data_1jfk_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 1jfk _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 full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.53 0.205 . . . . 0.0 111.01 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -70.36 -56.22 7.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 0.0 109.301 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -63.89 -46.43 84.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.321 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -49.24 -30.62 7.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.152 . . . . 0.0 109.276 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.8 mp -74.3 -48.12 30.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 109.331 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.572 ' CE1' ' HB3' ' A' ' 55' ' ' GLN . 0.9 OUTLIER -56.96 -46.41 82.17 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.471 1.107 . . . . 0.0 111.009 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.1 -39.42 72.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 0.0 109.294 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 8.7 tt0 -55.23 -58.28 8.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.282 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -51.48 -36.81 18.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 109.315 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 24.9 t0 -73.03 73.55 1.18 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 53.6 t -50.15 -38.76 15.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.329 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 11.0 m120 -51.6 -37.83 51.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 68.46 61.5 4.73 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.552 1.157 . . . . 0.0 110.968 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -115.65 -42.28 3.14 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.505 0.768 . . . . 0.0 109.267 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 115.38 36.64 1.18 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.49 1.119 . . . . 0.0 111.053 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -156.5 154.04 29.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.508 0.77 . . . . 0.0 109.282 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.566 HG22 ' CE2' ' A' ' 6' ' ' PHE . 3.0 t -120.01 164.25 16.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.575 1.172 . . . . 0.0 109.322 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' SER . . . . . 0.502 ' N ' ' CG1' ' A' ' 17' ' ' VAL . 26.3 p -127.49 -177.41 4.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.98 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . 0.511 ' CE2' ' HE2' ' A' ' 23' ' ' LYS . 26.7 t80 -67.84 -38.2 82.86 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.444 1.09 . . . . 0.0 110.965 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -75.01 -42.17 57.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 110.234 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -62.12 -44.18 97.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.322 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.429 HG11 ' N ' ' A' ' 23' ' ' LYS . 8.8 p -67.52 -42.0 86.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.553 1.158 . . . . 0.0 109.263 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.511 ' HE2' ' CE2' ' A' ' 19' ' ' TYR . 1.9 mtmp? -55.69 -43.3 76.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 0.0 109.324 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -67.97 -42.47 80.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 109.335 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 34.1 t80 -51.86 -60.22 3.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 111.044 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' VAL . . . . . 0.464 ' CG1' ' HB2' ' A' ' 34' ' ' ASN . 1.4 p -62.78 -41.18 91.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 48.0 t -49.97 -41.54 46.97 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 109.959 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -48.27 -30.14 4.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.332 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.07 -79.65 0.12 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.123 . . . . 0.0 109.311 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 5.3 mtp180 -133.77 -171.58 2.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.304 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -141.02 54.13 1.57 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.321 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 1.3 pt -94.87 52.95 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.11 . . . . 0.0 109.267 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 10.0 mtmt 69.9 40.43 1.29 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.343 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . 0.464 ' HB2' ' CG1' ' A' ' 26' ' ' VAL . 9.0 p30 -61.1 -29.64 69.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 109.307 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 9.1 pt-20 -54.81 -54.95 35.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.46 1.1 . . . . 0.0 110.294 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 33.6 tt0 -71.66 -60.92 1.98 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.525 1.14 . . . . 0.0 110.294 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -40.3 -56.07 2.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.133 . . . . 0.0 109.299 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.421 HD11 ' CG2' ' A' ' 22' ' ' VAL . 6.4 tt -55.87 -56.99 14.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.151 . . . . 0.0 109.311 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.403 ' C ' ' O ' ' A' ' 38' ' ' LEU . 0.2 OUTLIER -38.5 -41.56 0.67 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 110.306 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 10.6 tp -67.32 -56.99 7.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.137 . . . . 0.0 109.29 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . 0.558 HG21 ' CD2' ' A' ' 61' ' ' PHE . 69.5 mt -52.3 -60.94 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.133 . . . . 0.0 109.329 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' PHE . . . . . . . . . . . . . 29.7 t80 -42.85 -59.0 2.13 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 110.973 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -54.61 -29.83 53.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.135 . . . . 0.0 109.284 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 41' ' ' ILE . 0.3 OUTLIER -66.12 -54.24 27.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.009 -179.98 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.408 HG23 ' N ' ' A' ' 46' ' ' ASP . 2.9 tp -70.5 -41.77 78.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.5 1.125 . . . . 0.0 109.291 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . 0.408 ' N ' HG23 ' A' ' 45' ' ' ILE . 22.6 t0 -69.55 106.72 3.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 109.3 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -85.26 -43.53 13.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -69.66 -62.25 1.46 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 109.329 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 106.99 37.98 2.25 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.503 1.127 . . . . 0.0 110.986 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . 0.429 ' OD1' ' N ' ' A' ' 50' ' ' ASN . 8.4 p-10 -74.66 -10.48 59.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 0.753 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 84.83 -9.33 66.03 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.522 1.139 . . . . 0.0 111.018 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 1.1 mp0 -127.52 150.73 49.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 0.767 . . . . 0.0 110.3 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' ILE . . . . . 0.45 ' CD1' ' HB ' ' A' ' 17' ' ' VAL . 2.0 pp -130.1 179.62 4.