data_1jy6_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 1jy6 _Structure_validation_residue.Date_analyzed 2016-10-06 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.547 ' O ' ' N ' ' A' ' 21' ' ' LYS . . . . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.452 ' O ' ' N ' ' A' ' 16' ' ' THR . 0.3 OUTLIER -73.34 147.09 44.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.138 . . . . 0.0 109.347 179.954 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . 0.456 ' CB ' ' CB ' ' A' ' 35' ' ' ALA . 5.1 p30 -50.31 93.05 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.395 1.06 . . . . 0.0 109.28 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' THR . . . . . 0.452 ' N ' ' O ' ' A' ' 14' ' ' LEU . 11.2 m . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 110.437 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 1.3 p -129.45 111.82 23.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.488 1.118 . . . . 0.0 109.276 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . 0.453 ' CB ' ' HA ' ' A' ' 15' ' ' ASN . 2.2 mm-40 -139.05 179.08 6.71 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.127 . . . . 0.0 110.266 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . 0.775 ' NZ ' ' H ' ' A' ' 35' ' ' ALA . 0.1 OUTLIER -152.4 127.58 9.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.35 179.925 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 26.7 t-105 -78.34 131.43 37.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 107.998 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.5 t60 -116.13 120.6 39.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.367 1.042 . . . . 0.0 109.549 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 13.6 t80 -140.21 123.45 16.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 111.017 179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 40.8 t -142.79 115.41 3.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.423 ' N ' ' CD1' ' A' ' 26' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 109.287 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.048 0 N-CA-C 111.012 -0.835 . . . . 0.0 111.012 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 4.0 m-85 -117.85 134.53 54.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.547 0.793 . . . . 0.0 111.053 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.48 102.75 8.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 109.327 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.6 t -123.66 136.81 54.69 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.125 . . . . 0.0 108.298 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -141.63 135.76 30.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.432 1.083 . . . . 0.0 110.259 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 82.1 mt -96.68 155.37 3.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.552 1.157 . . . . 0.0 109.324 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.4 tt -142.4 132.46 24.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.775 ' H ' ' NZ ' ' A' ' 21' ' ' LYS . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 48.6 p . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.403 -0.221 . . . . 0.0 110.403 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -116.41 137.66 51.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.304 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 6.9 mp -117.99 118.47 32.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 1.152 . . . . 0.0 109.255 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 66.7 t30 -113.95 92.28 3.92 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.493 1.121 . . . . 0.0 109.312 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 8.5 m . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.427 1.079 . . . . 0.0 110.428 -179.989 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 2.4 t -115.77 156.25 16.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 0.0 109.349 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 3.4 mm100 -124.76 124.57 42.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 110.334 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 2.4 mtmt -129.41 75.17 1.63 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.43 1.081 . . . . 0.0 109.281 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -123.89 150.54 44.53 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 40.0 p-80 -125.5 127.46 46.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.572 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . 0.482 ' CE2' HD13 ' B' ' 26' ' ' LEU . 6.9 t80 -111.17 106.23 15.19 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.49 1.119 . . . . 0.0 111.038 179.928 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 28.1 m -129.34 99.95 5.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.263 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.482 HD13 ' CE2' ' B' ' 24' ' ' PHE . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 109.327 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.952 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 19.8 m-85 -81.31 140.0 35.06 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 0.752 . . . . 0.0 110.971 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 3.5 pttt -107.75 127.52 53.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.299 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -132.1 117.48 18.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 108.274 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -131.78 128.8 39.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 110.3 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 3.7 mp -120.23 117.63 54.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 109.263 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.4 mp -118.35 66.45 0.76 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.353 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 109.296 -179.925 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -159.35 120.04 3.17 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . 0.418 ' OD1' ' N ' ' A' ' 15' ' ' ASN . 4.6 p-10 -130.89 63.93 1.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.276 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' THR . . . . . 0.463 ' O ' ' CG ' ' A' ' 20' ' ' GLN . 2.2 m . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 110.397 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 9.3 p -80.81 56.85 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.241 -179.905 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . 0.463 ' CG ' ' O ' ' A' ' 16' ' ' THR . 36.1 mm-40 -152.56 126.41 8.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 110.349 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 10.8 mttt -118.22 145.36 45.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.572 1.17 . . . . 0.0 109.319 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -136.04 163.22 30.81 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 108.024 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 6.2 p-80 -105.71 132.01 52.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.608 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 67.9 t80 -134.08 93.24 3.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.096 . . . . 0.0 111.048 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 19.7 m -110.42 106.37 20.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 0.0 109.284 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.562 1.163 . . . . 0.0 109.262 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 23.5 m-85 -120.7 157.15 30.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 0.741 . . . . 0.0 110.93 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -111.57 101.51 9.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.437 1.085 . . . . 0.0 109.308 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -119.36 99.69 6.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 108.294 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -109.99 118.35 36.2 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.449 1.093 . . . . 0.0 110.248 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.511 HD12 ' CE2' ' B' ' 29' ' ' TYR . 52.2 mt -102.34 140.64 20.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 0.0 109.265 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -136.72 159.44 41.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.337 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.275 -179.97 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 14.1 t . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.453 -0.203 . . . . 0.0 110.453 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . 0.424 ' CB ' ' NE2' ' B' ' 20' ' ' GLN . . . -115.93 87.92 2.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.155 . . . . 0.0 109.335 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -114.08 149.59 35.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 29.7 p-10 -124.79 101.79 7.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 109.344 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.418 1.074 . . . . 0.0 110.372 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 35.0 m -101.22 162.02 3.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.261 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . 0.424 ' NE2' ' CB ' ' B' ' 13' ' ' ALA . 1.1 tm0? -110.95 112.25 23.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.244 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 41.9 pttt -119.74 133.6 55.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.332 179.907 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -111.79 134.95 53.01 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 108.052 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 5.4 p-80 -115.68 133.51 55.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 109.586 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 28.2 t80 -125.86 98.74 5.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 111.027 179.943 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 43.4 t -102.89 96.16 4.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.567 1.167 . . . . 0.0 109.305 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 109.282 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.032 0 N-CA-C 110.951 -0.86 . . . . 0.0 110.951 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . 0.511 ' CE2' HD12 ' A' ' 33' ' ' ILE . 7.8 m-85 -119.4 119.41 33.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.491 0.759 . . . . 0.0 110.931 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 16.8 tttt -102.59 97.39 7.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.596 1.185 . . . . 0.0 109.353 179.937 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -117.8 109.77 16.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 108.273 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -118.57 134.45 55.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 110.307 179.928 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 96.7 mt -123.12 132.08 72.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.559 1.162 . . . . 0.0 109.353 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -104.88 136.34 44.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.433 1.083 . . . . 0.0 109.275 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 109.256 179.983 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.461 ' CB ' ' O ' ' A' ' 21' ' ' LYS . 0.2 OUTLIER -123.8 72.99 1.18 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.338 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 60.0 t-20 -136.61 92.87 2.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 54.5 m . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.511 1.132 . . . . 0.0 110.432 -179.965 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 34.0 m -74.07 176.48 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.127 . . . . 0.0 109.353 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 20.1 pt20 -97.8 111.29 23.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 0.0 110.302 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . 0.461 ' O ' ' CB ' ' A' ' 14' ' ' LEU . 0.6 OUTLIER -131.51 153.31 49.94 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.477 1.111 . . . . 0.0 109.226 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 18.8 m95 -103.5 163.73 12.1 Favored 'General case' 0 C--N 1.326 -0.419 0 N-CA-C 108.037 -1.097 . . . . 0.0 108.037 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.493 ' NE2' ' CG2' ' A' ' 25' ' ' VAL . 13.7 t60 -124.1 112.86 17.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 109.651 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 53.5 t80 -121.43 100.91 7.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 1.091 . . . . 0.0 111.01 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.493 ' CG2' ' NE2' ' A' ' 23' ' ' HIS . 56.0 t -120.09 126.89 75.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.246 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 18.1 mt . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 179.932 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.986 0 N-CA-C 110.987 -0.845 . . . . 0.0 110.987 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 2.9 m-85 -53.62 127.56 25.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 0.776 . . . . 0.0 110.988 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -116.8 109.15 16.73 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.566 1.166 . . . . 0.0 109.283 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -130.08 109.08 10.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 108.347 179.946 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 17.1 pt-20 -114.59 136.29 53.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 110.3 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.419 ' CD1' ' CD2' ' B' ' 29' ' ' TYR . 46.2 mm -113.48 107.44 22.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.108 . . . . 0.0 109.325 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 9.4 tt -96.27 141.88 29.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.516 1.135 . . . . 0.0 109.273 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.487 1.117 . . . . 0.0 109.265 179.954 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 74.0 p . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.446 -0.205 . . . . 0.0 110.446 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -113.57 144.36 43.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.57 1.169 . . . . 0.0 109.296 -179.949 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -120.49 120.63 36.42 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.0 109.266 -179.927 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 16.7 p30 -120.38 93.4 4.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 0.0 109.266 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 1.2 m . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.158 . . . . 0.0 110.411 179.941 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.235 -0.654 . . . . 0.0 109.235 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 34.3 m -72.78 134.85 28.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.542 1.151 . . . . 0.0 109.318 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . 0.414 ' NE2' ' CZ3' ' B' ' 22' ' ' TRP . 3.6 pt20 -125.26 158.79 33.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 110.264 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -125.71 115.5 20.18 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.51 1.131 . . . . 0.0 109.33 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . 0.414 ' CZ3' ' NE2' ' B' ' 20' ' ' GLN . 0.0 OUTLIER -116.95 147.96 41.8 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.514 1.134 . . . . 0.0 107.967 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . 0.597 ' CG ' ' O ' ' B' ' 23' ' ' HIS . 1.4 p-80 -129.77 103.7 6.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.146 . . . . 0.0 109.594 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 70.9 t80 -109.61 114.62 28.39 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.511 1.132 . . . . 0.0 110.975 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 17.9 m -132.69 141.2 45.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.493 1.121 . . . . 0.0 109.296 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 5.4 mt . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.554 1.159 . . . . 0.0 109.295 -179.974 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 N-CA-C 110.97 -0.852 . . . . 0.0 110.97 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . 0.419 ' CD2' ' CD1' ' A' ' 33' ' ' ILE . 14.0 m-85 -81.67 114.34 20.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 0.767 . . . . 0.0 111.001 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 35.3 ttmt -127.11 117.34 22.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.14 . . . . 0.0 109.328 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 37.6 t -132.67 131.39 41.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 108.312 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -129.17 122.39 29.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 110.296 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 41.6 mt -124.92 141.39 45.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.145 . . . . 0.0 109.285 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -135.8 163.65 29.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 -179.999 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.386 -0.598 . . . . 0.0 109.386 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -126.42 167.08 16.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 7.2 m-20 -111.98 135.53 52.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.148 . . . . 0.0 109.252 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 25.0 m . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.532 1.145 . . . . 0.0 110.419 -179.966 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 29.0 m -90.21 133.93 30.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 9.3 pm0 -125.43 158.38 34.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.57 1.169 . . . . 0.0 110.291 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 3.2 ttmm -107.91 97.08 6.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.322 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 8.4 t-105 -107.96 116.04 31.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 108.006 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.409 ' NE2' HG21 ' A' ' 25' ' ' VAL . 0.4 OUTLIER -114.12 129.25 56.62 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 0.0 109.642 179.958 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 8.4 t80 -132.11 100.53 5.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 111.046 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.409 HG21 ' NE2' ' A' ' 23' ' ' HIS . 75.0 t -129.65 84.02 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 0.0 109.306 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.494 ' CD2' ' C ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.315 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.027 0 N-CA-C 110.982 -0.847 . . . . 0.0 110.982 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . 0.567 ' CG ' HG13 ' B' ' 33' ' ' ILE . 10.2 m-85 -124.01 146.96 48.18 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 0.76 . . . . 0.0 110.979 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 12.7 mttp -111.45 87.87 2.66 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.117 . . . . 0.0 109.326 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 4.6 m -112.45 103.72 11.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.106 . . . . 0.0 108.286 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -114.85 139.42 49.78 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.509 1.131 . . . . 0.0 110.272 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.409 HG21 ' CE1' ' B' ' 29' ' ' TYR . 2.8 mp -120.75 109.59 25.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.537 1.148 . . . . 0.0 109.272 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -116.39 76.09 1.0 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.407 1.067 . . . . 0.0 109.309 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.366 179.917 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.2 m . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.416 -0.216 . . . . 0.0 110.416 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -118.28 124.29 47.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 6.0 mt -115.43 121.89 44.