.34 -30.08 13.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.287 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 18.9 t-20 -68.39 -37.74 80.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 109.289 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 7.2 tpp180 -65.33 -25.45 67.61 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 0.0 110.287 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.751 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.7 OUTLIER -72.81 -73.93 0.19 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 110.364 -179.945 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.751 ' N ' HG22 ' A' ' 20' ' ' THR . 7.5 t -45.23 -25.0 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 109.337 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.443 ' N ' ' C ' ' A' ' 20' ' ' THR . 0.3 OUTLIER -49.11 -46.15 17.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.323 179.98 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -141.42 43.87 1.75 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 109.598 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.428 ' HB2' ' O ' ' A' ' 20' ' ' THR . 2.0 mm-40 -151.57 -167.15 2.71 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 110.264 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.571 ' O ' ' C ' ' A' ' 26' ' ' TYR . 3.7 mm 69.2 88.7 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . 0.571 ' C ' ' O ' ' A' ' 25' ' ' ILE . 84.9 t80 -21.94 -56.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 110.978 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.415 ' O ' HG22 ' A' ' 25' ' ' ILE . 1.2 t30 -102.43 138.51 39.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 109.293 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -82.28 48.43 1.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.312 179.936 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.594 HG22 ' N ' ' A' ' 30' ' ' VAL . 0.7 OUTLIER -87.8 -67.02 0.85 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 110.373 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' VAL . . . . . 1.052 ' HA ' HG13 ' A' ' 62' ' ' VAL . 1.7 m -48.98 -22.31 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.15 . . . . 0.0 109.346 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 0.48 ' HA ' HG11 ' A' ' 21' ' ' VAL . 0.1 OUTLIER -41.28 -27.87 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.33 -179.998 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . 0.526 HG23 ' N ' ' A' ' 33' ' ' GLY . 6.1 t -73.36 -55.03 6.94 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.447 1.092 . . . . 0.0 110.366 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . 0.526 ' N ' HG23 ' A' ' 32' ' ' THR . . . -42.99 147.95 0.69 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.507 1.129 . . . . 0.0 110.986 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.494 ' O ' ' O ' ' A' ' 35' ' ' VAL . 30.1 t-80 -152.16 16.41 0.64 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 0.761 . . . . 0.0 109.617 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.764 HG11 ' HB ' ' A' ' 38' ' ' VAL . 69.6 t 58.34 127.78 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 109.308 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.767 HG22 ' HB3' ' A' ' 50' ' ' TYR . 14.6 t -102.07 47.05 0.91 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.137 . . . . 0.0 110.414 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' HIS . . . . . 0.654 ' CB ' ' O ' ' A' ' 36' ' ' THR . 2.8 t-160 101.41 83.6 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 109.587 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.832 HG11 HD11 ' A' ' 14' ' ' ILE . 2.5 p -72.03 140.24 18.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 0.0 109.331 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.28 98.22 8.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.332 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.45 HD12 ' O ' ' A' ' 43' ' ' ASP . 1.5 mm? -65.91 138.98 58.22 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.441 1.088 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 38.5 m -151.22 134.14 15.81 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.134 . . . . 0.0 110.021 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.577 ' O ' ' CB ' ' A' ' 43' ' ' ASP . 1.0 OUTLIER 67.09 11.25 8.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.286 179.963 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . 1.013 ' O ' HD23 ' A' ' 44' ' ' LEU . 19.8 t0 88.2 -49.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.132 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 1.013 HD23 ' O ' ' A' ' 43' ' ' ASP . 0.0 OUTLIER -153.31 -39.71 0.1 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.324 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.458 ' CB ' ' HB3' ' A' ' 42' ' ' ASP . 0.4 OUTLIER -36.24 -32.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 109.288 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.5 ' N ' ' O ' ' A' ' 44' ' ' LEU . 69.3 m-70 -133.4 116.54 16.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.107 . . . . 0.0 109.599 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 42.1 t -131.25 95.23 2.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.291 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.842 ' CG2' HG21 ' A' ' 92' ' ' VAL . 49.4 m -86.82 103.08 14.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.494 1.121 . . . . 0.0 110.357 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.647 ' HB ' HG22 ' A' ' 35' ' ' VAL . 4.1 m -95.44 131.23 42.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.31 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' TYR . . . . . 0.767 ' HB3' HG22 ' A' ' 36' ' ' THR . 7.7 m-85 -107.2 65.86 0.66 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 111.019 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.906 HD13 ' CE1' ' A' ' 66' ' ' PHE . 4.6 mt -32.58 -74.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . 0.604 ' O ' ' C ' ' A' ' 53' ' ' CYS . 0.6 OUTLIER 66.57 4.47 3.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.338 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.665 ' HB2' HG21 ' A' ' 62' ' ' VAL . 34.3 t 25.2 -103.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 108.289 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . 0.564 ' O ' ' CB ' ' A' ' 55' ' ' ASN . 3.2 m-85 -137.72 73.33 1.44 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 110.989 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . 0.564 ' CB ' ' O ' ' A' ' 54' ' ' TYR . 9.6 t30 87.77 8.99 0.16 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 109.297 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . 0.465 ' HA ' HD13 ' A' ' 59' ' ' ILE . 0.1 OUTLIER 67.11 16.8 10.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.328 -179.985 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.56 -13.64 61.06 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.525 1.141 . . . . 0.0 110.308 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.522 ' O ' HG23 ' A' ' 62' ' ' VAL . 0.9 OUTLIER -133.94 5.69 3.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.312 -179.963 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . 0.737 HG13 HG23 ' A' ' 63' ' ' VAL . 1.1 tp -49.22 -53.01 9.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' ASP . . . . . 0.486 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 17.2 t70 -39.9 -37.94 0.63 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.568 1.167 . . . . 0.0 109.271 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 2.7 mmt180 -81.63 -49.34 10.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 110.273 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 1.052 HG13 ' HA ' ' A' ' 30' ' ' VAL . 16.3 t -60.11 -64.55 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.145 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 63' ' ' VAL . . . . . 0.737 HG23 HG13 ' A' ' 59' ' ' ILE . 42.0 t -51.68 -44.32 35.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -57.12 -38.44 85.88 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.485 1.116 . . . . 0.0 110.993 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . 0.566 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.06 -38.56 52.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 0.764 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 66' ' ' PHE . . . . . 0.906 ' CE1' HD13 ' A' ' 51' ' ' LEU . 1.3 m-85 -55.95 -25.07 41.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 110.972 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 22.8 t-20 -65.37 -44.93 86.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.348 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . 0.431 ' HG3' ' N ' ' A' ' 69' ' ' ALA . 6.2 pt20 -76.62 -26.15 54.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 110.268 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . 0.648 ' HB3' ' CE2' ' A' ' 73' ' ' PHE . . . -80.51 -11.08 59.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 109.266 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 2.0 pttp -46.64 -24.77 0.59 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 109.257 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.422 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -72.37 -60.21 4.18 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.547 1.154 . . . . 0.0 110.97 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.533 HG21 HD13 ' A' ' 25' ' ' ILE . 23.6 m -56.87 -44.66 82.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.533 0.784 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 73' ' ' PHE . . . . . 0.848 ' HB3' HD12 ' A' ' 89' ' ' ILE . 20.8 m-30 -55.88 -51.59 67.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 111.011 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . 0.801 ' HA ' HD12 ' A' ' 77' ' ' LEU . 33.2 p -60.03 -35.23 74.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 110.004 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 75' ' ' ARG . . . . . 