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 10.3 p30 -122.01 -176.26 3.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 109.322 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . 0.572 ' HB3' ' CE1' ' A' ' 6' ' ' PHE . 12.5 pt20 -57.58 -35.51 70.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 110.307 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 26.7 m-20 -62.52 -60.25 3.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.292 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 20.8 mt-10 -59.47 -30.47 68.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 110.286 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 34.2 t80 -70.79 -40.51 72.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 111.006 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -64.81 -46.93 79.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 1.8 mttt -69.89 -30.11 67.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.453 1.096 . . . . 0.0 109.302 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . 0.558 ' CD2' HG21 ' A' ' 41' ' ' ILE . 2.9 t80 -70.22 -36.14 74.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.466 1.104 . . . . 0.0 111.0 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 1.9 t80 -54.46 -42.04 70.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 111.009 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . -71.0 -76.66 0.55 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.469 1.106 . . . . 0.0 110.985 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -178.13 -68.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 0.76 . . . . 0.0 110.018 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.6 mm -144.11 -77.74 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 109.294 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 46.1 tt0 -146.5 70.54 1.22 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 110.295 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 162.9 119.44 0.49 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.512 1.132 . . . . 0.0 110.983 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -157.19 119.31 3.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 0.774 . . . . 0.0 110.299 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -87.06 -60.64 1.92 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.272 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -163.44 93.33 0.76 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.307 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 16.6 m -61.12 -35.75 77.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.549 1.156 . . . . 0.0 109.989 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 47.0 t0 -58.96 -30.68 68.1 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.541 1.151 . . . . 0.0 109.329 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -73.25 -29.77 62.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 2.8 mptp? -73.26 -56.24 5.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 109.268 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -58.47 -36.01 57.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.127 . . . . 0.0 109.298 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -72.1 -31.0 64.54 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.536 1.147 . . . . 0.0 110.997 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.5 mt -67.61 -47.29 70.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 0.785 . . . . 0.0 109.295 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 8.9 pttt -66.78 -38.41 86.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.29 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 1.2 t -59.82 -52.86 56.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.319 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -57.8 -57.73 11.48 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.11 . . . . 0.0 109.339 179.946 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.513 ' CD1' ' O ' ' A' ' 81' ' ' TYR . 0.6 OUTLIER -51.32 -32.0 23.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 0.0 111.009 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . 0.477 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.7 OUTLIER -75.03 -32.7 61.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 109.273 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -70.95 -49.93 40.11 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 109.292 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' MET . . . . . 0.403 ' O ' ' N ' ' A' ' 86' ' ' VAL . 4.8 mmt -59.49 -60.01 4.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 110.994 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 36.5 t0 -53.76 93.63 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.441 1.088 . . . . 0.0 109.292 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . 0.403 ' N ' ' O ' ' A' ' 84' ' ' MET . 7.4 p -104.46 -2.33 9.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.13 . . . . 0.0 109.287 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . 0.402 ' OD1' ' CG ' ' A' ' 89' ' ' ASP . 1.6 p30 -77.59 -29.6 52.06 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.163 . . . . 0.0 109.258 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 78.51 70.15 1.34 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.526 1.141 . . . . 0.0 110.98 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . 0.402 ' CG ' ' OD1' ' A' ' 87' ' ' ASP . 82.2 m-20 -115.27 -40.28 3.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 0.775 . . . . 0.0 109.318 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 86.63 -15.01 54.03 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.533 1.145 . . . . 0.0 110.978 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -123.5 162.41 22.96 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 0.786 . . . . 0.0 109.286 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' LEU . . . . . 0.513 HD23 ' CZ ' ' A' ' 81' ' ' TYR . 2.1 pp -144.5 163.6 33.36 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.111 . . . . 0.0 109.309 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 93' ' ' THR . . . . . 0.447 HG21 ' CE2' ' A' ' 123' ' ' TYR . 15.9 p -121.15 178.26 4.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 110.384 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.53 -30.02 61.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 109.305 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -74.63 -36.42 62.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 110.306 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 38.7 tt0 -74.43 -41.34 61.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 110.317 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 97' ' ' VAL . . . . . 0.426 ' CG1' ' N ' ' A' ' 98' ' ' THR . 0.3 OUTLIER -65.62 -45.13 93.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.306 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 98' ' ' THR . . . . . 0.426 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 2.4 t -71.49 -29.9 65.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.562 1.164 . . . . 0.0 110.441 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -65.78 -44.28 86.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 110.018 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 1.5 t80 -75.2 -48.04 25.41 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.446 1.091 . . . . 0.0 110.97 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 101' ' ' PHE . . . . . 0.556 ' CE2' HG21 ' A' ' 109' ' ' VAL . 2.6 m-85 -60.61 -40.53 92.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 110.993 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -44.9 -33.89 2.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 109.293 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.87 -39.28 58.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.34 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 104' ' ' HIS . . . . . 0.409 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.0 OUTLIER -70.51 -53.63 15.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.418 1.074 . . . . 0.0 109.604 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 124.73 0.96 8.36 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.516 1.135 . . . . 