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 0.0 109.275 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 45.4 m-20 -110.24 94.64 5.11 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 4.6 t . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 110.383 -179.995 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 37.0 t -87.44 156.08 3.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 2.3 pp0? -120.81 162.87 19.05 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.471 1.107 . . . . 0.0 110.32 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -120.5 138.51 53.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.246 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . 0.425 ' O ' ' CD1' ' B' ' 22' ' ' TRP . 2.4 t-105 -122.56 99.11 6.23 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 108.05 -1.093 . . . . 0.0 108.05 179.93 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . 0.518 ' CG ' ' O ' ' B' ' 23' ' ' HIS . 33.7 p-80 -105.52 96.85 6.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.605 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 8.4 t80 -112.33 123.62 50.69 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.572 1.17 . . . . 0.0 111.013 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 34.3 m -124.05 134.39 66.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 109.296 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.4 mt . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.426 1.079 . . . . 0.0 109.306 -179.968 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.034 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . 0.409 ' CE1' HG21 ' A' ' 33' ' ' ILE . 6.5 m-85 -84.13 112.78 20.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 0.761 . . . . 0.0 111.009 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -125.58 144.44 50.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.306 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 45.0 t -141.19 139.43 33.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.115 . . . . 0.0 108.24 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 29.0 tt0 -132.65 117.39 17.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.326 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . 0.567 HG13 ' CG ' ' A' ' 29' ' ' TYR . 0.0 OUTLIER -124.92 125.81 70.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.105 . . . . 0.0 109.34 179.931 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . 0.5 ' C ' ' CD2' ' B' ' 34' ' ' LEU . 0.0 OUTLIER -118.86 146.02 45.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.546 1.154 . . . . 0.0 109.299 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 0.0 109.273 179.997 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 60.0 tp -134.24 62.05 1.66 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 109.339 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 13.3 p30 -146.04 134.85 22.4 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.512 1.133 . . . . 0.0 109.276 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.5 t . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.492 1.12 . . . . 0.0 110.414 179.984 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 26.8 m -126.28 171.81 14.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.321 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 17.6 pt20 -123.87 80.27 1.79 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 110.313 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 10.8 ttpp -107.76 151.48 25.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -128.46 122.9 32.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 108.004 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 26.5 t60 -99.78 116.31 31.57 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.604 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.57 ' CE1' HD22 ' A' ' 26' ' ' LEU . 23.7 t80 -117.79 102.89 9.47 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.43 1.081 . . . . 0.0 110.99 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 33.4 m -129.36 121.76 54.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.532 1.145 . . . . 0.0 109.307 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.57 HD22 ' CE1' ' A' ' 24' ' ' PHE . 1.2 pp . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 109.339 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.987 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . 0.621 ' CG ' HG13 ' B' ' 33' ' ' ILE . 13.1 m-85 -78.92 133.94 36.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.413 0.714 . . . . 0.0 110.974 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 9.0 pttt -116.46 117.16 29.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.555 1.159 . . . . 0.0 109.362 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 39.7 m -114.15 124.05 51.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 108.262 -179.93 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 12.2 pt-20 -118.03 114.24 22.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.152 . . . . 0.0 110.307 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.473 HG22 ' CE1' ' B' ' 29' ' ' TYR . 3.6 mt -118.19 147.4 21.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.12 . . . . 0.0 109.363 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.414 ' N ' HG23 ' A' ' 33' ' ' ILE . 0.2 OUTLIER -106.76 145.85 31.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.276 179.967 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.258 179.966 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 35.0 m . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.405 -0.221 . . . . 0.0 110.405 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -120.52 86.19 2.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.232 -179.928 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . 0.412 HD11 ' O ' ' B' ' 14' ' ' LEU . 0.0 OUTLIER -122.57 167.28 13.58 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 0.0 109.318 179.949 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 39.0 p30 -143.74 160.16 41.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.414 1.071 . . . . 0.0 109.314 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 71.8 p . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 110.415 179.954 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.383 -0.599 . . . . 0.0 109.383 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 7.2 p -147.18 171.42 3.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.308 179.922 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 13.5 tt0 -108.59 120.42 42.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.435 1.084 . . . . 0.0 110.266 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -126.61 141.23 51.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.257 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . 0.497 ' O ' ' CD1' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -117.64 106.96 13.65 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.503 1.127 . . . . 0.0 107.966 180.0 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 10.2 t-80 -115.31 94.12 4.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.572 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . 0.491 ' CB ' ' CZ2' ' B' ' 22' ' ' TRP . 15.2 t80 -116.09 134.05 55.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.582 1.176 . . . . 0.0 110.982 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 12.5 m -124.28 146.69 29.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.533 1.146 . . . . 0.0 109.293 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.125 . . . . 0.0 109.317 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.045 0 N-CA-C 110.959 -0.856 . . . . 0.0 110.959 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . 0.473 ' CE1' HG22 ' A' ' 33' ' ' ILE . 2.9 m-85 -81.33 100.0 8.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 0.765 . . . . 0.0 110.985 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -128.85 136.72 50.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.143 . . . . 0.0 109.338 179.928 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 15.5 t -132.58 131.68 41.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.534 1.146 . . . . 0.0 108.318 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 13.5 pt-20 -121.23 125.62 47.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 110.32 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . 0.621 HG13 ' CG ' ' A' ' 29' ' ' TYR . 0.0 OUTLIER -127.07 117.54 47.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.557 1.161 . . . . 0.0 109.289 -179.952 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . 0.474 ' N ' HD13 ' B' ' 33' ' ' ILE . 0.8 OUTLIER -106.09 148.89 27.28 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.116 . . . . 0.0 109.249 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 -179.966 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.8 pp -150.88 82.38 1.33 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 109.334 -179.933 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . 0.401 ' CA ' ' HE3' ' A' ' 21' ' ' LYS . 0.9 OUTLIER -49.59 127.26 15.24 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 -179.945 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 20.2 m . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.13 . . . . 0.0 110.376 -179.977 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 70.7 t -116.36 132.01 67.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.328 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -110.14 138.75 46.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.572 1.17 . . . . 0.0 110.259 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . 0.773 ' H ' ' NZ ' ' A' ' 21' ' ' LYS . 0.0 OUTLIER -133.81 -177.34 4.51 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.53 1.144 . . . . 0.0 109.274 179.953 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . 0.415 ' CB ' ' O ' ' A' ' 21' ' ' LYS . 4.9 t-105 167.61 130.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 108.01 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -127.06 113.1 15.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.424 1.078 . . . . 0.0 109.603 -179.931 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 72.4 t80 -132.8 97.06 3.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.565 1.166 . . . . 0.0 110.968 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 35.0 m -102.31 122.11 54.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.137 . . . . 0.0 109.311 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.271 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.952 0 N-CA-C 111.055 -0.818 . . . . 0.0 111.055 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . 0.41 ' CE1' HG23 ' B' ' 33' ' ' ILE . 0.2 OUTLIER -97.07 95.22 7.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 0.742 . . . . 0.0 110.997 179.993 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 3.0 ttmm -106.25 127.32 53.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.391 1.057 . . . . 0.0 109.296 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 2.3 t -137.11 119.5 15.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 108.326 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -129.11 126.01 38.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.26 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.47 HD12 ' CD2' ' B' ' 29' ' ' TYR . 5.8 mm -100.58 121.2 51.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -117.15 153.98 31.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.145 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.582 1.176 . . . . 0.0 109.339 179.958 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 50.8 p . . . . . 0 N--CA 1.452 -0.374 0 N-CA-C 110.389 -0.226 . . . . 0.0 110.389 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -123.97 100.89 6.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 0.0 109.28 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -132.26 168.99 17.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.308 179.922 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -91.92 109.47 20.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 109.305 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 23.4 m . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.492 1.12 . . . . 0.0 110.363 -179.927 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.235 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 92.7 t -99.27 113.89 35.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -88.06 138.49 31.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.58 1.175 . . . . 0.0 110.269 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.6 pttt -102.81 142.25 34.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 109.34 179.937 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -130.01 73.53 1.53 Allowed 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 107.969 -1.123 . . . . 0.0 107.969 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . 0.438 ' CD2' ' OE2' ' B' ' 32' ' ' GLU . 31.3 m80 -95.85 97.04 9.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.597 1.186 . . . . 0.0 109.575 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . 0.559 ' CE1' HD21 ' B' ' 26' ' ' LEU . 68.3 t80 -113.48 90.17 3.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 0.0 110.989 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 29.6 m -127.47 76.27 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.435 1.085 . . . . 0.0 109.274 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.559 HD21 ' CE1' ' B' ' 24' ' ' PHE . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.428 1.08 . . . . 0.0 109.342 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.038 0 N-CA-C 111.046 -0.822 . . . . 0.0 111.046 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . 0.47 ' CD2' HD12 ' A' ' 33' ' ' ILE . 9.8 m-85 -107.37 151.21 25.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.557 0.798 . . . . 0.0 110.983 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -128.88 89.55 2.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.452 1.095 . . . . 0.0 109.364 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -121.53 118.84 30.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.437 1.086 . . . . 0.0 108.319 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . 0.438 ' OE2' ' CD2' ' B' ' 23' ' ' HIS . 4.2 mt-10 -125.69 114.14 18.27 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.577 1.173 . . . . 0.0 110.276 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . 0.41 HG23 ' CE1' ' A' ' 29' ' ' TYR . 5.3 mt -124.39 142.71 40.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -121.34 134.12 55.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.582 1.176 . . . . 0.0 109.236 -179.996 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 5.1 mp -96.73 116.14 28.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . 0.408 ' CG ' ' O ' ' A' ' 15' ' ' ASN . 6.1 p-10 -126.5 116.03 20.47 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.43 1.081 . . . . 0.0 109.323 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' THR . . . . . 0.434 ' O ' ' CG1' ' A' ' 19' ' ' VAL . 24.0 m . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.451 1.094 . . . . 0.0 110.437 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.245 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.434 ' CG1' ' O ' ' A' ' 16' ' ' THR . 7.9 p -127.92 123.62 61.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -115.83 122.98 47.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.138 . . . . 0.0 110.279 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 8.7 ptpt -115.89 59.88 0.72 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . 0.438 ' CZ3' ' CB ' ' A' ' 24' ' ' PHE . 4.8 p-90 -95.09 130.31 41.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 108.042 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.43 ' NE2' HG13 ' A' ' 25' ' ' VAL . 2.5 t-80 -105.85 112.56 25.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 109.623 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.438 ' CB ' ' CZ3' ' A' ' 22' ' ' TRP . 84.5 t80 -132.89 109.73 9.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.104 . . . . 0.0 111.029 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.43 HG13 ' NE2' ' A' ' 23' ' ' HIS . 10.8 m -117.48 120.16 63.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 109.298 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.485 1.115 . . . . 0.0 109.273 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.966 0 N-CA-C 111.055 -0.818 . . . . 0.0 111.055 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . 0.577 ' CD2' HD11 ' B' ' 33' ' ' ILE . 6.7 m-85 -124.5 122.61 38.1 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 0.76 . . . . 0.0 111.03 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -107.37 102.16 11.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.218 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 8.6 t -130.59 98.81 4.77 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 108.353 179.913 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 17.4 pm0 -118.79 142.96 47.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.135 . . . . 0.0 110.262 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.545 HD11 ' CD1' ' B' ' 29' ' ' TYR . 40.8 mm -106.85 111.3 35.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.552 1.157 . . . . 0.0 109.315 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 15.1 mt -120.83 66.17 0.85 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.275 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.275 -179.989 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 12.4 m . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.386 -0.227 . . . . 0.0 110.386 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -117.51 137.26 52.67 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.122 . . . . 0.0 109.29 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 49.3 tp -117.18 127.25 53.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.339 179.934 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 15.5 t30 -120.99 96.99 5.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 109.334 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 1.8 t . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 110.438 -179.978 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 53.8 t -120.2 103.68 14.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 109.271 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 26.9 mt-30 -118.64 106.52 12.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.32 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 52.2 mttt -119.13 77.58 1.21 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 12.3 p-90 -116.13 136.56 52.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.562 1.164 . . . . 0.0 108.028 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 21.8 t-160 -118.46 134.39 55.11 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.552 1.158 . . . . 0.0 109.573 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . 0.436 ' CZ ' HD23 ' B' ' 26' ' ' LEU . 58.8 t80 -120.2 89.25 3.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 111.036 179.911 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 14.8 p -120.72 66.85 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.296 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.436 HD23 ' CZ ' ' B' ' 24' ' ' PHE . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.431 1.082 . . . . 0.0 109.332 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.017 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . 0.545 ' CD1' HD11 ' A' ' 33' ' ' ILE . 22.3 m-85 -136.49 141.42 43.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 0.762 . . . . 0.0 111.023 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 5.5 mmtt -119.7 75.99 1.11 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.561 1.163 . . . . 0.0 109.251 -179.937 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 39.3 t -118.69 110.21 17.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.567 1.167 . . . . 0.0 108.344 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 9.9 tt0 -119.52 142.21 48.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.424 1.078 . . . . 0.0 110.302 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . 0.577 HD11 ' CD2' ' A' ' 29' ' ' TYR . 42.5 mm -118.45 130.54 73.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.289 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -119.78 77.71 1.26 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 109.248 -179.94 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.152 . . . . 0.0 109.333 179.977 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.625 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -117.95 101.62 8.42 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.306 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -71.7 127.26 32.