0.626 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 0.0 OUTLIER -55.88 -44.75 78.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.294 -179.941 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 76' ' ' VAL . . . . . 1.02 HG13 HD22 ' A' ' 16' ' ' LEU . 47.6 t -48.78 -47.93 15.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.148 . . . . 0.0 109.322 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.804 ' HB3' HG21 ' A' ' 87' ' ' VAL . 0.2 OUTLIER -71.82 -34.08 69.04 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.572 1.17 . . . . 0.0 109.297 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.626 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -43.59 -37.96 2.77 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.52 1.138 . . . . 0.0 109.301 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . 0.408 ' C ' ' O ' ' A' ' 78' ' ' ALA . 0.1 OUTLIER -39.08 -29.62 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 109.536 -179.944 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . 0.463 ' N ' ' O ' ' A' ' 78' ' ' ALA . 76.6 m-20 -110.57 -66.88 1.03 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.319 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.64 ' O ' ' CB ' ' A' ' 82' ' ' TYR . 3.4 mm? -86.79 -170.79 3.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 109.266 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.64 ' CB ' ' O ' ' A' ' 81' ' ' LEU . 0.4 OUTLIER 152.19 -48.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.145 . . . . 0.0 110.981 179.974 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 0.747 HD23 ' N ' ' A' ' 84' ' ' ALA . 0.0 OUTLIER -70.11 -111.19 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . 0.747 ' N ' HD23 ' A' ' 83' ' ' LEU . . . -45.02 -20.01 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . 0.771 ' O ' ' HB3' ' A' ' 86' ' ' ALA . 0.8 OUTLIER 90.55 -134.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.32 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 86' ' ' ALA . . . . . 0.771 ' HB3' ' O ' ' A' ' 85' ' ' LYS . . . 96.43 33.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.431 1.082 . . . . 0.0 109.309 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.804 HG21 ' HB3' ' A' ' 77' ' ' LEU . 10.7 p -170.94 157.09 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.469 1.106 . . . . 0.0 109.307 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . 0.437 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 3.1 mt-30 165.39 126.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 110.323 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.848 HD12 ' HB3' ' A' ' 73' ' ' PHE . 85.9 mt -74.57 135.22 27.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.124 . . . . 0.0 109.284 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 33.6 t60 -114.76 136.07 53.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.587 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.573 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.4 p90 -89.72 150.26 22.39 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.532 1.145 . . . . 0.0 111.026 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 0.842 HG21 ' CG2' ' A' ' 48' ' ' THR . 5.1 t -143.63 145.43 22.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.311 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . 0.446 ' O ' ' NH2' ' A' ' 56' ' ' ARG . 0.0 OUTLIER -154.74 -46.27 0.09 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.14 . . . . 0.0 109.316 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 94' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -147.4 29.79 0.94 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 109.303 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 9.8 mmtm -65.63 -11.72 47.08 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.497 1.123 . . . . 0.0 109.333 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . 0.42 ' O ' ' C ' ' A' ' 97' ' ' ILE . . . -81.19 46.28 0.91 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 109.3 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . 0.569 ' O ' HG22 ' A' ' 97' ' ' ILE . 98.4 mt 38.98 64.96 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 0.0 109.294 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 20.3 t0 -80.93 -2.8 49.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 0.0 109.304 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -178.02 68.71 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 1.15 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . 0.565 ' HB3' HG23 ' A' ' 97' ' ' ILE . . . -161.89 162.13 29.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.329 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 111.016 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.487 ' O ' ' C ' ' A' ' 7' ' ' GLU . 4.2 tptt . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . 0.487 ' C ' ' O ' ' A' ' 6' ' ' LYS . 0.9 OUTLIER 31.62 88.81 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 110.247 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 9.9 ttt180 -70.66 -69.88 0.34 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.324 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.687 HD23 ' H ' ' A' ' 10' ' ' GLU . 0.6 OUTLIER -59.86 -50.51 73.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.149 . . . . 0.0 109.274 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.903 ' HA ' HD12 ' A' ' 13' ' ' ILE . 0.2 OUTLIER -46.5 -51.18 15.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.328 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 6.0 m-20 -58.28 -52.07 67.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.27 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -47.87 -36.91 12.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.127 . . . . 0.0 109.339 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.903 HD12 ' HA ' ' A' ' 10' ' ' GLU . 6.5 mt -71.2 -50.54 40.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.553 HD13 ' O ' ' A' ' 10' ' ' GLU . 1.7 mp -50.6 -53.77 11.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 109.296 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 37.7 ttp180 -61.75 -28.31 69.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.412 ' HG ' ' CG1' ' A' ' 76' ' ' VAL . 1.8 tp -57.03 -63.44 1.21 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 1.13 . . . . 0.0 109.346 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.686 HD12 ' CD1' ' A' ' 73' ' ' PHE . 1.6 mm -48.53 -40.95 11.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.269 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . 0.778 ' O ' HG23 ' A' ' 22' ' ' ILE . 1.0 OUTLIER -53.08 -52.03 59.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 109.316 -179.945 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -48.55 -43.11 35.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.548 1.155 . . . . 0.0 110.306 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.523 ' O ' ' N ' ' A' ' 24' ' ' GLU . 0.4 OUTLIER -69.5 -31.07 69.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 110.444 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.547 ' HA ' ' CG1' ' A' ' 25' ' ' ILE . 72.0 t -71.88 -40.71 68.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 109.33 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.778 HG23 ' O ' ' A' ' 18' ' ' ASN . 0.6 OUTLIER -79.21 -29.81 13.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.242 -179.945 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 18.8 t60 -94.29 -5.15 47.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 109.603 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.533 ' O ' ' O ' ' A' ' 21' ' ' VAL . 0.0 OUTLIER -153.34 -152.64 0.43 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 110.259 -179.967 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.82 HG21 ' O ' ' A' ' 29' ' ' THR . 42.7 mm 63.33 63.38 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 109.291 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . 0.476 ' O ' ' N ' ' A' ' 28' ' ' GLU . 1.6 m-85 -34.55 -79.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 110.998 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.591 ' O ' ' N ' ' A' ' 29' ' ' THR . 3.9 m120 -55.2 88.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.498 ' C ' ' O ' ' A' ' 27' ' ' ASN . 6.6 pt-20 -30.64 90.17 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 110.322 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.92 ' O ' HG22 ' A' ' 30' ' ' VAL . 28.6 m -159.91 162.86 34.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 110.371 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' VAL . . . . . 0.92 HG22 ' O ' ' A' ' 29' ' ' THR . 0.8 OUTLIER 81.75 -26.25 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.319 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 0.474 ' HA ' HG11 ' A' ' 21' ' ' VAL . 2.7 tttt -57.46 -28.31 63.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . 0.464 ' CG2' ' SG ' ' A' ' 53' ' ' CYS . 10.1 t -77.1 -45.13 27.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.135 . . . . 0.0 110.403 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . 0.443 ' HA3' HG11 ' A' ' 62' ' ' VAL . . . -63.6 109.54 2.82 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.492 1.12 . . . . 0.0 111.025 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.557 ' C ' HG23 ' A' ' 35' ' ' VAL . 17.1 p80 -114.25 9.57 17.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 0.774 . . . . 0.0 109.629 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.619 HG11 ' CB ' ' A' ' 38' ' ' VAL . 2.3 t 73.16 173.88 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.549 1.155 . . . . 0.0 109.324 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.559 ' H ' HG12 ' A' ' 35' ' ' VAL . 19.2 p -114.74 -21.76 10.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.552 1.157 . . . . 0.0 110.372 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' HIS . . . . . 0.603 ' O ' HG12 ' A' ' 38' ' ' VAL . 