0.0 111.001 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 106' ' ' ILE . . . . . 0.465 ' CG2' ' O ' ' A' ' 106' ' ' ILE . 0.9 OUTLIER -93.03 88.67 2.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.513 0.773 . . . . 0.0 109.249 179.99 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . 0.486 ' O ' ' N ' ' A' ' 110' ' ' ALA . 13.8 pt-20 -73.93 -27.98 61.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 110.301 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 12.3 ptmt -45.53 -29.15 1.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.134 . . . . 0.0 109.289 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 109' ' ' VAL . . . . . 0.556 HG21 ' CE2' ' A' ' 101' ' ' PHE . 0.5 OUTLIER -57.8 -35.62 51.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 109.288 -179.965 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 110' ' ' ALA . . . . . 0.486 ' N ' ' O ' ' A' ' 107' ' ' GLU . . . -68.77 -34.32 75.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.266 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -70.83 -46.05 63.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.536 1.148 . . . . 0.0 110.274 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 1.2 pt20 -70.99 -31.74 68.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 110.276 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 113' ' ' VAL . . . . . 0.49 ' CG2' ' O ' ' A' ' 109' ' ' VAL . 34.5 t -73.41 -37.24 50.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.123 . . . . 0.0 109.299 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 8.9 tmm? -71.72 -35.99 70.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 111.047 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.24 -33.53 61.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -65.88 -42.23 90.58 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 109.261 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 29.5 t0 -85.92 82.51 8.11 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.545 1.153 . . . . 0.0 109.31 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -89.82 49.22 1.69 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.537 1.148 . . . . 0.0 109.321 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 5.7 m120 -116.41 -48.36 2.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 109.328 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 104.43 -8.13 47.65 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.49 1.119 . . . . 0.0 111.017 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 24.2 p-10 -62.66 -48.17 80.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 0.755 . . . . 0.0 109.332 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 122' ' ' GLY . . . . . 0.582 ' C ' ' CD1' ' A' ' 123' ' ' TYR . . . 92.61 27.26 15.17 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.468 1.105 . . . . 0.0 110.999 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.582 ' CD1' ' C ' ' A' ' 122' ' ' GLY . 44.6 m-85 -151.1 159.23 44.62 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.516 0.774 . . . . 0.0 111.038 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 9.7 pt -152.34 164.85 1.96 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.529 1.143 . . . . 0.0 109.339 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 15.0 p -121.73 178.53 4.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.453 1.096 . . . . 0.0 110.37 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 2.5 tp -70.51 -39.5 74.09 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.473 1.108 . . . . 0.0 109.329 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -65.96 -41.71 90.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 110.314 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 65.4 tt0 -74.55 -32.08 62.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 110.244 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . 0.432 ' C ' ' CD1' ' A' ' 129' ' ' PHE . 5.6 t80 -67.54 -38.88 84.83 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 110.969 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 2.9 tt -74.97 -56.12 5.07 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.524 1.14 . . . . 0.0 109.291 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -55.58 -29.93 59.92 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.115 . . . . 0.0 110.337 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 3.5 t80 -59.3 -36.43 75.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 110.991 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -74.25 -30.33 62.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 110.037 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.347 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 147' ' ' ' CA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 159' ' ' ' CA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 171' ' ' ' CA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 183' ' ' ' CA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.699 ' O ' HD13 ' A' ' 5' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.53 0.205 . . . . 0.0 111.01 . . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -70.36 -56.22 7.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 0.0 109.301 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -63.89 -46.43 84.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.321 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.469 ' HB3' ' HB2' ' A' ' 1' ' ' MET . . . -49.24 -30.62 7.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.152 . . . . 0.0 109.276 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.699 HD13 ' O ' ' A' ' 1' ' ' MET . 2.8 mp -74.3 -48.12 30.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 109.331 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.572 ' CE1' ' HB3' ' A' ' 55' ' ' GLN . 0.9 OUTLIER -56.96 -46.41 82.17 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.471 1.107 . . . . 0.0 111.009 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.1 -39.42 72.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 0.0 109.294 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 8.7 tt0 -55.23 -58.28 8.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.282 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -51.48 -36.81 18.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 109.315 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 24.9 t0 -73.03 73.55 1.18 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 53.6 t -50.15 -38.76 15.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.329 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 11.0 m120 -51.6 -37.83 51.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 68.46 61.5 4.73 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.552 1.157 . . . . 0.0 110.968 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -115.65 -42.28 3.14 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.505 0.768 . . . . 0.0 109.267 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 115.38 36.64 1.18 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.49 1.119 . . . . 0.0 111.053 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -156.5 154.04 29.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.508 0.77 . . . . 0.0 109.282 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.696 HG12 HD11 ' A' ' 53' ' ' ILE . 3.0 t -120.01 164.25 16.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.575 1.172 . . . . 0.0 109.322 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' SER . . . . . 0.502 ' N ' ' CG1' ' A' ' 17' ' ' VAL . 26.3 p -127.49 -177.41 4.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.98 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' TYR . . . . . 0.511 ' CE2' ' HE2' ' A' ' 23' ' ' LYS . 26.7 t80 -67.84 -38.2 82.86 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.444 1.09 . . . . 0.0 110.965 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -75.01 -42.17 57.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 110.234 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -62.12 -44.18 97.