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.48 1.112 . . . . 0.0 109.296 -179.941 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 23.7 m . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 110.465 179.99 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 16.4 m -79.48 156.93 4.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 5.6 pt20 -108.68 147.1 32.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 110.339 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 6.7 ttpt -144.1 120.8 11.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.562 1.164 . . . . 0.0 109.242 -179.932 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . 0.468 ' CH2' ' O ' ' A' ' 23' ' ' HIS . 7.2 t-105 -93.16 130.41 38.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 108.05 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.468 ' O ' ' CH2' ' A' ' 22' ' ' TRP . 2.5 t-160 -96.57 125.67 41.21 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.546 1.154 . . . . 0.0 109.561 -179.924 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.525 ' CE2' HD11 ' A' ' 26' ' ' LEU . 22.6 t80 -116.85 84.05 2.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 111.041 179.928 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 21.3 m -103.25 109.86 28.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.454 1.096 . . . . 0.0 109.294 -179.94 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.525 HD11 ' CE2' ' A' ' 24' ' ' PHE . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.447 1.092 . . . . 0.0 109.296 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 N-CA-C 111.008 -0.837 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 6.4 m-85 -132.79 156.89 46.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.444 0.732 . . . . 0.0 111.002 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 4.5 tttp -117.83 106.24 12.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 109.287 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 9.2 t -115.76 149.04 39.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 108.299 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 32.2 mt-10 -137.92 144.72 41.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.259 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.493 HG22 ' CE1' ' B' ' 29' ' ' TYR . 6.9 mt -124.84 128.17 73.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 109.3 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 30.9 mt -108.65 161.65 14.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 109.297 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.327 -179.946 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 13.8 m . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 110.46 -0.2 . . . . 0.0 110.46 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -123.29 111.55 16.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.53 1.144 . . . . 0.0 109.282 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 1.4 tt -132.07 117.75 18.76 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.552 1.157 . . . . 0.0 109.33 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -115.21 81.41 1.57 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.538 1.149 . . . . 0.0 109.329 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 1.2 m . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.529 1.143 . . . . 0.0 110.409 179.972 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.354 -0.609 . . . . 0.0 109.354 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 10.0 p -105.38 152.77 7.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.601 1.188 . . . . 0.0 109.274 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -133.29 114.43 13.76 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.528 1.142 . . . . 0.0 110.227 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -127.88 80.24 1.95 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.618 1.199 . . . . 0.0 109.307 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 16.7 t-105 -112.88 146.66 38.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 108.009 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 12.0 p-80 -112.35 132.36 55.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.584 1.177 . . . . 0.0 109.557 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . 0.457 ' CE1' HD23 ' B' ' 26' ' ' LEU . 50.9 t80 -119.48 96.22 5.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.985 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 2.1 t -130.99 68.1 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.457 HD23 ' CE1' ' B' ' 24' ' ' PHE . 4.5 pp . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.245 -179.933 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.994 0 N-CA-C 111.009 -0.836 . . . . 0.0 111.009 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . 0.493 ' CE1' HG22 ' A' ' 33' ' ' ILE . 4.4 m-30 -114.7 156.15 25.31 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 0.745 . . . . 0.0 110.992 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 13.5 mttt -123.39 98.79 6.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.444 1.09 . . . . 0.0 109.317 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 33.6 m -122.35 145.68 48.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.155 . . . . 0.0 108.311 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -144.35 130.37 19.47 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.564 1.165 . . . . 0.0 110.272 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 91.8 mt -107.6 97.07 5.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.5 1.125 . . . . 0.0 109.337 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 5.1 mt -126.52 118.15 24.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.28 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 109.267 179.996 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.2 mm? -126.8 166.55 17.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 0.0 109.348 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 44.5 t-20 -104.59 103.6 13.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.456 1.097 . . . . 0.0 109.328 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.425 0 O-C-N 124.422 1.076 . . . . 0.0 110.362 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 27.8 m -80.72 152.0 4.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.344 179.945 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -117.83 161.56 19.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.418 1.074 . . . . 0.0 110.306 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.5 138.71 53.69 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.459 1.1 . . . . 0.0 109.307 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 63.9 m95 -121.55 73.94 1.09 Allowed 'General case' 0 C--N 1.326 -0.444 0 N-CA-C 108.039 -1.097 . . . . 0.0 108.039 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 4.2 t-160 -103.43 98.28 8.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.608 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.426 ' CE2' ' CD1' ' A' ' 26' ' ' LEU . 72.4 t80 -119.14 110.46 17.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.559 1.162 . . . . 0.0 110.955 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 7.1 m -123.12 104.08 13.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.084 . . . . 0.0 109.31 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.448 ' CD2' ' C ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.339 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.026 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . 0.572 ' CD2' HD13 ' B' ' 33' ' ' ILE . 7.1 m-85 -103.41 158.59 16.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.57 0.806 . . . . 0.0 111.007 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -135.41 99.86 4.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.275 -179.951 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -108.15 132.75 53.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.428 1.08 . . . . 0.0 108.309 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . 0.717 ' CG ' ' OE2' ' A' ' 32' ' ' GLU . . . -133.18 107.84 8.43 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 110.239 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.52 HD12 ' CE2' ' B' ' 29' ' ' TYR . 47.1 mt -123.3 97.52 4.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 109.304 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.6 tm? -106.02 121.53 44.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.147 . . . . 0.0 109.301 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.402 1.064 . . . . 0.0 109.317 179.98 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 11.3 t . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.348 -0.242 . . . . 0.0 110.348 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -106.34 99.16 8.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 109.34 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -117.5 135.15 54.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.573 1.171 . . . . 0.0 109.335 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 18.3 p-10 -102.32 128.17 49.0 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.544 1.153 . . . . 0.0 109.253 -179.935 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 6.5 t . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 110.291 -179.933 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.25 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 79.5 t -116.88 122.85 70.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 109.333 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -115.02 123.03 48.02 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.131 . . . . 0.0 110.314 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 4.3 mttp -125.58 119.43 28.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.139 . . . . 0.0 109.336 179.943 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 12.7 m95 -117.86 122.45 43.37 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 107.962 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -115.88 121.98 43.99 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.083 . . . . 0.0 109.583 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . 0.474 ' CE2' HD13 ' B' ' 26' ' ' LEU . 16.5 t80 -122.05 96.81 5.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.471 1.107 . . . . 0.0 110.99 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 16.6 t -104.53 132.27 51.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.474 HD13 ' CE2' ' B' ' 24' ' ' PHE . 12.0 mt . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.327 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.965 0 N-CA-C 111.009 -0.836 . . . . 0.0 111.009 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . 0.52 ' CE2' HD12 ' A' ' 33' ' ' ILE . 2.1 m-85 -66.58 112.88 4.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 0.785 . . . . 0.0 111.008 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 11.6 ttmt -112.35 92.23 3.95 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.123 . . . . 0.0 109.278 -179.936 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 8.7 t -118.25 123.76 46.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 108.27 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 1.3 pm0 -116.85 136.15 53.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 110.279 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . 0.572 HD13 ' CD2' ' A' ' 29' ' ' TYR . 6.1 mm -109.78 128.19 66.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.428 1.08 . . . . 0.0 109.312 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 6.8 tt -115.92 141.58 47.91 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.429 1.081 . . . . 0.0 109.255 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.295 179.972 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -143.68 68.7 1.28 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.589 1.181 . . . . 0.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.6 p30 -108.36 123.61 49.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 25.3 p . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.397 1.06 . . . . 0.0 110.434 -179.968 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 2.9 p -106.93 170.02 2.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.502 1.126 . . . . 0.0 109.327 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . 0.422 ' C ' ' HE3' ' A' ' 21' ' ' LYS . 0.1 OUTLIER -149.35 72.65 1.16 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . 0.515 ' CG ' ' HA ' ' A' ' 34' ' ' LEU . 2.1 mmtp -129.46 142.75 50.71 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.557 1.161 . . . . 0.0 109.275 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -108.47 156.42 19.49 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.999 -1.111 . . . . 0.0 107.999 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.466 ' O ' ' CD2' ' A' ' 23' ' ' HIS . 1.0 OUTLIER -129.43 109.79 11.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.658 179.912 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 62.4 t80 -116.97 136.01 53.26 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.473 1.108 . . . . 0.0 110.996 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 4.1 t -120.53 142.65 35.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.458 1.099 . . . . 0.0 109.292 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.286 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.041 0 N-CA-C 110.974 -0.85 . . . . 0.0 110.974 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . 0.429 ' CD2' HD12 ' B' ' 33' ' ' ILE . 6.3 m-85 -83.01 120.37 25.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.481 0.754 . . . . 0.0 111.028 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -119.74 135.46 54.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.453 1.096 . . . . 0.0 109.319 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -127.63 125.71 40.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 108.319 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -127.24 133.1 50.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.103 . . . . 0.0 110.324 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.478 ' CD1' ' CE2' ' B' ' 29' ' ' TYR . 81.4 mt -126.43 66.39 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.515 ' HA ' ' CG ' ' A' ' 21' ' ' LYS . 0.2 OUTLIER -103.77 151.67 22.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 179.974 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.422 ' N ' ' HG ' ' A' ' 34' ' ' LEU . . . . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.531 1.144 . . . . 0.0 109.288 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 19.0 m . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.341 -0.244 . . . . 0.0 110.341 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . 0.568 ' HB3' ' CE3' ' B' ' 22' ' ' TRP . . . -107.71 106.61 17.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.225 -179.953 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -120.63 136.13 54.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.429 1.081 . . . . 0.0 109.286 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 21.9 p-10 -102.73 89.51 3.51 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.427 1.079 . . . . 0.0 109.298 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 5.4 t . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 110.378 -179.955 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 32.1 m -90.66 163.57 2.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 109.293 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -104.94 163.65 12.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.347 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.49 97.19 4.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.105 . . . . 0.0 109.317 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . 0.568 ' CE3' ' HB3' ' B' ' 13' ' ' ALA . 30.9 t-105 -114.15 118.98 35.54 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 8.4 p-80 -105.43 136.33 45.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.552 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . 0.516 ' CZ ' HD12 ' B' ' 26' ' ' LEU . 5.3 t80 -131.28 110.33 11.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 111.007 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 31.9 m -126.2 93.89 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 0.0 109.33 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.516 HD12 ' CZ ' ' B' ' 24' ' ' PHE . 8.4 mt . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 109.274 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.919 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . 0.478 ' CE2' ' CD1' ' A' ' 33' ' ' ILE . 8.7 m-85 -119.11 147.57 44.02 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.492 0.76 . . . . 0.0 110.952 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 4.1 tptt -124.33 83.17 2.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.319 179.949 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 6.7 t -109.57 130.03 55.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.148 . . . . 0.0 108.33 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 19.2 tt0 -118.32 137.88 52.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 110.247 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . 0.429 HD12 ' CD2' ' A' ' 29' ' ' TYR . 41.0 mm -119.97 111.51 32.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.161 . . . . 0.0 109.299 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -114.05 81.52 1.55 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.285 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.31 179.936 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -131.54 137.31 48.43 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.474 1.109 . . . . 0.0 109.288 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -110.98 128.07 55.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 1.143 . . . . 0.0 109.317 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 28.5 m . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 110.441 179.952 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.342 -0.614 . . . . 0.0 109.342 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 24.9 m -75.06 161.09 4.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -126.76 163.09 24.3 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.539 1.149 . . . . 0.0 110.316 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 26.8 tttt -132.58 148.62 52.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.558 1.161 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 35.7 p-90 -124.99 109.19 12.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 107.984 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.481 ' CE1' ' CD ' ' A' ' 32' ' ' GLU . 5.5 t60 -101.75 106.28 17.27 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.532 1.145 . . . . 0.0 109.612 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.536 ' CZ ' ' CD2' ' A' ' 26' ' ' LEU . 44.6 t80 -121.08 84.61 2.26 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.476 1.11 . . . . 0.0 110.959 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.495 ' O ' ' CG1' ' A' ' 25' ' ' VAL . 10.0 p -118.44 75.36 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.318 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.536 ' CD2' ' CZ ' ' A' ' 24' ' ' PHE . 2.4 pp . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 109.276 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.0 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . 0.583 ' CD2' HD12 ' B' ' 33' ' ' ILE . 3.5 m-85 -129.58 105.15 7.87 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 0.751 . . . . 0.0 110.981 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -104.11 91.02 3.77 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 43.1 t -133.23 114.42 13.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.427 1.079 . . . . 0.0 108.403 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . 0.481 ' CD ' ' CE1' ' A' ' 23' ' ' HIS . 15.5 mt-10 -120.88 120.62 36.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 110.314 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.572 HD12 ' CD2' ' B' ' 29' ' ' TYR . 45.9 mm -119.23 140.34 43.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 109.261 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.2 pp -122.93 147.02 47.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.563 1.164 . . . . 0.0 109.304 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.304 179.967 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 15.0 t . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -111.58 92.69 4.