18.2 m-70 -160.61 -43.14 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.594 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.798 HG23 ' HA ' ' A' ' 49' ' ' VAL . 0.3 OUTLIER 55.95 122.64 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.974 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . 0.575 ' CG ' ' HB ' ' A' ' 48' ' ' THR . 0.0 OUTLIER -97.98 132.11 43.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.097 . . . . 0.0 109.294 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.48 ' CD2' HG22 ' A' ' 47' ' ' VAL . 1.6 mm? -114.89 120.67 40.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.272 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . 0.448 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 0.3 OUTLIER -156.12 161.17 40.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 110.022 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.606 ' OD2' ' CD2' ' A' ' 46' ' ' HIS . 3.4 t0 78.49 6.81 2.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . 0.785 ' O ' HD12 ' A' ' 44' ' ' LEU . 3.4 t0 81.76 39.09 0.06 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 109.286 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.785 HD12 ' O ' ' A' ' 43' ' ' ASP . 0.3 OUTLIER 89.27 -31.24 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.459 1.099 . . . . 0.0 109.314 -179.994 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.657 HD21 HD13 ' A' ' 81' ' ' LEU . 48.5 mt -45.75 -25.27 0.47 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.113 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.606 ' CD2' ' OD2' ' A' ' 42' ' ' ASP . 15.8 m-70 -126.97 106.28 9.19 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.117 . . . . 0.0 109.594 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' VAL . . . . . 0.48 HG22 ' CD2' ' A' ' 40' ' ' LEU . 6.2 t -127.26 108.77 19.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.292 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.747 HG23 ' CG2' ' A' ' 92' ' ' VAL . 2.8 m -101.53 102.41 13.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.362 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.798 ' HA ' HG23 ' A' ' 38' ' ' VAL . 21.2 m -91.23 116.51 32.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.289 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' TYR . . . . . 0.463 ' HA ' ' O ' ' A' ' 92' ' ' VAL . 2.7 m-30 -68.2 -39.01 82.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.467 1.105 . . . . 0.0 110.963 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.598 ' CD1' ' CD2' ' A' ' 66' ' ' PHE . 40.9 mt 59.77 117.21 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.494 1.122 . . . . 0.0 109.323 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . 0.555 ' CB ' ' CG2' ' A' ' 36' ' ' THR . 0.1 OUTLIER -128.26 1.62 5.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.442 1.089 . . . . 0.0 109.31 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.911 ' HB2' HG21 ' A' ' 62' ' ' VAL . 40.8 t 39.63 -106.07 0.05 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.137 . . . . 0.0 108.284 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . 0.447 ' N ' ' SG ' ' A' ' 53' ' ' CYS . 1.3 m-85 -106.23 -52.15 2.85 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 110.955 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -156.19 24.27 0.36 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . 0.423 ' HA ' ' HB ' ' A' ' 59' ' ' ILE . 0.0 OUTLIER 75.82 0.58 3.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 110.297 179.993 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 8.1 mt-10 -81.58 -15.16 55.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.326 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.522 ' O ' HG23 ' A' ' 62' ' ' VAL . 1.1 mt-30 -118.25 -8.74 10.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.563 1.164 . . . . 0.0 110.279 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . 0.796 HG13 HG23 ' A' ' 63' ' ' VAL . 1.2 tp -44.47 -52.1 1.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 109.332 179.921 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' ASP . . . . . 0.488 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 81.9 m-20 -38.61 -38.29 0.39 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.154 . . . . 0.0 109.255 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 8.2 mmm-85 -82.79 -42.03 18.4 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.135 . . . . 0.0 110.323 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 0.911 HG21 ' HB2' ' A' ' 53' ' ' CYS . 3.8 t -65.21 -62.67 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 63' ' ' VAL . . . . . 0.796 HG23 HG13 ' A' ' 59' ' ' ILE . 55.9 t -55.45 -37.29 44.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.443 1.089 . . . . 0.0 109.349 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -61.37 -39.51 97.36 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.486 1.116 . . . . 0.0 111.009 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . 0.73 ' HB3' HG12 ' A' ' 30' ' ' VAL . . . -77.18 -40.47 45.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 0.772 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 66' ' ' PHE . . . . . 0.627 ' CD1' ' CE2' ' A' ' 73' ' ' PHE . 1.6 m-85 -55.88 -24.88 39.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 110.994 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 19.3 t-20 -71.87 -46.85 56.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -74.24 -10.44 59.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 110.272 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . 0.776 ' HB3' ' CE2' ' A' ' 73' ' ' PHE . . . -83.57 -77.54 0.25 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.466 1.104 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . 0.564 ' O ' ' C ' ' A' ' 71' ' ' GLY . 1.0 OUTLIER 33.34 -93.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 109.338 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.564 ' C ' ' O ' ' A' ' 70' ' ' LYS . . . -23.0 -52.97 0.02 OUTLIER Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.52 1.137 . . . . 0.0 110.981 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.725 HG23 ' H ' ' A' ' 73' ' ' PHE . 3.8 m -56.34 -65.15 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.535 0.786 . . . . 0.0 109.273 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 73' ' ' PHE . . . . . 0.776 ' CE2' ' HB3' ' A' ' 69' ' ' ALA . 12.1 m-85 -48.06 -50.43 28.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.509 1.131 . . . . 0.0 110.978 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 79.6 p -61.04 -24.12 65.95 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 110.003 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 75' ' ' ARG . . . . . 0.684 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 0.9 OUTLIER -70.83 -36.91 73.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.445 1.091 . . . . 0.0 110.31 179.961 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 76' ' ' VAL . . . . . 0.412 ' CG1' ' HG ' ' A' ' 16' ' ' LEU . 73.8 t -54.44 -60.94 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 109.329 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.874 HD22 ' CG2' ' A' ' 87' ' ' VAL . 0.7 OUTLIER -61.18 -30.19 70.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.452 1.095 . . . . 0.0 109.312 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.684 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -49.49 -44.56 46.18 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.098 . . . . 0.0 109.265 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -42.67 -29.25 0.28 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.632 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 45.0 m-20 -103.03 -82.75 0.49 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.657 HD13 HD21 ' A' ' 45' ' ' LEU . 6.0 mt -92.51 124.79 36.81 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.502 ' CD2' ' HB1' ' A' ' 78' ' ' ALA . 5.4 t80 -125.35 99.24 5.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.983 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 0.622 HD23 ' N ' ' A' ' 85' ' ' LYS . 6.3 tt -163.26 156.87 19.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.327 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -50.5 -78.04 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . 0.622 ' N ' HD23 ' A' ' 83' ' ' LEU . 4.8 mmtp -83.19 71.14 10.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 86' ' ' ALA . . . . . 0.693 ' O ' HG12 ' A' ' 87' ' ' VAL . . . -165.42 81.14 0.33 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 1.146 . . . . 0.0 109.293 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.874 ' CG2' HD22 ' A' ' 77' ' ' LEU . 0.4 OUTLIER 85.78 169.67 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.154 . . . . 0.0 109.303 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . 0.505 ' CB ' ' O ' ' A' ' 87' ' ' VAL . 0.3 OUTLIER 160.37 -24.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 0.0 110.299 179.963 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.563 ' CD1' HD11 ' A' ' 17' ' ' ILE . 4.7 mt 68.91 118.27 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 2.2 t-160 -127.9 142.97 51.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.546 1.154 . . . . 0.0 109.609 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.537 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.6 p90 -91.84 156.05 17.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 0.0 111.024 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 0.747 ' CG2' HG23 ' A' ' 48' ' ' THR . 60.0 t -154.77 79.1 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.472 1.108 . . . . 0.0 109.31 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . 0.534 ' C ' ' O ' ' A' ' 92' ' ' VAL . 6.1 ptpt -30.12 -45.86 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 94' ' ' ASP . . . . . 0.466 ' CB ' ' O ' ' A' ' 93' ' ' LYS . 2.4 p30 158.99 52.59 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.45 1.093 . . . . 