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.322 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 0.641 HG22 HD11 ' A' ' 38' ' ' LEU . 8.8 p -67.52 -42.0 86.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.553 1.158 . . . . 0.0 109.263 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.511 ' HE2' ' CE2' ' A' ' 19' ' ' TYR . 1.9 mtmp? -55.69 -43.3 76.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 0.0 109.324 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -67.97 -42.47 80.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 109.335 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 34.1 t80 -51.86 -60.22 3.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 111.044 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' VAL . . . . . 0.465 ' CG1' ' HB2' ' A' ' 34' ' ' ASN . 1.4 p -62.78 -41.18 91.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 48.0 t -49.97 -41.54 46.97 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 109.959 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -48.27 -30.14 4.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.332 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.07 -79.65 0.12 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.123 . . . . 0.0 109.311 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 5.3 mtp180 -133.77 -171.58 2.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.304 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -141.02 54.13 1.57 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.321 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 1.3 pt -94.87 52.95 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.11 . . . . 0.0 109.267 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 10.0 mtmt 69.9 40.43 1.29 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.343 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' ASN . . . . . 0.465 ' HB2' ' CG1' ' A' ' 26' ' ' VAL . 9.0 p30 -61.1 -29.64 69.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 109.307 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 9.1 pt-20 -54.81 -54.95 35.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.46 1.1 . . . . 0.0 110.294 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 33.6 tt0 -71.66 -60.92 1.98 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.525 1.14 . . . . 0.0 110.294 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.473 HD22 ' HA ' ' A' ' 37' ' ' LEU . 0.2 OUTLIER -40.3 -56.07 2.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.133 . . . . 0.0 109.299 -179.98 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.641 HD11 HG22 ' A' ' 22' ' ' VAL . 6.4 tt -55.87 -56.99 14.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.151 . . . . 0.0 109.311 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.403 ' C ' ' O ' ' A' ' 38' ' ' LEU . 0.9 OUTLIER -38.5 -41.56 0.67 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 110.306 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 10.6 tp -67.32 -56.99 7.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.137 . . . . 0.0 109.29 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.589 HG22 ' CD2' ' A' ' 61' ' ' PHE . 69.5 mt -52.3 -60.94 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.133 . . . . 0.0 109.329 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 42' ' ' PHE . . . . . 0.4 ' O ' HG22 ' A' ' 45' ' ' ILE . 29.7 t80 -42.85 -59.0 2.13 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 110.973 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -54.61 -29.83 53.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.135 . . . . 0.0 109.284 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 44' ' ' SER . . . . . 0.558 ' OG ' HD11 ' A' ' 65' ' ' ILE . 0.3 OUTLIER -66.12 -54.24 27.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.009 -179.98 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.4 HG22 ' O ' ' A' ' 42' ' ' PHE . 2.9 tp -70.5 -41.77 78.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.5 1.125 . . . . 0.0 109.291 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 22.6 t0 -69.55 106.72 3.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 109.3 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -85.26 -43.53 13.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -69.66 -62.25 1.46 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 109.329 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 106.99 37.98 2.25 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.503 1.127 . . . . 0.0 110.986 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' ASN . . . . . 0.429 ' OD1' ' N ' ' A' ' 50' ' ' ASN . 8.4 p-10 -74.66 -10.48 59.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 0.753 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 84.83 -9.33 66.03 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.522 1.139 . . . . 0.0 111.018 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 1.1 mp0 -127.52 150.73 49.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 0.767 . . . . 0.0 110.3 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' ILE . . . . . 0.696 HD11 HG12 ' A' ' 17' ' ' VAL . 2.0 pp -130.1 179.62 4.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 10.3 p30 -122.01 -176.26 3.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 109.322 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.572 ' HB3' ' CE1' ' A' ' 6' ' ' PHE . 12.5 pt20 -57.58 -35.51 70.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 110.307 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 26.7 m-20 -62.52 -60.25 3.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.292 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.664 ' CD ' HG22 ' A' ' 53' ' ' ILE . 20.8 mt-10 -59.47 -30.47 68.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 110.286 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 34.2 t80 -70.79 -40.51 72.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 111.006 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -64.81 -46.93 79.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 1.8 mttt -69.89 -30.11 67.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.453 1.096 . . . . 0.0 109.302 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 61' ' ' PHE . . . . . 0.589 ' CD2' HG22 ' A' ' 41' ' ' ILE . 2.9 t80 -70.22 -36.14 74.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.466 1.104 . . . . 0.0 111.0 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 1.9 t80 -54.46 -42.04 70.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 111.009 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . -71.0 -76.66 0.55 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.469 1.106 . . . . 0.0 110.985 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -178.13 -68.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 0.76 . . . . 0.0 110.018 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.605 HG22 ' N ' ' A' ' 66' ' ' GLN . 5.6 mm -144.11 -77.74 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 109.294 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 66' ' ' GLN . . . . . 0.605 ' N ' HG22 ' A' ' 65' ' ' ILE . 46.1 tt0 -146.5 70.54 1.22 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 110.295 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 162.9 119.44 0.49 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.512 1.132 . . . . 0.0 110.983 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -157.19 119.31 3.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 0.774 . . . . 0.0 110.299 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -87.06 -60.64 1.92 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.272 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -163.44 93.33 0.76 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.307 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 16.6 m -61.12 -35.75 77.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.549 1.156 . . . . 0.0 109.989 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 47.0 t0 -58.96 -30.68 68.1 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.541 1.151 . . . . 0.0 109.329 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -73.25 -29.77 62.