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.449 1.093 . . . . 0.0 109.238 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 9.4 tp -121.57 89.89 3.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.58 1.175 . . . . 0.0 109.265 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 7.0 p-10 -113.91 70.78 0.73 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.15 . . . . 0.0 109.309 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 5.3 t . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.115 . . . . 0.0 110.421 -179.964 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.236 -0.653 . . . . 0.0 109.236 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 12.2 p -68.24 139.2 21.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.604 1.19 . . . . 0.0 109.272 -179.909 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . 0.516 ' O ' ' CE ' ' B' ' 21' ' ' LYS . 3.2 tt0 -159.53 85.13 0.77 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.425 1.078 . . . . 0.0 110.321 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . 0.516 ' CE ' ' O ' ' B' ' 20' ' ' GLN . 16.7 mmtt -139.09 164.46 29.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.126 . . . . 0.0 109.34 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -113.81 125.03 53.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 108.097 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . 0.429 ' O ' ' CG ' ' B' ' 23' ' ' HIS . 0.8 OUTLIER -123.48 92.6 3.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.623 -179.982 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 11.9 t80 -123.77 106.99 10.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 111.014 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . 0.406 ' HA ' ' O ' ' B' ' 29' ' ' TYR . 5.0 p -124.55 66.12 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 44.9 mt . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.391 1.057 . . . . 0.0 109.268 -179.953 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.975 0 N-CA-C 111.021 -0.831 . . . . 0.0 111.021 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . 0.572 ' CD2' HD12 ' A' ' 33' ' ' ILE . 3.4 m-85 -134.61 110.87 9.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 0.759 . . . . 0.0 110.998 -179.946 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 2.1 ttpp -105.49 90.78 3.52 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 179.947 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 15.7 t -125.23 117.64 24.27 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.119 . . . . 0.0 108.247 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -125.54 100.43 6.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.426 1.079 . . . . 0.0 110.317 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . 0.583 HD12 ' CD2' ' A' ' 29' ' ' TYR . 21.9 mm -106.47 73.6 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 109.253 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . 0.503 ' HA ' ' CG ' ' B' ' 21' ' ' LYS . 0.2 OUTLIER -111.43 153.36 26.21 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.577 1.173 . . . . 0.0 109.317 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.535 0 O-C-N 124.562 1.164 . . . . 0.0 109.321 179.951 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.444 ' CB ' ' HB3' ' A' ' 22' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 4.1 pp -101.64 133.26 46.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.406 1.066 . . . . 0.0 109.305 179.948 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.1 p30 -106.66 92.72 4.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.32 179.945 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 30.2 p . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 110.34 -179.989 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.237 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 3.2 m -133.06 142.42 42.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 8.2 tm0? -143.47 93.33 2.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 110.308 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -133.5 153.74 51.39 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.423 1.077 . . . . 0.0 109.335 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . 0.444 ' HB3' ' CB ' ' A' ' 13' ' ' ALA . 8.8 p-90 -123.8 124.78 43.43 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 108.056 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 2.4 t-160 -116.76 102.7 9.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.611 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 10.3 t80 -122.82 107.97 12.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 110.966 -179.929 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 6.9 p -112.99 136.96 47.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.267 -179.945 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 2.0 mp . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.437 1.086 . . . . 0.0 109.293 -179.993 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 N-CA-C 110.971 -0.852 . . . . 0.0 110.971 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -76.96 102.24 6.33 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.46 0.741 . . . . 0.0 111.002 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 12.2 ttmt -114.53 112.39 22.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.446 1.091 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -127.62 96.17 4.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 108.349 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -113.33 125.36 54.19 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.546 1.154 . . . . 0.0 110.24 -179.945 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 2.7 mp -130.28 122.76 54.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 109.271 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -114.43 139.92 49.12 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 109.281 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.258 179.97 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 28.1 p . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.418 -0.216 . . . . 0.0 110.418 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -125.85 122.64 36.7 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.459 1.099 . . . . 0.0 109.257 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 1.2 mm? -108.68 139.79 42.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.43 1.081 . . . . 0.0 109.226 -179.944 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 25.0 p-10 -99.54 136.05 40.04 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.271 179.94 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 16' ' ' THR . . . . . 0.486 ' CG2' ' O ' ' B' ' 16' ' ' THR . 15.3 t . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 110.485 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.238 -0.652 . . . . 0.0 109.238 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 7.4 m -74.64 162.11 4.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.265 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 43.9 mt-30 -124.2 147.12 48.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.163 . . . . 0.0 110.273 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 28.0 pttt -134.74 130.9 36.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 2.7 p90 -126.37 92.8 3.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 108.016 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 31.1 p-80 -106.91 129.48 54.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.449 1.093 . . . . 0.0 109.561 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 56.9 t80 -125.54 100.31 6.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 110.925 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 20.8 m -101.11 138.25 25.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 109.366 179.905 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 7.6 mt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.608 1.192 . . . . 0.0 109.284 -179.97 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.016 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 4.6 m-85 -77.37 109.3 11.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 0.776 . . . . 0.0 111.013 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 1.6 mttm -111.7 91.02 3.5 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.565 1.165 . . . . 0.0 109.369 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -114.02 101.54 9.34 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 108.267 -179.922 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -126.37 136.04 52.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 110.245 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 3.3 mp -133.18 148.91 31.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.098 . . . . 0.0 109.362 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -118.87 128.0 54.03 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.539 1.149 . . . . 0.0 109.354 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.408 1.068 . . . . 0.0 109.255 -179.917 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -146.06 67.04 1.19 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.544 1.153 . . . . 0.0 109.278 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 19.0 p-10 -123.0 105.12 9.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.367 179.931 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 9.7 t . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 0.0 110.416 -179.942 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 13.3 p -111.04 150.89 13.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.544 1.153 . . . . 0.0 109.279 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -134.97 77.57 1.69 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.455 1.097 . . . . 0.0 110.346 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . 0.409 ' HG3' ' O ' ' A' ' 21' ' ' LYS . 14.5 ptmt -113.56 76.12 0.96 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.458 1.099 . . . . 0.0 109.258 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . 0.65 ' CD1' ' O ' ' A' ' 22' ' ' TRP . 0.1 OUTLIER -132.83 72.29 1.49 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.137 . . . . 0.0 107.979 -179.938 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.554 ' CB ' ' HA ' ' A' ' 32' ' ' GLU . 0.2 OUTLIER -98.37 175.39 6.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 0.0 109.623 179.972 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.461 ' N ' ' CD2' ' A' ' 23' ' ' HIS . 2.8 t80 -134.29 119.76 19.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 110.973 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 6.2 p -100.64 150.47 5.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.2 tm? . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.133 . . . . 0.0 109.348 -179.986 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 N-CA-C 111.02 -0.832 . . . . 0.0 111.02 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 6.2 m-85 -75.2 102.08 4.85 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 0.765 . . . . 0.0 110.988 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.416 ' O ' ' SG ' ' B' ' 31' ' ' CYS . 1.3 ptpt -129.1 137.81 51.46 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.095 . . . . 0.0 109.295 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -132.26 93.93 3.36 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.453 1.096 . . . . 0.0 108.392 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . 0.554 ' HA ' ' CB ' ' A' ' 23' ' ' HIS . 4.2 pm0 -89.15 150.99 22.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 110.321 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.584 HG22 ' CD1' ' B' ' 29' ' ' TYR . 97.0 mt -135.86 78.45 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.503 1.127 . . . . 0.0 109.313 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.448 ' HG ' ' N ' ' A' ' 35' ' ' ALA . 0.2 OUTLIER -110.56 146.68 35.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.42 1.075 . . . . 0.0 109.317 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.448 ' N ' ' HG ' ' A' ' 34' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.28 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.2 t . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.41 -0.218 . . . . 0.0 110.41 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -116.74 144.76 44.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.384 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -113.93 108.15 16.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.429 1.081 . . . . 0.0 109.342 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -123.9 91.06 3.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.562 1.164 . . . . 0.0 109.284 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 60.4 p . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 110.379 179.976 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 30.4 m -119.84 130.62 73.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 109.294 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 18.5 tt0 -123.76 102.4 7.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.167 . . . . 0.0 110.311 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . 0.411 ' HG3' ' O ' ' B' ' 21' ' ' LYS . 0.4 OUTLIER -127.84 100.2 5.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . 0.608 ' CZ2' ' CD1' ' B' ' 24' ' ' PHE . 0.1 OUTLIER -122.31 122.33 38.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 108.036 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 3.3 p-80 -114.49 123.84 50.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 109.659 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . 0.608 ' CD1' ' CZ2' ' B' ' 22' ' ' TRP . 0.8 OUTLIER -128.89 118.43 22.66 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 110.98 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 40.1 t -123.74 92.05 2.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.583 HD12 ' CE2' ' B' ' 24' ' ' PHE . 13.2 mt . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.443 1.089 . . . . 0.0 109.313 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.047 0 N-CA-C 110.934 -0.866 . . . . 0.0 110.934 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . 0.584 ' CD1' HG22 ' A' ' 33' ' ' ILE . 13.2 m-85 -130.79 154.28 48.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 0.772 . . . . 0.0 110.97 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 1.5 mtmp? -122.65 103.99 9.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.122 . . . . 0.0 109.352 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . 0.416 ' SG ' ' O ' ' A' ' 30' ' ' LYS . 4.7 t -119.71 128.92 54.24 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.448 1.092 . . . . 0.0 108.299 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -133.38 114.08 13.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.46 1.1 . . . . 0.0 110.243 -179.913 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 15.1 mt -107.24 108.08 24.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.419 1.074 . . . . 0.0 109.335 179.951 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.4 pp -105.65 148.62 27.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.467 1.105 . . . . 0.0 109.354 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.452 1.095 . . . . 0.0 109.305 -179.986 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.456 ' HB3' ' CB ' ' A' ' 22' ' ' TRP . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -105.58 116.07 31.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.31 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 27.7 t-20 -83.7 116.6 22.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.156 . . . . 0.0 109.275 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.8 m . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.377 179.987 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 8.0 p -67.14 134.65 29.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 109.292 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 8.4 pt20 -99.85 151.7 20.98 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.139 . . . . 0.0 110.229 -179.933 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 6.3 mttt -135.59 135.05 39.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . 0.456 ' CB ' ' HB3' ' A' ' 13' ' ' ALA . 1.9 p-90 -120.84 122.99 41.47 Favored 'General case' 0 C--N 1.326 -0.443 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 6.1 p-80 -94.54 134.14 37.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.088 . . . . 0.0 109.593 179.94 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 69.4 t80 -135.59 95.59 3.28 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.434 1.084 . . . . 0.0 110.944 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 28.1 t -110.4 138.68 37.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 6.8 mt . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.128 . . . . 0.0 109.311 179.992 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 111.026 -0.83 . . . . 0.0 111.026 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . 0.572 ' CD2' HD11 ' B' ' 33' ' ' ILE . 45.9 m-85 -77.74 112.05 14.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 0.762 . . . . 0.0 111.025 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 2.0 tttt -136.52 102.0 4.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.296 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . 0.468 ' SG ' ' N ' ' A' ' 32' ' ' GLU . 0.0 OUTLIER -155.64 166.44 33.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 108.32 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . 0.468 ' N ' ' SG ' ' A' ' 31' ' ' CYS . 0.8 OUTLIER -147.64 164.69 32.71 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 1.141 . . . . 0.0 110.259 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 75.9 mt -135.29 143.73 36.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.311 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 2.8 pp -115.57 129.73 56.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.241 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.424 0 O-C-N 124.479 1.112 . . . . 0.0 109.254 -179.977 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 12.4 m . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.351 -0.24 . . . . 0.0 110.351 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -123.35 124.48 43.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.356 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -113.78 127.32 55.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.51 1.131 . . . . 0.0 109.279 -179.955 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 21.8 m-20 -113.29 132.02 55.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.333 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 3.3 t . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 110.336 179.999 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 21.8 m -68.44 148.79 11.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.513 1.133 . . . . 0.0 109.248 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -126.88 148.52 50.0 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.5 1.125 . . . . 0.0 110.354 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 11.4 tmtt? -111.36 74.68 0.88 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.599 1.187 . . . . 0.0 109.293 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . 0.413 ' O ' ' CD1' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -114.19 127.94 56.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 107.964 -179.985 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 73.4 t60 -100.79 161.64 13.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.11 . . . . 0.0 109.624 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . 0.511 ' CZ ' HD11 ' B' ' 26' ' ' LEU . 10.2 t80 -152.75 120.86 6.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.577 1.173 . . . . 0.0 110.978 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 9.6 p -130.37 131.46 65.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.543 1.152 . . . . 0.0 109.345 179.932 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.511 HD11 ' CZ ' ' B' ' 24' ' ' PHE . 26.8 mt . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.449 1.093 . . . . 0.0 109.281 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.936 0 N-CA-C 111.016 -0.834 . . . . 0.0 111.016 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 6.8 m-85 -77.09 126.08 30.37 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.434 0.726 . . . . 0.0 111.03 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 5.0 ttpt -128.9 94.01 3.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 109.308 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -111.42 147.39 35.