0.0 109.332 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.419 ' HB2' ' O ' ' A' ' 94' ' ' ASP . 0.0 OUTLIER 75.25 -51.71 0.66 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 109.295 -179.978 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . 0.424 ' O ' HG23 ' A' ' 97' ' ' ILE . . . -170.56 -48.12 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 0.0 109.284 -179.959 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . 0.424 HG23 ' O ' ' A' ' 96' ' ' ALA . 1.3 pt -154.18 27.56 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.31 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . 0.462 ' CA ' ' HB2' ' A' ' 94' ' ' ASP . 6.0 t70 45.92 29.6 0.76 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.278 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 45.29 78.85 0.06 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.266 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . 0.561 ' O ' ' CB ' ' A' ' 101' ' ' MET . . . -138.55 -67.4 0.47 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 101' ' ' MET . . . . . 0.561 ' CB ' ' O ' ' A' ' 100' ' ' ALA . 4.0 tpt . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 111.019 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.462 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 2.4 tttt . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.306 -0.628 . . . . 0.0 109.306 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . 0.462 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 2.9 mt-10 -167.9 54.61 0.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 110.336 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 33.5 mtt180 42.0 -151.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 110.311 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 1.015 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.4 OUTLIER -44.26 -40.62 5.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.302 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.437 ' CB ' ' O ' ' A' ' 7' ' ' GLU . 0.2 OUTLIER -42.08 -73.26 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 110.312 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 14.4 t-20 -46.04 -31.28 2.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 0.0 109.296 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' ASP . . . . . 0.529 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 0.8 OUTLIER -62.34 -50.27 72.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.519 1.137 . . . . 0.0 109.315 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 1.015 HD12 ' O ' ' A' ' 9' ' ' LEU . 4.1 mp -61.83 -35.93 70.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.279 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.646 HD11 HG11 ' A' ' 38' ' ' VAL . 1.1 mp -63.36 -48.83 85.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.286 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 6.9 ttt180 -69.01 -16.93 63.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 110.296 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.975 HD12 ' CG1' ' A' ' 76' ' ' VAL . 0.5 OUTLIER -66.68 -68.62 0.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.264 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.818 HD12 ' CD1' ' A' ' 73' ' ' PHE . 1.8 mm -55.69 -26.92 20.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 109.304 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . 0.738 ' O ' HG23 ' A' ' 22' ' ' ILE . 6.2 t30 -68.12 -53.12 27.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.574 ' O ' HG13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -55.02 -22.22 14.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 110.273 180.0 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.698 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.6 OUTLIER -78.56 -69.89 0.53 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.376 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.698 ' N ' HG22 ' A' ' 20' ' ' THR . 98.2 t -33.53 -49.55 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.118 . . . . 0.0 109.307 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.738 HG23 ' O ' ' A' ' 18' ' ' ASN . 1.1 pp -53.74 107.19 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.3 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.551 ' CB ' ' O ' ' A' ' 22' ' ' ILE . 2.2 t-160 91.89 -16.56 0.16 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.6 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.472 ' N ' ' O ' ' A' ' 21' ' ' VAL . 1.0 OUTLIER -113.87 177.71 4.54 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.789 ' CD1' ' HB1' ' A' ' 69' ' ' ALA . 4.1 mm 74.46 85.18 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.472 1.107 . . . . 0.0 109.281 179.932 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -36.84 121.61 0.78 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 111.021 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.43 ' O ' ' C ' ' A' ' 28' ' ' GLU . 0.2 OUTLIER 61.82 95.14 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 109.335 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.43 ' C ' ' O ' ' A' ' 27' ' ' ASN . 1.0 OUTLIER -35.64 121.79 0.63 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 110.311 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.532 HG22 ' N ' ' A' ' 30' ' ' VAL . 0.9 OUTLIER -146.59 -69.69 0.25 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 110.384 -179.962 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' VAL . . . . . 1.055 ' HA ' HG13 ' A' ' 62' ' ' VAL . 2.4 m -60.0 -15.24 8.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.32 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 0.509 ' HA ' HG11 ' A' ' 21' ' ' VAL . 0.1 OUTLIER -51.36 -19.69 1.43 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 109.288 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . 0.518 HG22 ' O ' ' A' ' 29' ' ' THR . 9.6 t -82.3 -52.17 7.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 110.381 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . 0.485 ' N ' HG23 ' A' ' 32' ' ' THR . . . -57.3 147.59 34.96 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.566 1.166 . . . . 0.0 110.976 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 19.7 p-80 -138.28 11.92 2.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 0.776 . . . . 0.0 109.615 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 1.01 HG11 HG23 ' A' ' 38' ' ' VAL . 11.4 t 70.22 -58.71 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.111 . . . . 0.0 109.264 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.879 HG22 ' O ' ' A' ' 35' ' ' VAL . 1.0 OUTLIER 69.0 24.15 6.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.158 . . . . 0.0 110.415 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' HIS . . . . . 0.407 ' O ' ' O ' ' A' ' 38' ' ' VAL . 0.1 OUTLIER -161.98 -84.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 0.0 109.572 -179.973 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 1.01 HG23 HG11 ' A' ' 35' ' ' VAL . 1.0 OUTLIER 61.81 128.26 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.107 . . . . 0.0 109.302 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . 0.417 ' CB ' ' HB ' ' A' ' 48' ' ' THR . 0.0 OUTLIER -119.55 148.55 43.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.315 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.833 HD11 HD23 ' A' ' 44' ' ' LEU . 1.1 mm? -101.32 102.18 12.98 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.519 1.137 . . . . 0.0 109.351 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . 0.782 ' O ' ' O ' ' A' ' 42' ' ' ASP . 57.8 m -87.29 106.82 18.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 110.05 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.782 ' O ' ' O ' ' A' ' 41' ' ' SER . 4.7 m-20 18.12 110.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.092 . . . . 0.0 109.307 -179.914 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . 0.893 ' O ' HD12 ' A' ' 44' ' ' LEU . 27.8 m-20 53.2 45.38 28.72 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.477 1.111 . . . . 0.0 109.268 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.893 HD12 ' O ' ' A' ' 43' ' ' ASP . 0.0 OUTLIER 37.66 27.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 179.927 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.564 ' HB2' ' O ' ' A' ' 42' ' ' ASP . 0.9 OUTLIER -61.98 -12.63 19.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.117 . . . . 0.0 109.329 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.538 ' HB2' ' CB ' ' A' ' 41' ' ' SER . 50.7 m-70 -159.43 94.24 1.16 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.617 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 62.9 t -79.36 104.24 7.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 1.012 HG23 HG21 ' A' ' 92' ' ' VAL . 61.6 m -78.91 94.29 5.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 0.0 110.434 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.864 HG22 ' O ' ' A' ' 90' ' ' HIS . 28.2 m -88.63 115.61 28.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.271 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' TYR . . . . . 0.707 ' CE1' HG22 ' A' ' 48' ' ' THR . 11.3 m-85 -95.32 58.61 2.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 110.969 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.713 ' C ' HD11 ' A' ' 59' ' ' ILE . 55.5 mt -40.49 124.24 1.95 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 109.304 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . 0.716 ' O ' ' C ' ' A' ' 53' ' ' CYS . 26.7 t70 -131.0 6.77 4.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.246 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.952 ' SG ' HD12 ' A' ' 59' ' ' ILE . 38.3 m 8.74 72.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.571 1.169 . . . . 0.0 108.338 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . 0.702 ' CD1' ' C ' ' A' ' 53' ' ' CYS . 0.1 OUTLIER 38.02 72.4 0.13 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.464 1.102 . . . . 0.0 110.988 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . 0.585 ' O ' ' CB ' ' A' ' 56' ' ' ARG . 1.8 t-20 86.0 -18.32 0.35 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . 0.585 ' CB ' ' O ' ' A' ' 55' ' ' ASN . 0.1 OUTLIER 90.96 21.95 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 110.343 -179.953 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 15.8 mt-10 -64.44 -17.94 64.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 110.311 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.631 ' O ' HG23 ' A' ' 62' ' ' VAL . 0.0 OUTLIER -127.34 0.14 6.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 110.291 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . 0.952 HD12 ' SG ' ' A' ' 53' ' ' CYS . 0.2 OUTLIER -48.42 -53.13 6.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 0.0 109.342 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' ASP . . . . . 0.518 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.3 OUTLIER -38.43 -42.6 0.75 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 9.3 mmt85 -80.38 -42.55 22.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 110.295 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 1.055 HG13 ' HA ' ' A' ' 30' ' ' VAL . 23.5 t -64.82 -67.65 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 109.302 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 63' ' ' VAL . . . . . 0.72 HG23 HG13 ' A' ' 59' ' ' ILE . 11.1 t -44.54 -45.58 2.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 109.275 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -55.03 -42.65 81.77 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.514 1.134 . . . . 0.0 110.961 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . 0.698 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -74.4 -37.73 63.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 0.772 . . . . 0.0 109.286 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 66' ' ' PHE . . . . . 0.642 ' CD1' HG12 ' A' ' 62' ' ' VAL . 1.9 m-85 -55.74 -24.49 35.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 110.989 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -68.43 -57.45 5.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.329 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 12.1 mt-30 -76.71 0.99 18.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 110.315 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . 0.789 ' HB1' ' CD1' ' A' ' 25' ' ' ILE . . . -108.22 -8.93 15.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.265 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -52.84 -19.33 2.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -75.59 -56.29 4.66 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.505 1.128 . . . . 0.0 110.986 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.57 HG22 ' O ' ' A' ' 69' ' ' ALA . 14.4 m -56.58 -42.74 76.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.504 0.767 . . . . 0.0 109.288 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 73' ' ' PHE . . . . . 0.818 ' CD1' HD12 ' A' ' 17' ' ' ILE . 19.7 m-30 -58.53 -49.39 77.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 110.983 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . 0.4 ' CB ' ' HG2' ' A' ' 88' ' ' GLN . 64.1 p -61.6 -36.75 81.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 110.007 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 75' ' ' ARG . . . . . 0.617 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 1.8 ttt85 -58.46 -32.91 69.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.107 . . . . 0.0 110.293 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 76' ' ' VAL . . . . . 0.975 ' CG1' HD12 ' A' ' 16' ' ' LEU . 74.2 t -59.45 -68.77 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 109.28 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.894 HD11 HG13 ' A' ' 89' ' ' ILE . 1.0 OUTLIER -53.07 -23.44 7.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 109.268 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.617 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -65.93 -57.65 7.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 43.1 t-80 -71.78 -3.78 24.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.599 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -90.56 -68.63 0.77 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 0.0 109.302 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.434 ' O ' ' O ' ' A' ' 82' ' ' TYR . 60.2 mt -116.23 -114.46 0.33 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.281 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.614 ' CD2' ' O ' ' A' ' 85' ' ' LYS . 0.4 OUTLIER -43.93 171.86 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 111.0 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 0.582 ' O ' ' HB1' ' A' ' 78' ' ' ALA . 0.5 OUTLIER -70.91 -36.17 72.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.337 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . 0.427 ' O ' ' O ' ' A' ' 87' ' ' VAL . . . -175.51 -45.51 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.315 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . 0.614 ' O ' ' CD2' ' A' ' 82' ' ' TYR . 3.0 mptp? -73.91 170.6 15.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 86' ' ' ALA . . . . . 0.479 ' O ' ' HB ' ' A' ' 87' ' ' VAL . . . 69.81 7.7 6.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.307 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.788 ' CG2' HD22 ' A' ' 77' ' ' LEU . 5.8 p 177.22 108.48 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 109.261 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . 0.409 ' O ' ' O ' ' A' ' 89' ' ' ILE . 1.4 mt-30 -137.36 22.98 2.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.277 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.894 HG13 HD11 ' A' ' 77' ' ' LEU . 0.2 OUTLIER 61.48 142.19 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.284 179.981 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . 0.864 ' O ' HG22 ' A' ' 49' ' ' VAL . 3.6 t60 -105.44 144.38 32.29 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.57 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.571 ' CE2' ' HB3' ' A' ' 66' ' ' PHE . 0.3 OUTLIER -105.99 127.13 52.95 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 111.001 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 1.012 HG21 HG23 ' A' ' 48' ' ' THR . 5.1 t -139.2 149.56 23.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 109.279 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . 0.4 ' O ' ' OD1' ' A' ' 94' ' ' ASP . 1.8 mttt -125.27 -52.98 1.62 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.277 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 94' ' ' ASP . . . . . 0.416 ' OD1' ' NH2' ' A' ' 56' ' ' ARG . 4.4 m-20 -166.09 60.85 0.1 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -86.17 47.38 1.45 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.548 1.155 . . . . 0.0 109.309 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -160.34 28.05 0.16 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 109.345 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . 0.493 HG23 ' N ' ' A' ' 98' ' ' ASP . 0.6 OUTLIER -73.89 -53.38 17.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.282 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . 0.493 ' N ' HG23 ' A' ' 97' ' ' ILE . 0.5 OUTLIER 169.72 -31.5 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 109.32 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 99' ' ' ASN . . . . . 0.621 ' O ' ' HB3' ' A' ' 100' ' ' ALA . 4.1 t30 -166.8 39.78 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.331 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . 0.621 ' HB3' ' O ' ' A' ' 99' ' ' ASN . . . 78.59 159.97 0.19 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 111.044 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 2.8 mtpp . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . 0.549 ' HG2' ' N ' ' A' ' 8' ' ' ARG . 0.6 OUTLIER -174.55 -56.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.273 -179.951 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.549 ' N ' ' HG2' ' A' ' 7' ' ' GLU . 3.1 mtp180 45.73 -173.47 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 110.309 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 1.002 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.3 OUTLIER -58.29 -24.41 59.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.326 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -53.05 -62.51 1.61 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 110.279 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . 0.477 ' CB ' ' HG3' ' A' ' 7' ' ' GLU . 0.9 OUTLIER -59.7 -29.76 68.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 -180.0 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 5.5 t0 -61.38 -48.84 79.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 1.002 HD12 ' O ' ' A' ' 9' ' ' LEU . 2.7 mp -59.53 -58.03 8.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.8 mp -47.71 -46.97 11.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.309 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 18.4 ttp85 -65.07 -24.43 67.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.548 1.155 . . . . 0.0 110.325 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.597 HD23 HG12 ' A' ' 76' ' ' VAL . 2.7 tp -61.87 -59.71 4.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 0.0 109.323 179.943 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.743 HD11 HD13 ' A' ' 89' ' ' ILE . 2.1 mm -53.27 -37.86 29.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.116 . . . . 0.0 109.278 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 9.7 t-20 -62.68 -41.07 98.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.2 -39.35 66.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 110.299 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.506 ' O ' ' CG ' ' A' ' 24' ' ' GLU . 0.4 OUTLIER -77.24 -36.77 54.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 110.404 -179.984 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.648 HG22 HG13 ' A' ' 25' ' ' ILE . 