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 2.8 mptp? -73.26 -56.24 5.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 109.268 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -58.47 -36.01 57.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.127 . . . . 0.0 109.298 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -72.1 -31.0 64.54 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.536 1.147 . . . . 0.0 110.997 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.5 mt -67.61 -47.29 70.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 0.785 . . . . 0.0 109.295 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 8.9 pttt -66.78 -38.41 86.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.29 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 79' ' ' VAL . . . . . 0.479 HG12 ' N ' ' A' ' 80' ' ' LEU . 1.2 t -59.82 -52.86 56.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.319 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 80' ' ' LEU . . . . . 0.479 ' N ' HG12 ' A' ' 79' ' ' VAL . 0.2 OUTLIER -57.8 -57.73 11.48 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.11 . . . . 0.0 109.339 179.946 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.513 ' CD1' ' O ' ' A' ' 81' ' ' TYR . 0.6 OUTLIER -51.32 -32.0 23.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 0.0 111.009 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.477 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.7 OUTLIER -75.03 -32.7 61.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 109.273 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -70.95 -49.93 40.11 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 109.292 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 84' ' ' MET . . . . . 0.403 ' O ' ' N ' ' A' ' 86' ' ' VAL . 4.8 mmt -59.49 -60.01 4.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 110.994 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 36.5 t0 -53.76 93.63 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.441 1.088 . . . . 0.0 109.292 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 86' ' ' VAL . . . . . 0.403 ' N ' ' O ' ' A' ' 84' ' ' MET . 7.4 p -104.46 -2.33 9.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.13 . . . . 0.0 109.287 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.402 ' OD1' ' CG ' ' A' ' 89' ' ' ASP . 1.6 p30 -77.59 -29.6 52.06 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.163 . . . . 0.0 109.258 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 78.51 70.15 1.34 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.526 1.141 . . . . 0.0 110.98 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 89' ' ' ASP . . . . . 0.402 ' CG ' ' OD1' ' A' ' 87' ' ' ASP . 82.2 m-20 -115.27 -40.28 3.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 0.775 . . . . 0.0 109.318 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 86.63 -15.01 54.03 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.533 1.145 . . . . 0.0 110.978 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -123.5 162.41 22.96 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 0.786 . . . . 0.0 109.286 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 92' ' ' LEU . . . . . 0.446 HD23 ' CZ ' ' A' ' 81' ' ' TYR . 2.1 pp -144.5 163.6 33.36 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.111 . . . . 0.0 109.309 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 93' ' ' THR . . . . . 0.546 HG22 ' CD2' ' A' ' 123' ' ' TYR . 15.9 p -121.15 178.26 4.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 110.384 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.53 -30.02 61.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 109.305 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -74.63 -36.42 62.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 110.306 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 38.7 tt0 -74.43 -41.34 61.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 110.317 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 97' ' ' VAL . . . . . 0.549 HG11 HG11 ' A' ' 113' ' ' VAL . 0.3 OUTLIER -65.62 -45.13 93.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.306 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 98' ' ' THR . . . . . 0.426 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 2.4 t -71.49 -29.9 65.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.562 1.164 . . . . 0.0 110.441 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -65.78 -44.28 86.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 110.018 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 1.5 t80 -75.2 -48.04 25.41 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.446 1.091 . . . . 0.0 110.97 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 101' ' ' PHE . . . . . 0.494 ' CE2' HG22 ' A' ' 97' ' ' VAL . 2.6 m-85 -60.61 -40.53 92.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 110.993 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -44.9 -33.89 2.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 109.293 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.87 -39.28 58.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.34 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 104' ' ' HIS . . . . . 0.409 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.0 OUTLIER -70.51 -53.63 15.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.418 1.074 . . . . 0.0 109.604 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 124.73 0.96 8.36 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.516 1.135 . . . . 0.0 111.001 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 106' ' ' ILE . . . . . 0.699 ' O ' HG22 ' A' ' 106' ' ' ILE . 0.9 OUTLIER -93.03 88.67 2.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.513 0.773 . . . . 0.0 109.249 179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 107' ' ' GLU . . . . . 0.486 ' O ' ' N ' ' A' ' 110' ' ' ALA . 13.8 pt-20 -73.93 -27.98 61.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 110.301 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 108' ' ' LYS . . . . . 0.606 ' CG ' HG23 ' A' ' 106' ' ' ILE . 12.3 ptmt -45.53 -29.15 1.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.134 . . . . 0.0 109.289 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 109' ' ' VAL . . . . . 0.703 ' O ' HG23 ' A' ' 113' ' ' VAL . 0.5 OUTLIER -57.8 -35.62 51.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 109.288 -179.965 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 110' ' ' ALA . . . . . 0.486 ' N ' ' O ' ' A' ' 107' ' ' GLU . . . -68.77 -34.32 75.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.266 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -70.83 -46.05 63.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.536 1.148 . . . . 0.0 110.274 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 1.2 pt20 -70.99 -31.74 68.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 110.276 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 113' ' ' VAL . . . . . 0.703 HG23 ' O ' ' A' ' 109' ' ' VAL . 34.5 t -73.41 -37.24 50.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.123 . . . . 0.0 109.299 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 8.9 tmm? -71.72 -35.99 70.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 111.047 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.24 -33.53 61.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 116' ' ' ALA . . . . . 0.437 ' HB1' ' CE1' ' A' ' 132' ' ' PHE . . . -65.88 -42.23 90.58 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 109.261 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 29.5 t0 -85.92 82.51 8.11 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.545 1.153 . . . . 0.0 109.31 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -89.82 49.22 1.69 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.537 1.148 . . . . 0.0 109.321 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 5.7 m120 -116.41 -48.36 2.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 109.328 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 104.43 -8.13 47.65 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.49 1.119 . . . . 