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 108.29 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 48.5 tt0 -147.65 145.41 28.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.286 179.929 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . 0.572 HD11 ' CD2' ' A' ' 29' ' ' TYR . 3.6 mm -122.8 89.3 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 109.3 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -113.7 131.69 56.08 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.488 1.117 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.491 1.12 . . . . 0.0 109.279 179.974 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.245 -0.65 . . . . 0.0 109.245 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -123.74 114.64 20.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.569 1.168 . . . . 0.0 109.242 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.9 m-20 -100.47 81.08 2.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.235 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' THR . . . . . 0.408 ' O ' ' CG2' ' A' ' 16' ' ' THR . 1.1 t . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 110.379 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.266 -0.642 . . . . 0.0 109.266 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 17.9 m -65.48 165.87 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.438 1.087 . . . . 0.0 109.329 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.6 pp0? -132.57 164.28 26.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.118 . . . . 0.0 110.356 179.938 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 12.4 ttpt -115.86 141.78 47.64 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.565 1.166 . . . . 0.0 109.267 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . 0.508 ' CD1' ' OH ' ' B' ' 29' ' ' TYR . 0.1 OUTLIER -126.12 114.48 18.43 Favored 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 107.991 -1.114 . . . . 0.0 107.991 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -92.08 150.36 21.0 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.097 . . . . 0.0 109.573 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.568 ' O ' ' CD2' ' A' ' 24' ' ' PHE . 40.8 t80 -165.21 73.66 0.21 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 111.069 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 24.9 m -112.0 102.11 13.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.25 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.523 ' CD2' ' CE1' ' A' ' 24' ' ' PHE . 3.6 pp . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 109.308 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.04 0 N-CA-C 111.006 -0.838 . . . . 0.0 111.006 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . 0.568 ' CE2' HG21 ' B' ' 33' ' ' ILE . 6.8 m-85 -114.06 163.91 14.53 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 0.771 . . . . 0.0 111.019 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 5.1 mttm -132.85 112.81 12.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 33.6 m -129.04 125.06 36.47 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.493 1.121 . . . . 0.0 108.299 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -137.71 116.66 12.41 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.428 1.08 . . . . 0.0 110.274 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.598 HD11 ' CD2' ' B' ' 29' ' ' TYR . 7.1 tt -108.72 153.47 10.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 109.262 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 2.4 mm? -122.9 80.32 1.74 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.103 . . . . 0.0 109.303 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.578 1.174 . . . . 0.0 109.28 179.983 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 12.4 t . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.367 -0.235 . . . . 0.0 110.367 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . 0.446 ' HB2' ' CZ3' ' B' ' 22' ' ' TRP . . . -93.45 69.98 4.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.552 1.158 . . . . 0.0 109.308 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 1.1 mm? -114.93 123.57 49.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 49.2 t-20 -74.13 115.59 13.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.555 1.159 . . . . 0.0 109.321 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 20.7 m . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 110.343 -179.967 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 35.4 m -79.53 147.29 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.423 1.077 . . . . 0.0 109.334 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -118.4 162.35 18.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.421 1.076 . . . . 0.0 110.312 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.2 tttt -132.56 112.32 11.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.151 . . . . 0.0 109.286 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . 0.446 ' CZ3' ' HB2' ' B' ' 13' ' ' ALA . 19.4 t-105 -126.72 93.69 3.85 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 107.932 -1.136 . . . . 0.0 107.932 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 7.0 t-160 -106.27 106.44 16.95 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.53 1.143 . . . . 0.0 109.566 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . 0.404 ' CD2' HD13 ' B' ' 26' ' ' LEU . 1.4 t80 -118.68 109.01 15.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 0.0 111.031 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 7.3 p -124.16 68.03 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.325 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.492 ' C ' ' CD2' ' B' ' 26' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.63 1.206 . . . . 0.0 109.271 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.065 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . 0.598 ' CD2' HD11 ' A' ' 33' ' ' ILE . 0.2 OUTLIER -122.65 110.66 15.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.563 0.802 . . . . 0.0 110.961 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.9 97.46 10.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.604 1.19 . . . . 0.0 109.302 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 4.7 t -128.91 134.26 48.19 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.471 1.107 . . . . 0.0 108.292 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 11.7 pt-20 -141.94 142.87 33.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 110.261 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . 0.568 HG21 ' CE2' ' A' ' 29' ' ' TYR . 0.0 OUTLIER -127.37 123.7 62.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.536 1.147 . . . . 0.0 109.297 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -132.76 148.34 52.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.352 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.248 -179.959 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.303 -0.629 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 38.3 mt -124.01 161.18 26.02 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 109.374 179.916 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 69.3 m-20 -123.01 94.18 4.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 109.34 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.42 1.075 . . . . 0.0 110.379 -179.949 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 66.1 t -101.15 134.95 39.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 109.222 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -116.52 152.41 34.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.551 1.157 . . . . 0.0 110.287 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 19.3 mttt -122.46 108.0 12.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.558 1.161 . . . . 0.0 109.277 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . 0.412 ' HB3' ' CG2' ' A' ' 33' ' ' ILE . 2.6 t-105 -115.09 102.71 10.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 108.028 179.911 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 34.5 p-80 -127.1 106.51 9.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.436 1.085 . . . . 0.0 109.579 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.425 ' O ' ' CD2' ' A' ' 24' ' ' PHE . 84.4 t80 -127.18 85.27 2.35 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.449 1.093 . . . . 0.0 110.986 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 12.7 m -125.78 108.24 19.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.581 1.176 . . . . 0.0 109.347 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.433 ' O ' ' CD1' ' A' ' 26' ' ' LEU . 3.5 pp . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . 0.582 ' O ' ' CD2' ' A' ' 29' ' ' TYR . . . . . . . . 0 CA--C 1.531 1.032 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . 0.582 ' CD2' ' O ' ' A' ' 28' ' ' GLY . 0.3 OUTLIER 167.71 168.59 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 0.763 . . . . 0.0 110.95 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 11.0 mtpt -146.6 93.47 2.3 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.553 1.158 . . . . 0.0 109.258 -179.943 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 3.0 t -129.02 129.59 45.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.412 1.07 . . . . 0.0 108.296 179.928 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -148.44 109.78 4.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.45 1.094 . . . . 0.0 110.23 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.521 HD11 ' CE2' ' B' ' 29' ' ' TYR . 6.1 tt -98.09 137.11 26.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.446 1.091 . . . . 0.0 109.298 179.946 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -122.15 66.8 0.92 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 109.224 -179.926 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.456 1.097 . . . . 0.0 109.303 179.995 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 48.1 m . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.422 -0.214 . . . . 0.0 110.422 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -119.9 87.55 2.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.532 1.145 . . . . 0.0 109.319 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -117.84 132.7 56.41 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.489 1.118 . . . . 0.0 109.237 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 9.0 t-20 -117.71 97.09 5.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.446 1.091 . . . . 0.0 109.345 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 18.8 m . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 110.405 -179.996 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.253 -0.647 . . . . 0.0 109.253 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 70.2 t -109.05 104.13 16.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.447 1.092 . . . . 0.0 109.287 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 2.6 tt0 -113.04 110.72 20.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.087 . . . . 0.0 110.297 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 20.4 tptt -123.14 109.97 14.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 0.0 109.32 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 9.9 t-105 -116.73 95.02 4.84 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.145 . . . . 0.0 108.029 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 6.9 t60 -117.4 95.14 4.83 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.429 1.08 . . . . 0.0 109.592 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 83.5 t80 -127.06 139.49 52.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 110.972 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 13.0 p -117.47 129.08 74.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.36 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 109.332 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.06 0 N-CA-C 110.982 -0.847 . . . . 0.0 110.982 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . 0.521 ' CE2' HD11 ' A' ' 33' ' ' ILE . 5.9 m-85 -82.92 118.38 23.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 0.763 . . . . 0.0 111.013 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 2.4 mttp -110.78 108.52 18.4 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.455 1.097 . . . . 0.0 109.26 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 75.1 m -110.46 107.4 17.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 108.377 179.908 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 27.0 tt0 -129.08 115.52 17.87 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.14 . . . . 0.0 110.347 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . 0.556 HG23 ' CE1' ' A' ' 29' ' ' TYR . 6.3 tt -119.21 128.02 75.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.303 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -113.65 143.57 44.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 109.276 -179.954 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -109.07 65.92 0.62 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.305 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 19.2 p30 -129.68 132.29 46.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 109.227 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.9 t . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.541 1.151 . . . . 0.0 110.394 -179.983 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 70.3 t -115.25 146.8 19.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 109.28 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 19.1 tt0 -122.38 89.1 3.05 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.526 1.141 . . . . 0.0 110.287 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . 0.463 ' HD3' ' CD1' ' A' ' 34' ' ' LEU . 0.8 OUTLIER -110.92 98.76 7.8 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.502 1.126 . . . . 0.0 109.339 179.953 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . 0.545 ' CD1' ' O ' ' A' ' 22' ' ' TRP . 0.6 OUTLIER -139.01 99.78 3.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 108.016 -179.974 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 2.8 p-80 -100.43 163.2 12.48 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.562 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 15.7 t80 -131.2 112.56 12.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 179.939 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 9.0 p -102.59 141.44 18.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 109.344 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 109.272 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.946 0 N-CA-C 111.04 -0.824 . . . . 0.0 111.04 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . 0.444 ' CD2' HD13 ' B' ' 33' ' ' ILE . 8.8 m-85 -72.53 112.84 8.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.431 0.724 . . . . 0.0 111.021 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 8.1 mtmt -118.58 126.13 51.3 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.387 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 5.1 t -130.51 122.01 26.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 108.288 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -114.82 134.52 55.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 110.289 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.507 HD13 ' CE2' ' B' ' 29' ' ' TYR . 88.8 mt -127.17 134.03 66.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.463 ' CD1' ' HD3' ' A' ' 21' ' ' LYS . 4.5 mm? -111.6 168.93 9.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 109.295 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.583 1.177 . . . . 0.0 109.28 -179.99 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.0 m . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.442 -0.206 . . . . 0.0 110.442 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -119.52 90.34 3.31 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.13 . . . . 0.0 109.312 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 6.8 tp -122.42 167.33 13.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 30.3 t30 -112.8 129.4 56.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.107 . . . . 0.0 109.318 179.946 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 13.0 m . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.522 1.139 . . . . 0.0 110.433 -179.99 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 7.0 p -94.8 144.84 8.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.243 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . 0.492 ' HG3' ' CE2' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -118.9 168.26 10.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 110.36 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -122.43 137.92 54.71 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.469 1.106 . . . . 0.0 109.331 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . 0.492 ' CE2' ' HG3' ' B' ' 20' ' ' GLN . 8.7 m95 -120.58 141.62 50.13 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.552 1.157 . . . . 0.0 107.975 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -129.06 108.9 10.75 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.528 1.143 . . . . 0.0 109.611 179.944 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . 0.438 ' CE1' HD21 ' B' ' 26' ' ' LEU . 88.3 t80 -123.85 91.73 3.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 110.952 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 13.2 p -114.64 121.08 66.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.245 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.438 HD21 ' CE1' ' B' ' 24' ' ' PHE . 3.8 mm? . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 179.936 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.0 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . 0.507 ' CE2' HD13 ' A' ' 33' ' ' ILE . 5.3 m-85 -72.23 107.39 4.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.532 0.783 . . . . 0.0 111.057 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 7.5 tttt -117.33 96.12 5.27 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.546 1.153 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 34.5 m -120.31 130.4 54.43 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.536 1.147 . . . . 0.0 108.321 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -113.22 140.02 48.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.31 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . 0.444 HD13 ' CD2' ' A' ' 29' ' ' TYR . 23.5 mm -116.47 101.42 12.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 -179.932 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 2.0 pt? -118.39 130.03 55.75 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 -179.951 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.352 179.964 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 55.9 mt -141.3 141.15 33.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 109.255 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 33.8 p30 -129.91 71.19 1.44 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.146 . . . . 0.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 23.1 p . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.451 1.095 . . . . 0.0 110.414 -179.978 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.341 -0.614 . . . . 0.0 109.341 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -120.18 97.58 5.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.116 . . . . 0.0 109.305 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . 0.525 ' NE2' ' HH ' ' B' ' 29' ' ' TYR . 0.1 OUTLIER -109.56 113.57 26.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 0.0 110.28 -179.988 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 2.2 ptmt -128.94 74.2 1.56 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.426 1.079 . . . . 0.0 109.334 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . 0.499 ' CD1' ' O ' ' A' ' 22' ' ' TRP . 0.1 OUTLIER -106.25 97.99 7.73 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.019 -1.104 . . . . 0.0 108.019 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 8.8 t-160 -104.94 111.85 24.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.596 1.185 . . . . 0.0 109.613 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 11.3 t80 -127.03 134.21 50.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 111.002 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 3.6 m -126.06 128.41 71.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.592 1.183 . . . . 0.0 109.288 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.458 1.099 . . . . 0.0 109.324 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.053 0 N-CA-C 110.979 -0.848 . . . . 