71.5 t -71.04 -4.81 4.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.547 1.154 . . . . 0.0 109.332 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.482 HD13 ' HA ' ' A' ' 22' ' ' ILE . 8.9 mm -47.01 -62.49 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.292 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 4.6 t60 -155.03 37.8 0.4 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.606 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.506 ' CG ' ' O ' ' A' ' 20' ' ' THR . 11.6 mm-40 -113.87 -16.66 12.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 110.279 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.706 HD12 ' HB1' ' A' ' 69' ' ' ALA . 6.9 mm -99.4 67.13 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . 0.577 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 11.6 m-85 -35.87 143.83 0.06 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 111.028 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.577 ' CB ' ' O ' ' A' ' 26' ' ' TYR . 25.9 t30 88.73 -19.78 0.19 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 109.304 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.476 ' O ' ' O ' ' A' ' 27' ' ' ASN . 1.2 tt0 47.89 103.08 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 110.287 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 1.028 ' O ' HG22 ' A' ' 32' ' ' THR . 0.9 OUTLIER -146.12 -74.47 0.22 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.142 . . . . 0.0 110.379 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' VAL . . . . . 0.977 ' HA ' HG13 ' A' ' 62' ' ' VAL . 10.3 m -39.39 -29.83 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.289 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 0.467 ' N ' ' C ' ' A' ' 29' ' ' THR . 1.1 tttt -50.68 -21.56 1.66 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 109.279 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . 1.028 HG22 ' O ' ' A' ' 29' ' ' THR . 3.3 t -81.16 -34.13 32.64 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.112 . . . . 0.0 110.436 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . 0.511 ' O ' ' CB ' ' A' ' 34' ' ' HIS . . . -33.79 -86.4 0.01 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.493 1.12 . . . . 0.0 110.986 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.691 ' O ' ' C ' ' A' ' 35' ' ' VAL . 0.4 OUTLIER 88.24 62.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 0.757 . . . . 0.0 109.602 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.919 ' O ' HG22 ' A' ' 36' ' ' THR . 65.2 t -11.68 -73.05 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.333 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.919 HG22 ' O ' ' A' ' 35' ' ' VAL . 11.1 t 56.2 28.68 13.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 110.403 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' HIS . . . . . 0.679 ' H ' HG12 ' A' ' 35' ' ' VAL . 0.1 OUTLIER -168.94 -81.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.652 179.969 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.887 HG23 HG11 ' A' ' 35' ' ' VAL . 1.0 OUTLIER 64.02 146.88 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 0.0 109.278 179.935 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . 0.465 ' HA ' ' CE ' ' A' ' 39' ' ' LYS . 0.0 OUTLIER -127.47 86.79 2.53 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.896 HD12 ' O ' ' A' ' 43' ' ' ASP . 1.6 mm? -67.13 90.15 0.2 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.281 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . 0.501 ' O ' ' CB ' ' A' ' 42' ' ' ASP . 43.9 m -87.22 130.26 34.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 109.978 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.501 ' CB ' ' O ' ' A' ' 41' ' ' SER . 2.0 t0 82.21 -68.85 0.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.284 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . 0.896 ' O ' HD12 ' A' ' 40' ' ' LEU . 0.5 OUTLIER -169.75 -49.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 1.021 HD13 HD11 ' A' ' 81' ' ' LEU . 0.4 OUTLIER -174.52 29.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.478 HD23 ' H ' ' A' ' 87' ' ' VAL . 5.3 mt -104.04 -30.32 10.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.12 . . . . 0.0 109.305 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.48 ' CB ' ' HB2' ' A' ' 41' ' ' SER . 2.0 m-70 -126.06 88.41 2.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.606 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' VAL . . . . . 0.423 HG22 HD22 ' A' ' 40' ' ' LEU . 54.9 t -100.12 109.0 23.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.45 1.094 . . . . 0.0 109.308 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.802 HG23 HG21 ' A' ' 92' ' ' VAL . 1.1 m -97.99 100.35 11.68 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.123 . . . . 0.0 110.366 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.774 HG23 HD21 ' A' ' 51' ' ' LEU . 20.8 m -82.12 136.59 22.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 109.292 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' TYR . . . . . 0.634 ' O ' ' N ' ' A' ' 52' ' ' ASP . 4.2 m-85 -99.77 -4.6 30.26 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.55 1.156 . . . . 0.0 110.974 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.867 HD22 ' CZ ' ' A' ' 66' ' ' PHE . 1.1 mt 53.77 -78.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . 0.72 ' O ' ' C ' ' A' ' 53' ' ' CYS . 3.2 t70 78.85 6.04 2.3 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.318 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.835 ' HB2' HG21 ' A' ' 62' ' ' VAL . 13.3 t 9.18 -99.85 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.105 . . . . 0.0 108.266 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . 0.485 ' N ' ' SG ' ' A' ' 53' ' ' CYS . 2.4 m-85 -142.83 72.04 1.36 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.507 1.13 . . . . 0.0 110.998 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . 0.429 ' CB ' ' O ' ' A' ' 54' ' ' TYR . 1.1 t30 77.51 17.67 1.43 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 109.306 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . 0.636 ' HG3' HD13 ' A' ' 59' ' ' ILE . 0.0 OUTLIER 66.35 26.0 10.31 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.506 1.129 . . . . 0.0 110.277 179.964 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 -82.04 -24.71 35.18 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.459 1.099 . . . . 0.0 110.334 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.426 ' O ' ' N ' ' A' ' 61' ' ' ARG . 0.5 OUTLIER -123.25 2.25 9.16 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.522 1.139 . . . . 0.0 110.301 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . 0.752 HG13 HG23 ' A' ' 63' ' ' VAL . 1.1 tp -43.16 -51.34 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.438 1.086 . . . . 0.0 109.266 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' ASP . . . . . 0.484 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.2 OUTLIER -40.05 -38.43 0.73 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.255 -179.957 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . 0.426 ' N ' ' O ' ' A' ' 58' ' ' GLN . 3.0 mmm180 -80.18 -42.46 23.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.441 1.088 . . . . 0.0 110.289 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 0.977 HG13 ' HA ' ' A' ' 30' ' ' VAL . 21.6 t -65.7 -65.3 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 63' ' ' VAL . . . . . 0.752 HG23 HG13 ' A' ' 59' ' ' ILE . 95.2 t -50.88 -38.94 18.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.313 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -61.97 -35.08 90.87 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.489 1.118 . . . . 0.0 111.058 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . 0.585 ' HB3' ' CG1' ' A' ' 30' ' ' VAL . . . -77.11 -42.76 36.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 0.749 . . . . 0.0 109.32 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 66' ' ' PHE . . . . . 0.867 ' CZ ' HD22 ' A' ' 51' ' ' LEU . 3.7 m-85 -56.38 -23.49 38.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 110.946 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 53.7 t30 -76.86 41.5 0.28 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.287 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . 0.474 ' CG ' ' O ' ' A' ' 65' ' ' ALA . 8.1 pt20 178.64 -29.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 110.357 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . 0.706 ' HB1' HD12 ' A' ' 25' ' ' ILE . . . -76.02 -19.79 58.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 3.0 pttp -47.99 -21.4 0.44 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 109.339 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.439 ' N ' ' C ' ' A' ' 69' ' ' ALA . . . -61.85 -51.81 54.66 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.523 1.139 . . . . 0.0 110.982 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.726 ' O ' HG23 ' A' ' 76' ' ' VAL . 16.3 m -71.53 -40.78 72.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.51 0.771 . . . . 0.0 109.35 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 73' ' ' PHE . . . . . 0.632 ' CD1' HD12 ' A' ' 17' ' ' ILE . 17.8 m-30 -57.08 -56.73 17.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 111.018 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . 0.496 ' O ' ' CB ' ' A' ' 78' ' ' ALA . 8.4 m -58.27 -28.95 65.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 0.0 110.034 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 75' ' ' ARG . . . . . . . . . . . . . 4.0 ttm180 -73.12 -25.84 61.0 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.089 . . . . 0.0 110.298 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 76' ' ' VAL . . . . . 0.726 HG23 ' O ' ' A' ' 72' ' ' VAL . 84.1 t -65.25 -57.23 11.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 1.064 HD13 HG22 ' A' ' 87' ' ' VAL . 0.4 OUTLIER -71.18 -43.15 68.