0.0 111.017 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 24.2 p-10 -62.66 -48.17 80.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 0.755 . . . . 0.0 109.332 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 122' ' ' GLY . . . . . 0.582 ' C ' ' CD1' ' A' ' 123' ' ' TYR . . . 92.61 27.26 15.17 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.468 1.105 . . . . 0.0 110.999 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.582 ' CD1' ' C ' ' A' ' 122' ' ' GLY . 44.6 m-85 -151.1 159.23 44.62 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.516 0.774 . . . . 0.0 111.038 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 124' ' ' ILE . . . . . 0.428 HG23 ' C ' ' A' ' 123' ' ' TYR . 9.7 pt -152.34 164.85 1.96 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.529 1.143 . . . . 0.0 109.339 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 15.0 p -121.73 178.53 4.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.453 1.096 . . . . 0.0 110.37 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 2.5 tp -70.51 -39.5 74.09 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.473 1.108 . . . . 0.0 109.329 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -65.96 -41.71 90.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 110.314 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 65.4 tt0 -74.55 -32.08 62.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 110.244 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 129' ' ' PHE . . . . . 0.432 ' C ' ' CD1' ' A' ' 129' ' ' PHE . 5.6 t80 -67.54 -38.88 84.83 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 110.969 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 2.9 tt -74.97 -56.12 5.07 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.524 1.14 . . . . 0.0 109.291 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -55.58 -29.93 59.92 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.115 . . . . 0.0 110.337 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 132' ' ' PHE . . . . . 0.437 ' CE1' ' HB1' ' A' ' 116' ' ' ALA . 3.5 t80 -59.3 -36.43 75.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 110.991 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -74.25 -30.33 62.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 110.037 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.347 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 147' ' ' ' CA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 159' ' ' ' CA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 171' ' ' ' CA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 183' ' ' ' CA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.699 ' O ' HD13 ' A' ' 5' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.53 0.205 . . . . 0.0 111.01 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -70.36 -56.22 7.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 0.0 109.301 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -63.89 -46.43 84.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.321 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.469 ' HB3' ' HB2' ' A' ' 1' ' ' MET . . . -49.24 -30.62 7.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.152 . . . . 0.0 109.276 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.699 HD13 ' O ' ' A' ' 1' ' ' MET . 2.8 mp -74.3 -48.12 30.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 109.331 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.572 ' CE1' ' HB3' ' A' ' 55' ' ' GLN . 0.9 OUTLIER -56.96 -46.41 82.17 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.471 1.107 . . . . 0.0 111.009 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.1 -39.42 72.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 0.0 109.294 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 8.7 tt0 -55.23 -58.28 8.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.282 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -51.48 -36.81 18.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 109.315 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 24.9 t0 -73.03 73.55 1.18 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 53.6 t -50.15 -38.76 15.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.329 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 11.0 m120 -51.6 -37.83 51.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 68.46 61.5 4.73 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.552 1.157 . . . . 0.0 110.968 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -115.65 -42.28 3.14 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.505 0.768 . . . . 0.0 109.267 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 115.38 36.64 1.18 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.49 1.119 . . . . 0.0 111.053 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -156.5 154.04 29.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.508 0.77 . . . . 0.0 109.282 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.696 HG12 HD11 ' A' ' 53' ' ' ILE . 3.0 t -120.01 164.25 16.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.575 1.172 . . . . 0.0 109.322 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . 0.502 ' N ' ' CG1' ' A' ' 17' ' ' VAL . 26.3 p -127.49 -177.41 4.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.98 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . 0.511 ' CE2' ' HE2' ' A' ' 23' ' ' LYS . 26.7 t80 -67.84 -38.2 82.86 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.444 1.09 . . . . 0.0 110.965 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -75.01 -42.17 57.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 110.234 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -62.12 -44.18 97.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.322 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 0.641 HG22 HD11 ' A' ' 38' ' ' LEU . 8.8 p -67.52 -42.0 86.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.553 1.158 . . . . 0.0 109.263 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.511 ' HE2' ' CE2' ' A' ' 19' ' ' TYR . 1.9 mtmp? -55.69 -43.3 76.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 0.0 109.324 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -67.97 -42.47 80.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 109.335 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 34.1 t80 -51.86 -60.22 3.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 111.044 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' VAL . . . . . 0.465 ' CG1' ' HB2' ' A' ' 34' ' ' ASN . 1.4 p -62.78 -41.18 91.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 48.0 t -49.97 -41.54 46.97 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 109.959 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -48.27 -30.14 4.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.332 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.07 -79.65 0.12 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.123 . . . . 0.0 109.311 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 5.3 mtp180 -133.77 -171.58 2.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.304 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -141.02 54.13 1.57 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.321 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 1.3 pt -94.87 52.95 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.11 . . . . 0.0 109.267 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 10.0 mtmt 69.9 40.43 1.29 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.343 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . 0.465 ' HB2' ' CG1' ' A' ' 26' ' ' VAL . 9.0 p30 -61.1 -29.64 69.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 109.307 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 9.1 pt-20 -54.81 -54.95 35.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.46 1.1 . . . . 0.0 110.294 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 33.6 tt0 -71.66 -60.92 1.98 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.525 1.14 . . . . 0.0 110.294 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.473 ' HA ' HD22 ' A' ' 37' ' ' LEU . 