0.0 110.979 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 31.7 m-85 -104.63 93.96 5.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.575 0.809 . . . . 0.0 110.978 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -123.5 144.49 49.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 6.5 m -130.3 132.41 45.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 108.332 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 29.6 tt0 -127.0 131.9 50.91 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.529 1.143 . . . . 0.0 110.348 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.514 HG21 ' CE2' ' B' ' 29' ' ' TYR . 0.0 OUTLIER -132.4 121.28 45.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -127.87 164.52 22.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.355 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.282 -179.906 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.1 m . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.407 -0.22 . . . . 0.0 110.407 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -117.13 116.44 27.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.361 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -114.7 100.9 8.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 109.305 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.9 m120 -118.46 82.43 1.85 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 109.278 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 2.4 m . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 110.396 -179.997 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 64.1 t -109.54 127.88 65.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 109.252 -179.938 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -118.04 102.0 8.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 110.303 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 35.5 mtpt -115.97 86.43 2.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.442 1.089 . . . . 0.0 109.279 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 38.4 t-105 -117.88 145.89 44.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 108.016 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -125.05 121.95 35.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 109.626 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . 0.486 ' CD1' ' N ' ' B' ' 25' ' ' VAL . 5.6 t80 -129.26 148.98 51.24 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.526 1.141 . . . . 0.0 110.975 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . 0.486 ' N ' ' CD1' ' B' ' 24' ' ' PHE . 24.1 m -124.92 139.35 51.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 0.0 109.278 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.137 . . . . 0.0 109.299 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.006 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . 0.525 ' HH ' ' NE2' ' A' ' 20' ' ' GLN . 15.4 m-85 -103.36 117.32 34.21 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.541 0.789 . . . . 0.0 110.95 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -107.82 128.4 54.56 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.456 1.098 . . . . 0.0 109.282 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 44.2 t -124.28 130.03 51.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 108.308 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 12.9 pt-20 -110.2 136.28 49.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 110.344 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 7.8 mm -107.5 70.66 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 0.0 109.323 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 1.2 tp -113.01 125.53 54.51 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.106 . . . . 0.0 109.297 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.279 179.977 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -109.07 65.92 0.62 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.305 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 19.2 p30 -129.68 132.29 46.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 109.227 -179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.9 t . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.541 1.151 . . . . 0.0 110.394 -179.983 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 70.3 t -115.25 146.8 19.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 109.28 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 19.1 tt0 -122.38 89.1 3.05 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.526 1.141 . . . . 0.0 110.287 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . 0.463 ' HD3' ' CD1' ' A' ' 34' ' ' LEU . 0.8 OUTLIER -110.92 98.76 7.8 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.502 1.126 . . . . 0.0 109.339 179.953 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . 0.545 ' CD1' ' O ' ' A' ' 22' ' ' TRP . 0.6 OUTLIER -139.01 99.78 3.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 108.016 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 2.8 p-80 -100.43 163.2 12.48 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.562 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 15.7 t80 -131.2 112.56 12.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 179.939 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 9.0 p -102.59 141.44 18.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 109.344 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 109.272 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.946 0 N-CA-C 111.04 -0.824 . . . . 0.0 111.04 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . 0.444 ' CD2' HD13 ' B' ' 33' ' ' ILE . 8.8 m-85 -72.53 112.84 8.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.431 0.724 . . . . 0.0 111.021 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 8.1 mtmt -118.58 126.13 51.3 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.387 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 5.1 t -130.51 122.01 26.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 108.288 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -114.82 134.52 55.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 110.289 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.507 HD13 ' CE2' ' B' ' 29' ' ' TYR . 88.8 mt -127.17 134.03 66.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.463 ' CD1' ' HD3' ' A' ' 21' ' ' LYS . 4.5 mm? -111.6 168.93 9.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 109.295 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.583 1.177 . . . . 0.0 109.28 -179.99 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.0 m . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.442 -0.206 . . . . 0.0 110.442 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -119.52 90.34 3.31 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.13 . . . . 0.0 109.312 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 6.8 tp -122.42 167.33 13.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 30.3 t30 -112.8 129.4 56.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.107 . . . . 0.0 109.318 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 13.0 m . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.522 1.139 . . . . 0.0 110.433 -179.99 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 7.0 p -94.8 144.84 8.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.243 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . 0.492 ' HG3' ' CE2' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -118.9 168.26 10.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 110.36 179.975 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -122.43 137.92 54.71 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.469 1.106 . . . . 0.0 109.331 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . 0.492 ' CE2' ' HG3' ' B' ' 20' ' ' GLN . 8.7 m95 -120.58 141.62 50.13 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.552 1.157 . . . . 0.0 107.975 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -129.06 108.9 10.75 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.528 1.143 . . . . 0.0 109.611 179.944 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . 0.438 ' CE1' HD21 ' B' ' 26' ' ' LEU . 88.3 t80 -123.85 91.73 3.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 110.952 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 13.2 p -114.64 121.08 66.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.245 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.438 HD21 ' CE1' ' B' ' 24' ' ' PHE . 3.8 mm? . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 179.936 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.0 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . 0.507 ' CE2' HD13 ' A' ' 33' ' ' ILE . 5.3 m-85 -72.23 107.39 4.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.532 0.783 . . . . 0.0 111.057 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 7.5 tttt -117.33 96.12 5.27 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.546 1.153 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 34.5 m -120.31 130.4 54.43 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.536 1.147 . . . . 0.0 108.321 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -113.22 140.02 48.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.31 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . 0.444 HD13 ' CD2' ' A' ' 29' ' ' TYR . 23.5 mm -116.47 101.42 12.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 -179.932 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 2.0 pt? -118.39 130.03 55.75 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 -179.951 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.352 179.964 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.412 ' N ' HE22 ' A' ' 20' ' ' GLN . 17.0 m . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.42 -0.215 . . . . 0.0 110.42 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.547 ' O ' ' N ' ' A' ' 21' ' ' LYS . . . -166.53 176.97 6.94 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.455 1.097 . . . . 0.0 109.267 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.452 ' O ' ' N ' ' A' ' 16' ' ' THR . 0.3 OUTLIER -73.34 147.09 44.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.138 . . . . 0.0 109.347 179.954 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . 0.456 ' CB ' ' CB ' ' A' ' 35' ' ' ALA . 5.1 p30 -50.31 93.05 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.395 1.06 . . . . 0.0 109.28 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' THR . . . . . 0.452 ' N ' ' O ' ' A' ' 14' ' ' LEU . 11.2 m -115.85 101.12 8.51 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 110.437 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . 0.417 ' HD3' ' HA ' ' A' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.411 ' O ' ' O ' ' A' ' 17' ' ' DPR . . . -61.66 -125.84 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 109.308 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 1.3 p -129.45 111.82 23.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.488 1.118 . . . . 0.0 109.276 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.453 ' CB ' ' HA ' ' A' ' 15' ' ' ASN . 2.2 mm-40 -139.05 179.08 6.71 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.127 . . . . 0.0 110.266 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . 0.775 ' NZ ' ' H ' ' A' ' 35' ' ' ALA . 0.1 OUTLIER -152.4 127.58 9.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.35 179.925 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 26.7 t-105 -78.34 131.43 37.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 107.998 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.5 t60 -116.13 120.6 39.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.367 1.042 . . . . 0.0 109.549 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 13.6 t80 -140.21 123.45 16.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 111.017 179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 40.8 t -142.79 115.41 3.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.423 ' N ' ' CD1' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -144.3 142.3 30.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 109.287 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -135.45 21.78 3.59 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.523 1.139 . . . . 0.0 111.012 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 4.0 m-85 -117.85 134.53 54.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.547 0.793 . . . . 0.0 111.053 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.48 102.75 8.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 109.327 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.6 t -123.66 136.81 54.69 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.125 . . . . 0.0 108.298 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -141.63 135.76 30.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.432 1.083 . . . . 0.0 110.259 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 82.1 mt -96.68 155.37 3.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.552 1.157 . . . . 0.0 109.324 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.4 tt -142.4 132.46 24.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.775 ' H ' ' NZ ' ' A' ' 21' ' ' LYS . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 48.6 p . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.403 -0.221 . . . . 0.0 110.403 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -116.41 137.66 51.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.304 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 6.9 mp -117.99 118.47 32.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 1.152 . . . . 0.0 109.255 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 66.7 t30 -113.95 92.28 3.92 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.493 1.121 . . . . 0.0 109.312 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 8.5 m -114.96 119.3 36.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.427 1.079 . . . . 0.0 110.428 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -115.58 24.95 11.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.323 179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 2.4 t -115.77 156.25 16.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 0.0 109.349 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 3.4 mm100 -124.76 124.57 42.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 110.334 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 2.4 mtmt -129.41 75.17 1.63 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.43 1.081 . . . . 0.0 109.281 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -123.89 150.54 44.53 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 40.0 p-80 -125.5 127.46 46.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.572 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . 0.482 ' CE2' HD13 ' B' ' 26' ' ' LEU . 6.9 t80 -111.17 106.23 15.19 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.49 1.119 . . . . 0.0 111.038 179.928 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 28.1 m -129.34 99.95 5.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.263 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.482 HD13 ' CE2' ' B' ' 24' ' ' PHE . 0.0 OUTLIER -148.36 154.66 40.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 109.327 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . 173.76 -36.0 0.12 Allowed Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.503 1.127 . . . . 0.0 110.998 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 19.8 m-85 -81.31 140.0 35.06 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 0.752 . . . . 0.0 110.971 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 3.5 pttt -107.75 127.52 53.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.299 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -132.1 117.48 18.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 108.274 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -131.78 128.8 39.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 110.3 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 3.7 mp -120.23 117.63 54.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 109.263 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.4 mp -118.35 66.45 0.76 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.353 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 109.296 -179.925 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 60.3 p . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.392 -0.225 . . . . 0.0 110.392 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -136.87 66.42 1.47 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.102 . . . . 0.0 109.278 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -159.35 120.04 3.17 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . 0.418 ' OD1' ' N ' ' A' ' 15' ' ' ASN . 4.6 p-10 -130.89 63.93 1.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.276 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' THR . . . . . 0.491 ' CG2' ' HD3' ' A' ' 17' ' ' DPR . 2.2 m -102.31 145.58 29.26 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 110.397 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . 0.491 ' HD3' ' CG2' ' A' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -146.32 -49.23 0.21 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.445 1.091 . . . . 0.0 109.304 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 9.3 p -80.81 56.85 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.241 -179.905 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.463 ' CG ' ' O ' ' A' ' 16' ' ' THR . 36.1 mm-40 -152.56 126.41 8.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 110.349 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 10.8 mttt -118.22 145.36 45.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.572 1.17 . . . . 0.0 109.319 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -136.04 163.22 30.81 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 108.024 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 6.2 p-80 -105.71 132.01 52.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.608 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 67.9 t80 -134.08 93.24 3.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.096 . . . . 0.0 111.048 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 19.7 m -110.42 106.37 20.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 0.0 109.284 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -106.0 131.54 53.17 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.562 1.163 . . . . 0.0 109.262 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -146.6 34.52 1.36 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.462 1.101 . . . . 0.0 111.01 179.926 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 23.5 m-85 -120.7 157.15 30.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 0.741 . . . . 0.0 110.93 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -111.57 101.51 9.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.437 1.085 . . . . 0.0 109.308 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -119.36 99.69 6.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 108.294 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -109.99 118.35 36.2 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.449 1.093 . . . . 0.0 110.248 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.511 HD12 ' CE2' ' B' ' 29' ' ' TYR . 52.2 mt -102.34 140.64 20.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 0.0 109.265 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -136.72 159.44 41.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.337 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.275 -179.97 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 14.1 t . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.453 -0.203 . . . . 0.0 110.453 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . 0.424 ' CB ' ' NE2' ' B' ' 20' ' ' GLN . . . -115.93 87.92 2.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.155 . . . . 0.0 109.335 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -114.08 149.59 35.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 29.7 p-10 -124.79 101.79 7.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 109.344 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -125.23 79.52 1.81 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.418 1.074 . . . . 0.0 110.372 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . 0.402 ' O ' ' O ' ' B' ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . 0.402 ' O ' ' O ' ' B' ' 17' ' ' DPR . . . -60.69 -149.51 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.343 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 35.0 m -101.22 162.02 3.