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 109.292 -179.971 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.496 ' CB ' ' O ' ' A' ' 74' ' ' SER . . . -53.03 -41.03 64.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 0.0 109.275 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . 0.415 ' C ' ' O ' ' A' ' 78' ' ' ALA . 20.2 t-160 -38.27 -31.02 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.639 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . 0.454 ' N ' ' O ' ' A' ' 78' ' ' ALA . 4.2 m-20 -119.76 -73.84 0.63 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.346 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 1.021 HD11 HD13 ' A' ' 44' ' ' LEU . 0.1 OUTLIER -38.0 -90.98 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.334 179.995 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.47 ' O ' ' HB3' ' A' ' 83' ' ' LEU . 0.4 OUTLIER 71.27 -139.9 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.095 . . . . 0.0 111.003 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 0.845 HD23 ' N ' ' A' ' 84' ' ' ALA . 7.2 tt 71.32 165.06 0.29 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . 0.845 ' N ' HD23 ' A' ' 83' ' ' LEU . . . -29.4 -68.16 0.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . 0.518 ' H ' HD23 ' A' ' 83' ' ' LEU . 0.0 OUTLIER -52.51 -76.6 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 86' ' ' ALA . . . . . 0.495 ' HB2' ' O ' ' A' ' 83' ' ' LEU . . . 62.84 94.61 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 109.288 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 1.064 HG22 HD13 ' A' ' 77' ' ' LEU . 0.2 OUTLIER -35.42 140.89 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 109.341 179.969 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . 0.475 ' HA ' ' CB ' ' A' ' 74' ' ' SER . 0.6 OUTLIER -125.88 -1.26 7.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 110.325 179.978 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.743 HD13 HD11 ' A' ' 17' ' ' ILE . 1.6 mt 60.64 129.89 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . 0.409 ' O ' ' HA ' ' A' ' 48' ' ' THR . 20.6 t60 -117.01 124.39 49.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.588 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.651 ' CD1' HG13 ' A' ' 63' ' ' VAL . 8.0 p90 -74.09 147.8 42.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.984 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 0.802 HG21 HG23 ' A' ' 48' ' ' THR . 44.2 t -153.73 165.09 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.493 1.121 . . . . 0.0 109.283 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . 0.478 ' N ' HG12 ' A' ' 92' ' ' VAL . 0.0 OUTLIER -124.68 -53.28 1.68 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.145 . . . . 0.0 109.331 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 94' ' ' ASP . . . . . 0.406 ' O ' ' C ' ' A' ' 95' ' ' LYS . 5.9 t0 -157.28 50.68 0.46 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.11 . . . . 0.0 109.256 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 94' ' ' ASP . 22.2 tttt 39.77 54.07 2.54 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.105 . . . . 0.0 109.312 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . 0.528 ' O ' ' N ' ' A' ' 99' ' ' ASN . . . 53.33 65.07 1.62 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . 0.712 HD12 ' H ' ' A' ' 100' ' ' ALA . 1.4 pp 33.08 69.55 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.337 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . 0.492 ' O ' ' C ' ' A' ' 99' ' ' ASN . 54.9 m-20 38.07 46.6 0.85 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.276 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 99' ' ' ASN . . . . . 0.528 ' N ' ' O ' ' A' ' 96' ' ' ALA . 3.4 m120 33.46 60.46 0.48 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.337 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . 0.712 ' H ' HD12 ' A' ' 97' ' ' ILE . . . -112.43 163.0 14.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 2.1 ttp . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 111.015 -179.979 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.538 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 3.1 tptm . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . 0.538 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 20.0 mt-10 -166.65 -71.16 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 110.31 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 65.18 -152.67 0.27 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.296 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.719 ' O ' HD12 ' A' ' 13' ' ' ILE . 0.6 OUTLIER -68.8 -34.17 75.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.565 ' O ' HD13 ' A' ' 14' ' ' ILE . 0.3 OUTLIER -46.58 -53.75 10.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 110.306 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . 0.468 ' O ' ' C ' ' A' ' 12' ' ' ASP . 2.7 t30 -66.17 -56.82 9.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.314 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' ASP . . . . . 0.468 ' C ' ' O ' ' A' ' 11' ' ' ASN . 0.6 OUTLIER -35.34 -39.8 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.421 1.075 . . . . 0.0 109.297 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.719 HD12 ' O ' ' A' ' 9' ' ' LEU . 4.9 mt -71.33 -56.47 10.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.565 HD13 ' O ' ' A' ' 10' ' ' GLU . 1.7 mp -47.88 -55.16 2.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.296 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.2 ttm180 -61.34 -26.94 68.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 110.273 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.688 HD23 ' CG1' ' A' ' 76' ' ' VAL . 2.1 tp -58.17 -72.72 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.329 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.563 HD11 ' CD1' ' A' ' 89' ' ' ILE . 1.3 mm -46.93 -29.1 1.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 -65.27 -53.18 47.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.337 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.16 -26.55 11.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 110.29 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.698 HG22 ' N ' ' A' ' 21' ' ' VAL . 0.6 OUTLIER -72.67 -70.45 0.35 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 110.387 179.965 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.698 ' N ' HG22 ' A' ' 20' ' ' THR . 22.0 t -40.98 -26.77 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 0.0 109.281 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.474 ' HA ' HD13 ' A' ' 22' ' ' ILE . 9.3 mm -68.38 -60.46 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.095 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -94.15 20.77 7.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.433 1.083 . . . . 0.0 109.61 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.514 ' N ' ' O ' ' A' ' 20' ' ' THR . 11.8 mp0 -153.06 -174.63 5.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 0.0 110.281 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.874 HG22 HD21 ' A' ' 27' ' ' ASN . 1.9 mm 53.46 65.27 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . 0.508 ' O ' ' CG ' ' A' ' 27' ' ' ASN . 8.4 m-85 -62.79 93.44 0.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 111.007 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.874 HD21 HG22 ' A' ' 25' ' ' ILE . 0.1 OUTLIER 155.11 0.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 109.332 -179.962 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.497 ' N ' HD22 ' A' ' 27' ' ' ASN . 15.8 pt-20 36.52 41.86 0.18 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 110.25 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.845 HG23 ' HG3' ' A' ' 61' ' ' ARG . 0.8 OUTLIER -85.75 -76.31 0.34 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.531 1.145 . . . . 0.0 110.389 -179.984 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' VAL . . . . . 1.038 ' HA ' HG13 ' A' ' 62' ' ' VAL . 2.9 m -46.0 -25.25 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 0.429 ' N ' ' C ' ' A' ' 29' ' ' THR . 0.0 OUTLIER -54.71 -17.89 3.98 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.531 1.145 . . . . 0.0 109.252 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . 0.723 HG22 ' O ' ' A' ' 29' ' ' THR . 8.5 t -75.09 -42.43 56.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.38 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . 0.51 ' O ' ' CB ' ' A' ' 34' ' ' HIS . . . -53.23 -84.97 0.02 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.478 1.112 . . . . 0.0 110.99 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.51 ' CB ' ' O ' ' A' ' 33' ' ' GLY . 4.1 t-80 88.6 4.22 0.23 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 0.753 . . . . 0.0 109.565 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.81 HG11 HG23 ' A' ' 38' ' ' VAL . 7.1 t 67.24 -68.63 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.332 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.76 HG23 ' C ' ' A' ' 35' ' ' VAL . 0.7 OUTLIER 67.74 11.55 8.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 110.397 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -151.75 -80.9 0.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 109.605 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.816 HG23 HG12 ' A' ' 49' ' ' VAL . 0.5 OUTLIER 66.16 124.32 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.88 98.15 6.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.276 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.587 HD22 HG22 ' A' ' 47' ' ' VAL . 0.4 OUTLIER -62.65 98.03 0.11 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 179.952 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . 0.489 ' CB ' ' O ' ' A' ' 46' ' ' HIS . 2.5 t -87.15 125.4 34.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 110.011 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.451 ' HB2' ' O ' ' A' ' 41' ' ' SER . 