0.2 OUTLIER -40.3 -56.07 2.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.133 . . . . 0.0 109.299 -179.98 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.641 HD11 HG22 ' A' ' 22' ' ' VAL . 6.4 tt -55.87 -56.99 14.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.151 . . . . 0.0 109.311 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.403 ' C ' ' O ' ' A' ' 38' ' ' LEU . 0.2 OUTLIER -38.5 -41.56 0.67 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 110.306 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 10.6 tp -67.32 -56.99 7.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.137 . . . . 0.0 109.29 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.589 HG22 ' CD2' ' A' ' 61' ' ' PHE . 69.5 mt -52.3 -60.94 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.133 . . . . 0.0 109.329 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' PHE . . . . . 0.4 ' O ' HG22 ' A' ' 45' ' ' ILE . 29.7 t80 -42.85 -59.0 2.13 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 110.973 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -54.61 -29.83 53.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.135 . . . . 0.0 109.284 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' SER . . . . . 0.558 ' OG ' HD11 ' A' ' 65' ' ' ILE . 0.3 OUTLIER -66.12 -54.24 27.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.009 -179.98 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.4 HG22 ' O ' ' A' ' 42' ' ' PHE . 2.9 tp -70.5 -41.77 78.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.5 1.125 . . . . 0.0 109.291 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 22.6 t0 -69.55 106.72 3.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 109.3 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -85.26 -43.53 13.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -69.66 -62.25 1.46 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 109.329 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 106.99 37.98 2.25 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.503 1.127 . . . . 0.0 110.986 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . 0.429 ' OD1' ' N ' ' A' ' 50' ' ' ASN . 8.4 p-10 -74.66 -10.48 59.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 0.753 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 84.83 -9.33 66.03 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.522 1.139 . . . . 0.0 111.018 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 1.1 mp0 -127.52 150.73 49.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 0.767 . . . . 0.0 110.3 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' ILE . . . . . 0.696 HD11 HG12 ' A' ' 17' ' ' VAL . 2.0 pp -130.1 179.62 4.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 10.3 p30 -122.01 -176.26 3.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 109.322 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.572 ' HB3' ' CE1' ' A' ' 6' ' ' PHE . 12.5 pt20 -57.58 -35.51 70.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 110.307 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 26.7 m-20 -62.52 -60.25 3.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.292 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.664 ' CD ' HG22 ' A' ' 53' ' ' ILE . 20.8 mt-10 -59.47 -30.47 68.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 110.286 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 34.2 t80 -70.79 -40.51 72.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 111.006 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -64.81 -46.93 79.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 1.8 mttt -69.89 -30.11 67.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.453 1.096 . . . . 0.0 109.302 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . 0.589 ' CD2' HG22 ' A' ' 41' ' ' ILE . 2.9 t80 -70.22 -36.14 74.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.466 1.104 . . . . 0.0 111.0 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 1.9 t80 -54.46 -42.04 70.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 111.009 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . -71.0 -76.66 0.55 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.469 1.106 . . . . 0.0 110.985 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -178.13 -68.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 0.76 . . . . 0.0 110.018 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.605 HG22 ' N ' ' A' ' 66' ' ' GLN . 5.6 mm -144.11 -77.74 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 109.294 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . 0.605 ' N ' HG22 ' A' ' 65' ' ' ILE . 46.1 tt0 -146.5 70.54 1.22 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 110.295 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 162.9 119.44 0.49 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.512 1.132 . . . . 0.0 110.983 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -157.19 119.31 3.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 0.774 . . . . 0.0 110.299 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -87.06 -60.64 1.92 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.272 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -163.44 93.33 0.76 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.307 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 16.6 m -61.12 -35.75 77.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.549 1.156 . . . . 0.0 109.989 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 47.0 t0 -58.96 -30.68 68.1 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.541 1.151 . . . . 0.0 109.329 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -73.25 -29.77 62.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 2.8 mptp? -73.26 -56.24 5.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 109.268 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -58.47 -36.01 57.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.127 . . . . 0.0 109.298 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -72.1 -31.0 64.54 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.536 1.147 . . . . 0.0 110.997 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.5 mt -67.61 -47.29 70.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 0.785 . . . . 0.0 109.295 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 8.9 pttt -66.78 -38.41 86.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.29 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' VAL . . . . . 0.479 HG12 ' N ' ' A' ' 80' ' ' LEU . 1.2 t -59.82 -52.86 56.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.319 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . 0.479 ' N ' HG12 ' A' ' 79' ' ' VAL . 0.2 OUTLIER -57.8 -57.73 11.48 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.11 . . . . 0.0 109.339 179.946 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.513 ' CD1' ' O ' ' A' ' 81' ' ' TYR . 0.6 OUTLIER -51.32 -32.0 23.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 0.0 111.009 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.477 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.7 OUTLIER -75.03 -32.7 61.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 109.273 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -70.95 -49.93 40.11 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 109.292 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' MET . . . . . 0.403 ' O ' ' N ' ' A' ' 86' ' ' VAL . 4.8 mmt -59.49 -60.01 4.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 110.994 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 36.5 t0 -53.76 93.63 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.441 1.088 . . . . 0.0 109.292 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . 0.403 ' N ' ' O ' ' A' ' 84' ' ' MET . 7.4 p -104.46 -2.33 9.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.13 . . . . 0.0 109.287 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.402 ' OD1' ' CG ' ' A' ' 89' ' ' ASP . 1.6 p30 -77.59 -29.6 52.06 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.163 . . . . 0.0 109.258 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 78.51 70.15 1.34 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.526 1.141 . . . . 