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.261 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . 0.424 ' NE2' ' CB ' ' B' ' 13' ' ' ALA . 1.1 tm0? -110.95 112.25 23.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.244 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 41.9 pttt -119.74 133.6 55.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.332 179.907 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -111.79 134.95 53.01 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 108.052 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 5.4 p-80 -115.68 133.51 55.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 109.586 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 28.2 t80 -125.86 98.74 5.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 111.027 179.943 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 43.4 t -102.89 96.16 4.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.567 1.167 . . . . 0.0 109.305 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -105.26 120.86 42.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 109.282 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -140.97 34.66 1.92 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.51 1.131 . . . . 0.0 110.951 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . 0.511 ' CE2' HD12 ' A' ' 33' ' ' ILE . 7.8 m-85 -119.4 119.41 33.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.491 0.759 . . . . 0.0 110.931 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 16.8 tttt -102.59 97.39 7.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.596 1.185 . . . . 0.0 109.353 179.937 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -117.8 109.77 16.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 108.273 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -118.57 134.45 55.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 110.307 179.928 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 96.7 mt -123.12 132.08 72.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.559 1.162 . . . . 0.0 109.353 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -104.88 136.34 44.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.433 1.083 . . . . 0.0 109.275 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 109.256 179.983 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 20.3 m . . . . . 0 N--CA 1.453 -0.303 0 CA-C-O 120.554 0.216 . . . . 0.0 110.464 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -172.87 146.7 1.6 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.329 -179.933 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.461 ' CB ' ' O ' ' A' ' 21' ' ' LYS . 0.2 OUTLIER -123.8 72.99 1.18 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.338 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 60.0 t-20 -136.61 92.87 2.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 54.5 m -133.69 89.53 2.6 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.511 1.132 . . . . 0.0 110.432 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . 0.42 ' C ' ' O ' ' A' ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.42 ' O ' ' C ' ' A' ' 17' ' ' DPR . . . -58.12 -158.32 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.336 179.922 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 34.0 m -74.07 176.48 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.127 . . . . 0.0 109.353 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 20.1 pt20 -97.8 111.29 23.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 0.0 110.302 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . 0.461 ' O ' ' CB ' ' A' ' 14' ' ' LEU . 0.6 OUTLIER -131.51 153.31 49.94 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.477 1.111 . . . . 0.0 109.226 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 18.8 m95 -103.5 163.73 12.1 Favored 'General case' 0 C--N 1.326 -0.419 0 N-CA-C 108.037 -1.097 . . . . 0.0 108.037 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.493 ' NE2' ' CG2' ' A' ' 25' ' ' VAL . 13.7 t60 -124.1 112.86 17.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 109.651 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 53.5 t80 -121.43 100.91 7.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 1.091 . . . . 0.0 111.01 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.493 ' CG2' ' NE2' ' A' ' 23' ' ' HIS . 56.0 t -120.09 126.89 75.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.246 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 18.1 mt -118.69 85.07 2.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 179.932 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -95.86 -40.29 4.13 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.483 1.114 . . . . 0.0 110.987 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 2.9 m-85 -53.62 127.56 25.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 0.776 . . . . 0.0 110.988 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -116.8 109.15 16.73 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.566 1.166 . . . . 0.0 109.283 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -130.08 109.08 10.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 108.347 179.946 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 17.1 pt-20 -114.59 136.29 53.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 110.3 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.419 ' CD1' ' CD2' ' B' ' 29' ' ' TYR . 46.2 mm -113.48 107.44 22.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.108 . . . . 0.0 109.325 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 9.4 tt -96.27 141.88 29.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.516 1.135 . . . . 0.0 109.273 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.487 1.117 . . . . 0.0 109.265 179.954 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 74.0 p . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.446 -0.205 . . . . 0.0 110.446 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -113.57 144.36 43.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.57 1.169 . . . . 0.0 109.296 -179.949 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -120.49 120.63 36.42 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.0 109.266 -179.927 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 16.7 p30 -120.38 93.4 4.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 0.0 109.266 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 1.2 m -126.55 135.3 51.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.158 . . . . 0.0 110.411 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.92 -74.81 0.1 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.235 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 34.3 m -72.78 134.85 28.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.542 1.151 . . . . 0.0 109.318 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . 0.414 ' NE2' ' CZ3' ' B' ' 22' ' ' TRP . 3.6 pt20 -125.26 158.79 33.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 110.264 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -125.71 115.5 20.18 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.51 1.131 . . . . 0.0 109.33 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . 0.414 ' CZ3' ' NE2' ' B' ' 20' ' ' GLN . 0.0 OUTLIER -116.95 147.96 41.8 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.514 1.134 . . . . 0.0 107.967 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . 0.597 ' CG ' ' O ' ' B' ' 23' ' ' HIS . 1.4 p-80 -129.77 103.7 6.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.146 . . . . 0.0 109.594 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 70.9 t80 -109.61 114.62 28.39 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.511 1.132 . . . . 0.0 110.975 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 17.9 m -132.69 141.2 45.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.493 1.121 . . . . 0.0 109.296 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 5.4 mt -127.96 61.84 1.42 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.554 1.159 . . . . 0.0 109.295 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -75.52 -32.9 53.87 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.525 1.141 . . . . 0.0 110.97 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . 0.419 ' CD2' ' CD1' ' A' ' 33' ' ' ILE . 14.0 m-85 -81.67 114.34 20.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 0.767 . . . . 0.0 111.001 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 35.3 ttmt -127.11 117.34 22.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.14 . . . . 0.0 109.328 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 37.6 t -132.67 131.39 41.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 108.312 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -129.17 122.39 29.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 110.296 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 41.6 mt -124.92 141.39 45.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.145 . . . . 0.0 109.285 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -135.8 163.65 29.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 -179.999 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 53.2 p . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.392 -0.225 . . . . 0.0 110.392 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -101.51 133.89 45.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 109.386 179.932 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -126.42 167.08 16.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 7.2 m-20 -111.98 135.53 52.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.148 . . . . 0.0 109.252 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 25.0 m -124.34 74.57 1.32 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.532 1.145 . . . . 0.0 110.419 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -78.89 -52.98 7.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.451 1.094 . . . . 0.0 109.258 -179.933 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 29.0 m -90.21 133.93 30.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 9.3 pm0 -125.43 158.38 34.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.57 1.169 . . . . 0.0 110.291 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 3.2 ttmm -107.91 97.08 6.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.322 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 8.4 t-105 -107.96 116.04 31.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 108.006 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.409 ' NE2' HG21 ' A' ' 25' ' ' VAL . 0.4 OUTLIER -114.12 129.25 56.62 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 0.0 109.642 179.958 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 8.4 t80 -132.11 100.53 5.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 111.046 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.409 HG21 ' NE2' ' A' ' 23' ' ' HIS . 75.0 t -129.65 84.02 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 0.0 109.306 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.494 ' CD2' ' C ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -120.2 145.11 47.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.315 -179.96 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -164.91 37.91 0.29 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.526 1.141 . . . . 0.0 110.982 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . 0.567 ' CG ' HG13 ' B' ' 33' ' ' ILE . 10.2 m-85 -124.01 146.96 48.18 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 0.76 . . . . 0.0 110.979 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 12.7 mttp -111.45 87.87 2.66 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.117 . . . . 0.0 109.326 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 4.6 m -112.45 103.72 11.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.106 . . . . 0.0 108.286 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -114.85 139.42 49.78 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.509 1.131 . . . . 0.0 110.272 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.409 HG21 ' CE1' ' B' ' 29' ' ' TYR . 2.8 mp -120.75 109.59 25.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.537 1.148 . . . . 0.0 109.272 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -116.39 76.09 1.0 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.407 1.067 . . . . 0.0 109.309 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.366 179.917 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.2 m . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.416 -0.216 . . . . 0.0 110.416 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -118.28 124.29 47.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 6.0 mt -115.43 121.89 44.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 0.0 109.275 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 45.4 m-20 -110.24 94.64 5.11 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 4.6 t -125.46 144.14 50.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 110.383 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -80.62 -69.14 0.62 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.43 1.081 . . . . 0.0 109.284 -179.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 37.0 t -87.44 156.08 3.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 2.3 pp0? -120.81 162.87 19.05 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.471 1.107 . . . . 0.0 110.32 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -120.5 138.51 53.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.246 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . 0.425 ' O ' ' CD1' ' B' ' 22' ' ' TRP . 2.4 t-105 -122.56 99.11 6.23 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 108.05 -1.093 . . . . 0.0 108.05 179.93 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . 0.518 ' CG ' ' O ' ' B' ' 23' ' ' HIS . 33.7 p-80 -105.52 96.85 6.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.605 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 8.4 t80 -112.33 123.62 50.69 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.572 1.17 . . . . 0.0 111.013 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 34.3 m -124.05 134.39 66.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 109.296 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.4 mt -130.33 64.23 1.54 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.426 1.079 . . . . 0.0 109.306 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -79.79 -37.4 22.96 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.497 1.123 . . . . 0.0 110.998 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . 0.409 ' CE1' HG21 ' A' ' 33' ' ' ILE . 6.5 m-85 -84.13 112.78 20.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 0.761 . . . . 0.0 111.009 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -125.58 144.44 50.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.306 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 45.0 t -141.19 139.43 33.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.115 . . . . 0.0 108.24 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 29.0 tt0 -132.65 117.39 17.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.326 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . 0.567 HG13 ' CG ' ' A' ' 29' ' ' TYR . 0.0 OUTLIER -124.92 125.81 70.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.105 . . . . 0.0 109.34 179.931 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . 0.5 ' C ' ' CD2' ' B' ' 34' ' ' LEU . 0.0 OUTLIER -118.86 146.02 45.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.546 1.154 . . . . 0.0 109.299 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 0.0 109.273 179.997 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 1.9 t . . . . . 0 N--CA 1.452 -0.364 0 CA-C-O 120.54 0.209 . . . . 0.0 110.467 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -155.16 99.26 2.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.436 1.085 . . . . 0.0 109.337 -179.93 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 60.0 tp -134.24 62.05 1.66 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 109.339 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 13.3 p30 -146.04 134.85 22.4 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.512 1.133 . . . . 0.0 109.276 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.5 t -134.69 58.65 1.76 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.492 1.12 . . . . 0.0 110.414 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . 0.4 ' O ' ' C ' ' A' ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 17' ' ' DPR . . . -39.39 -69.08 0.14 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 26.8 m -126.28 171.81 14.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.321 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 17.6 pt20 -123.87 80.27 1.79 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 110.313 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 10.8 ttpp -107.76 151.48 25.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -128.46 122.9 32.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 108.004 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 26.5 t60 -99.78 116.31 31.57 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.604 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.57 ' CE1' HD22 ' A' ' 26' ' ' LEU . 23.7 t80 -117.79 102.89 9.47 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.43 1.081 . . . . 0.0 110.99 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 33.4 m -129.36 121.76 54.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.532 1.145 . . . . 0.0 109.307 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.57 HD22 ' CE1' ' A' ' 24' ' ' PHE . 1.2 pp -162.15 156.34 21.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 109.339 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 178.28 -40.0 0.09 OUTLIER Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.459 1.099 . . . . 0.0 111.002 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . 0.621 ' CG ' HG13 ' B' ' 33' ' ' ILE . 13.1 m-85 -78.92 133.94 36.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.413 0.714 . . . . 0.0 110.974 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 9.0 pttt -116.46 117.16 29.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.555 1.159 . . . . 0.0 109.362 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 39.7 m -114.15 124.05 51.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 108.262 -179.93 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 12.2 pt-20 -118.03 114.24 22.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.152 . . . . 0.0 110.307 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.473 HG22 ' CE1' ' B' ' 29' ' ' TYR . 3.6 mt -118.19 147.4 21.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.12 . . . . 0.0 109.363 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.414 ' N ' HG23 ' A' ' 33' ' ' ILE . 0.2 OUTLIER -106.76 145.85 31.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.276 179.967 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.258 179.966 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 35.0 m . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.405 -0.221 . . . . 0.0 110.405 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -120.52 86.19 2.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.232 -179.928 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . 0.412 HD11 ' O ' ' B' ' 14' ' ' LEU . 0.0 OUTLIER -122.57 167.28 13.58 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 0.0 109.318 179.949 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 39.0 p30 -143.74 160.16 41.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.414 1.071 . . . . 0.0 109.314 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 71.8 p -135.25 60.52 1.69 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 110.415 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -44.13 -90.08 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 0.0 109.383 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 7.2 p -147.18 171.42 3.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.308 179.922 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 13.5 tt0 -108.59 120.42 42.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.435 1.084 . . . . 0.0 110.266 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -126.61 141.23 51.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.257 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . 0.497 ' O ' ' CD1' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -117.64 106.96 13.65 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.503 1.127 . . . . 