0.5 OUTLIER 66.48 -87.88 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 109.294 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . 0.458 ' O ' ' CB ' ' A' ' 44' ' ' LEU . 5.5 m-20 -167.61 61.39 0.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.554 HD23 HD21 ' A' ' 40' ' ' LEU . 0.5 OUTLIER 85.23 -7.52 0.88 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.317 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.531 HD23 ' C ' ' A' ' 86' ' ' ALA . 0.4 OUTLIER -58.69 -41.76 87.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 -179.958 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.489 ' O ' ' CB ' ' A' ' 41' ' ' SER . 11.2 m-70 -142.63 91.1 2.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.595 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' VAL . . . . . 0.587 HG22 HD22 ' A' ' 40' ' ' LEU . 24.8 t -85.45 94.59 4.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.574 ' CG2' HG21 ' A' ' 92' ' ' VAL . 16.4 m -79.28 99.08 6.92 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 0.0 110.381 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.816 HG12 HG23 ' A' ' 38' ' ' VAL . 35.8 m -86.38 128.24 39.63 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.097 . . . . 0.0 109.252 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' TYR . . . . . 0.434 ' N ' HG13 ' A' ' 35' ' ' VAL . 5.7 m-85 -86.96 12.14 11.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 111.004 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.917 HD22 ' CZ ' ' A' ' 66' ' ' PHE . 6.5 mt 40.76 -102.55 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.146 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . 0.444 ' O ' ' O ' ' A' ' 33' ' ' GLY . 0.3 OUTLIER 76.41 96.43 0.07 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 0.0 109.328 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.409 ' HA ' ' HA2' ' A' ' 33' ' ' GLY . 23.0 p -82.25 174.45 11.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 108.286 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' TYR . . . . . 0.512 ' CD1' ' N ' ' A' ' 54' ' ' TYR . 0.0 OUTLIER -83.06 28.25 0.52 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.105 . . . . 0.0 110.959 -179.952 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . 0.506 ' OD1' ' CD1' ' A' ' 54' ' ' TYR . 31.0 m120 -164.22 -113.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.313 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 2.6 tpt180 178.28 -31.85 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 0.0 110.294 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.529 ' CG ' ' OE1' ' A' ' 58' ' ' GLN . 13.2 pt-20 -81.65 16.75 1.64 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 110.331 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.688 ' O ' ' HG2' ' A' ' 61' ' ' ARG . 0.0 OUTLIER -118.8 -39.04 3.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.509 1.13 . . . . 0.0 110.313 -179.958 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . 0.5 ' C ' ' O ' ' A' ' 58' ' ' GLN . 0.4 OUTLIER -31.78 -48.87 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 179.969 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' ASP . . . . . 0.435 ' N ' ' CG2' ' A' ' 59' ' ' ILE . 0.8 OUTLIER -41.53 -45.92 3.39 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 1.113 . . . . 0.0 109.32 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . 0.845 ' HG3' HG23 ' A' ' 29' ' ' THR . 12.0 ptt180 -78.56 -29.59 46.37 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 110.276 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 1.038 HG13 ' HA ' ' A' ' 30' ' ' VAL . 14.5 t -69.99 -63.3 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.104 . . . . 0.0 109.335 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 63' ' ' VAL . . . . . 0.509 HG21 ' HE3' ' A' ' 93' ' ' LYS . 53.5 t -54.38 -40.28 47.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 109.3 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -67.4 -32.33 79.05 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.504 1.128 . . . . 0.0 111.054 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . 0.529 ' HB3' HG12 ' A' ' 30' ' ' VAL . . . -77.22 -44.01 31.55 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 0.751 . . . . 0.0 109.336 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 66' ' ' PHE . . . . . 0.917 ' CZ ' HD22 ' A' ' 51' ' ' LEU . 2.0 m-85 -56.19 -27.2 53.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 111.043 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -72.84 -41.71 64.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 11.6 mt-30 -76.65 -17.63 59.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.465 1.103 . . . . 0.0 110.278 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . 0.609 ' O ' ' N ' ' A' ' 71' ' ' GLY . . . -79.54 -77.84 0.17 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . 0.578 ' O ' ' C ' ' A' ' 71' ' ' GLY . 3.7 ttmt 33.71 -90.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.289 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.609 ' N ' ' O ' ' A' ' 69' ' ' ALA . . . -20.39 -55.33 0.01 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.46 1.1 . . . . 0.0 111.0 -179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.733 HG23 ' H ' ' A' ' 73' ' ' PHE . 13.5 m -56.47 -64.16 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.509 0.77 . . . . 0.0 109.31 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 73' ' ' PHE . . . . . 0.733 ' H ' HG23 ' A' ' 72' ' ' VAL . 15.1 m-30 -48.18 -52.6 20.12 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 111.021 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 8.7 t -56.34 -32.79 65.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 109.986 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 75' ' ' ARG . . . . . 0.773 ' O ' ' HB3' ' A' ' 78' ' ' ALA . 1.3 ttp180 -60.98 -36.98 80.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.306 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 76' ' ' VAL . . . . . 0.688 ' CG1' HD23 ' A' ' 16' ' ' LEU . 94.7 t -54.53 -67.84 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.956 HD11 HG13 ' A' ' 89' ' ' ILE . 0.6 OUTLIER -54.74 -25.05 25.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.346 179.989 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.773 ' HB3' ' O ' ' A' ' 75' ' ' ARG . . . -58.94 -45.44 90.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.324 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -46.89 -27.85 1.39 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.536 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 66.6 m-20 -98.67 -85.11 0.39 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.517 1.136 . . . . 0.0 109.281 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.513 ' HB2' HG11 ' A' ' 87' ' ' VAL . 30.1 mt -93.5 -166.38 1.5 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.521 ' O ' ' CB ' ' A' ' 83' ' ' LEU . 0.9 OUTLIER -165.85 168.49 15.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 111.04 179.951 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 0.521 ' CB ' ' O ' ' A' ' 82' ' ' TYR . 0.1 OUTLIER 89.26 136.99 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 109.271 179.965 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -45.96 -69.27 0.14 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.288 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.23 68.46 0.5 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 86' ' ' ALA . . . . . 0.553 ' O ' HG13 ' A' ' 87' ' ' VAL . . . -168.21 -46.12 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.553 HG13 ' O ' ' A' ' 86' ' ' ALA . 30.8 m -157.47 139.03 5.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.281 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 29.8 tt0 -178.32 122.48 0.1 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 110.324 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.956 HG13 HD11 ' A' ' 77' ' ' LEU . 19.3 mt -74.68 125.62 34.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 109.314 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . 0.603 ' O ' HG22 ' A' ' 49' ' ' VAL . 8.7 t60 -100.98 136.75 40.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.613 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 91' ' ' PHE . . . . . 0.541 ' CD1' ' C ' ' A' ' 91' ' ' PHE . 1.3 p90 -94.35 136.64 34.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 111.0 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 0.574 HG21 ' CG2' ' A' ' 48' ' ' THR . 3.2 t -137.52 164.88 28.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.286 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . 0.517 ' N ' ' CG1' ' A' ' 92' ' ' VAL . 2.5 ptpt -151.6 -44.24 0.11 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.278 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 94' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -173.25 60.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 109.272 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 3.0 tptt -81.85 47.8 1.14 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.562 1.164 . . . . 0.0 109.298 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -80.49 -24.59 39.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.332 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.2 pt -149.74 23.12 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.121 . . . . 0.0 109.335 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 28.4 t0 71.57 15.6 6.03 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.483 1.114 . . . . 0.0 109.256 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 17.2 t30 47.03 75.1 0.13 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 109.268 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -102.5 -51.27 3.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.125 . . . . 0.0 109.262 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 101' ' ' MET . . . . . . . . . . . . . 14.1 ptm . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.482 1.114 . . . . 0.0 110.988 -179.998 . . . . . . . . 0 0 . 1 stop_ save_