0.0 110.98 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . 0.402 ' CG ' ' OD1' ' A' ' 87' ' ' ASP . 82.2 m-20 -115.27 -40.28 3.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 0.775 . . . . 0.0 109.318 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 86.63 -15.01 54.03 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.533 1.145 . . . . 0.0 110.978 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -123.5 162.41 22.96 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 0.786 . . . . 0.0 109.286 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' LEU . . . . . 0.446 HD23 ' CZ ' ' A' ' 81' ' ' TYR . 2.1 pp -144.5 163.6 33.36 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.111 . . . . 0.0 109.309 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . 0.546 HG22 ' CD2' ' A' ' 123' ' ' TYR . 15.9 p -121.15 178.26 4.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 110.384 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.53 -30.02 61.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 109.305 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -74.63 -36.42 62.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 110.306 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 38.7 tt0 -74.43 -41.34 61.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 110.317 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 97' ' ' VAL . . . . . 0.549 HG11 HG11 ' A' ' 113' ' ' VAL . 0.3 OUTLIER -65.62 -45.13 93.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.306 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . 0.426 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 2.4 t -71.49 -29.9 65.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.562 1.164 . . . . 0.0 110.441 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -65.78 -44.28 86.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 110.018 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 1.5 t80 -75.2 -48.04 25.41 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.446 1.091 . . . . 0.0 110.97 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 101' ' ' PHE . . . . . 0.494 ' CE2' HG22 ' A' ' 97' ' ' VAL . 2.6 m-85 -60.61 -40.53 92.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 110.993 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -44.9 -33.89 2.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 109.293 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.87 -39.28 58.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.34 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 104' ' ' HIS . . . . . 0.409 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.0 OUTLIER -70.51 -53.63 15.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.418 1.074 . . . . 0.0 109.604 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 124.73 0.96 8.36 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.516 1.135 . . . . 0.0 111.001 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 106' ' ' ILE . . . . . 0.699 HG22 ' O ' ' A' ' 106' ' ' ILE . 0.9 OUTLIER -93.03 88.67 2.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.513 0.773 . . . . 0.0 109.249 179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . 0.486 ' O ' ' N ' ' A' ' 110' ' ' ALA . 13.8 pt-20 -73.93 -27.98 61.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 110.301 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . 0.606 ' CG ' HG23 ' A' ' 106' ' ' ILE . 12.3 ptmt -45.53 -29.15 1.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.134 . . . . 0.0 109.289 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 109' ' ' VAL . . . . . 0.703 ' O ' HG23 ' A' ' 113' ' ' VAL . 0.5 OUTLIER -57.8 -35.62 51.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 109.288 -179.965 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 110' ' ' ALA . . . . . 0.486 ' N ' ' O ' ' A' ' 107' ' ' GLU . . . -68.77 -34.32 75.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.266 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -70.83 -46.05 63.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.536 1.148 . . . . 0.0 110.274 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 1.2 pt20 -70.99 -31.74 68.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 110.276 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 113' ' ' VAL . . . . . 0.703 HG23 ' O ' ' A' ' 109' ' ' VAL . 34.5 t -73.41 -37.24 50.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.123 . . . . 0.0 109.299 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 8.9 tmm? -71.72 -35.99 70.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 111.047 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.24 -33.53 61.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . 0.437 ' HB1' ' CE1' ' A' ' 132' ' ' PHE . . . -65.88 -42.23 90.58 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 109.261 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 29.5 t0 -85.92 82.51 8.11 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.545 1.153 . . . . 0.0 109.31 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -89.82 49.22 1.69 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.537 1.148 . . . . 0.0 109.321 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 5.7 m120 -116.41 -48.36 2.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 109.328 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 104.43 -8.13 47.65 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.49 1.119 . . . . 0.0 111.017 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 24.2 p-10 -62.66 -48.17 80.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 0.755 . . . . 0.0 109.332 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 122' ' ' GLY . . . . . 0.582 ' C ' ' CD1' ' A' ' 123' ' ' TYR . . . 92.61 27.26 15.17 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.468 1.105 . . . . 0.0 110.999 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.582 ' CD1' ' C ' ' A' ' 122' ' ' GLY . 44.6 m-85 -151.1 159.23 44.62 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.516 0.774 . . . . 0.0 111.038 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 124' ' ' ILE . . . . . 0.428 HG23 ' C ' ' A' ' 123' ' ' TYR . 9.7 pt -152.34 164.85 1.96 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.529 1.143 . . . . 0.0 109.339 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 15.0 p -121.73 178.53 4.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.453 1.096 . . . . 0.0 110.37 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 2.5 tp -70.51 -39.5 74.09 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.473 1.108 . . . . 0.0 109.329 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -65.96 -41.71 90.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 110.314 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 65.4 tt0 -74.55 -32.08 62.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 110.244 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . 0.432 ' CD1' ' C ' ' A' ' 129' ' ' PHE . 5.6 t80 -67.54 -38.88 84.83 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 110.969 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 2.9 tt -74.97 -56.12 5.07 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.524 1.14 . . . . 0.0 109.291 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -55.58 -29.93 59.92 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.115 . . . . 0.0 110.337 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 132' ' ' PHE . . . . . 0.437 ' CE1' ' HB1' ' A' ' 116' ' ' ALA . 3.5 t80 -59.3 -36.43 75.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 110.991 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -74.25 -30.33 62.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 110.037 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.347 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 147' ' ' ' CA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 159' ' ' ' CA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 171' ' ' ' CA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 183' ' ' ' CA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_