0.0 107.966 180.0 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 10.2 t-80 -115.31 94.12 4.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.572 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . 0.491 ' CB ' ' CZ2' ' B' ' 22' ' ' TRP . 15.2 t80 -116.09 134.05 55.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.582 1.176 . . . . 0.0 110.982 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 12.5 m -124.28 146.69 29.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.533 1.146 . . . . 0.0 109.293 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -135.35 62.46 1.64 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.125 . . . . 0.0 109.317 179.951 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -84.02 -48.21 5.24 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.494 1.121 . . . . 0.0 110.959 -179.911 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . 0.473 ' CE1' HG22 ' A' ' 33' ' ' ILE . 2.9 m-85 -81.33 100.0 8.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 0.765 . . . . 0.0 110.985 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -128.85 136.72 50.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.143 . . . . 0.0 109.338 179.928 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 15.5 t -132.58 131.68 41.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.534 1.146 . . . . 0.0 108.318 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 13.5 pt-20 -121.23 125.62 47.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 110.32 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . 0.621 HG13 ' CG ' ' A' ' 29' ' ' TYR . 0.0 OUTLIER -127.07 117.54 47.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.557 1.161 . . . . 0.0 109.289 -179.952 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . 0.474 ' N ' HD13 ' B' ' 33' ' ' ILE . 0.8 OUTLIER -106.09 148.89 27.28 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.116 . . . . 0.0 109.249 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 -179.966 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 21.1 m . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.413 -0.218 . . . . 0.0 110.413 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -145.24 137.3 25.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.8 pp -150.88 82.38 1.33 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 109.334 -179.933 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . 0.401 ' CA ' ' HE3' ' A' ' 21' ' ' LYS . 0.9 OUTLIER -49.59 127.26 15.24 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 -179.945 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 20.2 m -123.03 86.65 2.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.13 . . . . 0.0 110.376 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -104.81 31.58 4.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.271 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 70.7 t -116.36 132.01 67.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.328 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -110.14 138.75 46.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.572 1.17 . . . . 0.0 110.259 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . 0.773 ' H ' ' NZ ' ' A' ' 21' ' ' LYS . 0.0 OUTLIER -133.81 -177.34 4.51 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.53 1.144 . . . . 0.0 109.274 179.953 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.415 ' CB ' ' O ' ' A' ' 21' ' ' LYS . 4.9 t-105 167.61 130.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 108.01 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -127.06 113.1 15.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.424 1.078 . . . . 0.0 109.603 -179.931 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 72.4 t80 -132.8 97.06 3.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.565 1.166 . . . . 0.0 110.968 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 35.0 m -102.31 122.11 54.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.137 . . . . 0.0 109.311 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -126.2 60.52 1.3 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.271 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -78.55 -13.88 82.72 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.568 1.168 . . . . 0.0 111.055 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . 0.41 ' CE1' HG23 ' B' ' 33' ' ' ILE . 0.2 OUTLIER -97.07 95.22 7.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 0.742 . . . . 0.0 110.997 179.993 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 3.0 ttmm -106.25 127.32 53.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.391 1.057 . . . . 0.0 109.296 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 2.3 t -137.11 119.5 15.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 108.326 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -129.11 126.01 38.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.26 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.47 HD12 ' CD2' ' B' ' 29' ' ' TYR . 5.8 mm -100.58 121.2 51.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -117.15 153.98 31.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.145 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.582 1.176 . . . . 0.0 109.339 179.958 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 50.8 p . . . . . 0 N--CA 1.452 -0.374 0 N-CA-C 110.389 -0.226 . . . . 0.0 110.389 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -123.97 100.89 6.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 0.0 109.28 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -132.26 168.99 17.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.308 179.922 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -91.92 109.47 20.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 109.305 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 23.4 m -113.77 84.2 1.99 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 1.12 . . . . 0.0 110.363 -179.927 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -92.2 -22.56 19.75 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.596 1.185 . . . . 0.0 109.298 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 92.7 t -99.27 113.89 35.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -88.06 138.49 31.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.58 1.175 . . . . 0.0 110.269 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.6 pttt -102.81 142.25 34.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 109.34 179.937 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -130.01 73.53 1.53 Allowed 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 107.969 -1.123 . . . . 0.0 107.969 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . 0.438 ' CD2' ' OE2' ' B' ' 32' ' ' GLU . 31.3 m80 -95.85 97.04 9.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.597 1.186 . . . . 0.0 109.575 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . 0.559 ' CE1' HD21 ' B' ' 26' ' ' LEU . 68.3 t80 -113.48 90.17 3.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 0.0 110.989 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 29.6 m -127.47 76.27 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.435 1.085 . . . . 0.0 109.274 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.559 HD21 ' CE1' ' B' ' 24' ' ' PHE . 1.0 OUTLIER -114.88 141.19 48.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.428 1.08 . . . . 0.0 109.342 179.949 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -146.44 30.58 1.57 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.559 1.162 . . . . 0.0 111.046 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . 0.47 ' CD2' HD12 ' A' ' 33' ' ' ILE . 9.8 m-85 -107.37 151.21 25.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.557 0.798 . . . . 0.0 110.983 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -128.88 89.55 2.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.452 1.095 . . . . 0.0 109.364 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -121.53 118.84 30.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.437 1.086 . . . . 0.0 108.319 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . 0.438 ' OE2' ' CD2' ' B' ' 23' ' ' HIS . 4.2 mt-10 -125.69 114.14 18.27 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.577 1.173 . . . . 0.0 110.276 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . 0.41 HG23 ' CE1' ' A' ' 29' ' ' TYR . 5.3 mt -124.39 142.71 40.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -121.34 134.12 55.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.582 1.176 . . . . 0.0 109.236 -179.996 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.402 ' O ' ' CG2' ' A' ' 12' ' ' THR . 9.3 t . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.388 -0.227 . . . . 0.0 110.388 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . 176.16 75.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.343 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 5.1 mp -96.73 116.14 28.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . 0.408 ' CG ' ' O ' ' A' ' 15' ' ' ASN . 6.1 p-10 -126.5 116.03 20.47 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.43 1.081 . . . . 0.0 109.323 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' THR . . . . . 0.434 ' O ' ' CG1' ' A' ' 19' ' ' VAL . 24.0 m -115.49 95.89 5.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.451 1.094 . . . . 0.0 110.437 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . 0.432 ' HD3' ' HA ' ' A' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -124.19 32.05 5.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 109.271 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.434 ' CG1' ' O ' ' A' ' 16' ' ' THR . 7.9 p -127.92 123.62 61.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -115.83 122.98 47.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.138 . . . . 0.0 110.279 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 8.7 ptpt -115.89 59.88 0.72 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.438 ' CZ3' ' CB ' ' A' ' 24' ' ' PHE . 4.8 p-90 -95.09 130.31 41.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 108.042 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.43 ' NE2' HG13 ' A' ' 25' ' ' VAL . 2.5 t-80 -105.85 112.56 25.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 109.623 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.438 ' CB ' ' CZ3' ' A' ' 22' ' ' TRP . 84.5 t80 -132.89 109.73 9.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.104 . . . . 0.0 111.029 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.43 HG13 ' NE2' ' A' ' 23' ' ' HIS . 10.8 m -117.48 120.16 63.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 109.298 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -107.69 119.99 40.99 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.485 1.115 . . . . 0.0 109.273 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -140.88 41.64 1.25 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.56 1.163 . . . . 0.0 111.055 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . 0.577 ' CD2' HD11 ' B' ' 33' ' ' ILE . 6.7 m-85 -124.5 122.61 38.1 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 0.76 . . . . 0.0 111.03 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -107.37 102.16 11.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.218 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 8.6 t -130.59 98.81 4.77 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 108.353 179.913 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 17.4 pm0 -118.79 142.96 47.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.135 . . . . 0.0 110.262 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.545 HD11 ' CD1' ' B' ' 29' ' ' TYR . 40.8 mm -106.85 111.3 35.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.552 1.157 . . . . 0.0 109.315 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 15.1 mt -120.83 66.17 0.85 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.275 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.275 -179.989 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 12.4 m . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.386 -0.227 . . . . 0.0 110.386 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -117.51 137.26 52.67 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.122 . . . . 0.0 109.29 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 49.3 tp -117.18 127.25 53.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.339 179.934 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 15.5 t30 -120.99 96.99 5.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 109.334 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 1.8 t -116.03 94.87 4.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 110.438 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -100.4 31.47 3.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 109.328 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 53.8 t -120.2 103.68 14.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 109.271 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 26.9 mt-30 -118.64 106.52 12.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.32 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 52.2 mttt -119.13 77.58 1.21 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 12.3 p-90 -116.13 136.56 52.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.562 1.164 . . . . 0.0 108.028 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 21.8 t-160 -118.46 134.39 55.11 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.552 1.158 . . . . 0.0 109.573 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . 0.436 ' CZ ' HD23 ' B' ' 26' ' ' LEU . 58.8 t80 -120.2 89.25 3.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 111.036 179.911 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 14.8 p -120.72 66.85 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.296 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.436 HD23 ' CZ ' ' B' ' 24' ' ' PHE . 1.0 OUTLIER -115.29 150.7 35.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.431 1.082 . . . . 0.0 109.332 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -165.39 52.44 0.27 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.516 1.135 . . . . 0.0 110.98 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . 0.545 ' CD1' HD11 ' A' ' 33' ' ' ILE . 22.3 m-85 -136.49 141.42 43.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 0.762 . . . . 0.0 111.023 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 5.5 mmtt -119.7 75.99 1.11 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.561 1.163 . . . . 0.0 109.251 -179.937 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 39.3 t -118.69 110.21 17.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.567 1.167 . . . . 0.0 108.344 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 9.9 tt0 -119.52 142.21 48.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.424 1.078 . . . . 0.0 110.302 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . 0.577 HD11 ' CD2' ' A' ' 29' ' ' TYR . 42.5 mm -118.45 130.54 73.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.289 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -119.78 77.71 1.26 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 109.248 -179.94 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.152 . . . . 0.0 109.333 179.977 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.431 ' O ' ' CG2' ' A' ' 12' ' ' THR . 12.3 t . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.373 -0.232 . . . . 0.0 110.373 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -157.2 128.24 6.74 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.517 1.135 . . . . 0.0 109.314 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -117.95 101.62 8.42 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.306 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -71.7 127.26 32.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.48 1.112 . . . . 0.0 109.296 -179.941 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 23.7 m -134.18 80.27 1.85 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 110.465 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -56.52 -52.78 63.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 109.317 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 16.4 m -79.48 156.93 4.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 5.6 pt20 -108.68 147.1 32.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 110.339 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 6.7 ttpt -144.1 120.8 11.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.562 1.164 . . . . 0.0 109.242 -179.932 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.468 ' CH2' ' O ' ' A' ' 23' ' ' HIS . 7.2 t-105 -93.16 130.41 38.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 108.05 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.468 ' O ' ' CH2' ' A' ' 22' ' ' TRP . 2.5 t-160 -96.57 125.67 41.21 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.546 1.154 . . . . 0.0 109.561 -179.924 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.525 ' CE2' HD11 ' A' ' 26' ' ' LEU . 22.6 t80 -116.85 84.05 2.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 111.041 179.928 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 21.3 m -103.25 109.86 28.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.454 1.096 . . . . 0.0 109.294 -179.94 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.525 HD11 ' CE2' ' A' ' 24' ' ' PHE . 0.0 OUTLIER -149.19 146.36 27.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.447 1.092 . . . . 0.0 109.296 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -152.74 33.93 0.81 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.469 1.106 . . . . 0.0 111.008 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 6.4 m-85 -132.79 156.89 46.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.444 0.732 . . . . 0.0 111.002 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 4.5 tttp -117.83 106.24 12.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 109.287 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 9.2 t -115.76 149.04 39.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 108.299 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 32.2 mt-10 -137.92 144.72 41.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.259 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.493 HG22 ' CE1' ' B' ' 29' ' ' TYR . 6.9 mt -124.84 128.17 73.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 109.3 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 30.9 mt -108.65 161.65 14.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 109.297 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.327 -179.946 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 13.8 m . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 110.46 -0.2 . . . . 0.0 110.46 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -123.29 111.55 16.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.53 1.144 . . . . 0.0 109.282 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 1.4 tt -132.07 117.75 18.76 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.552 1.157 . . . . 0.0 109.33 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -115.21 81.41 1.57 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.538 1.149 . . . . 0.0 109.329 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 1.2 m -124.47 140.83 52.58 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.529 1.143 . . . . 0.0 110.409 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -126.94 21.51 6.86 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.43 1.081 . . . . 0.0 109.354 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 10.0 p -105.38 152.77 7.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.601 1.188 . . . . 0.0 109.274 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -133.29 114.43 13.76 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.528 1.142 . . . . 0.0 110.227 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -127.88 80.24 1.95 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.618 1.199 . . . . 0.0 109.307 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 16.7 t-105 -112.88 146.66 38.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 108.009 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 12.0 p-80 -112.35 132.36 55.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.584 1.177 . . . . 0.0 109.557 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . 0.457 ' CE1' HD23 ' B' ' 26' ' ' LEU . 50.9 t80 -119.48 96.22 5.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.985 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 2.1 t -130.99 68.1 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.457 HD23 ' CE1' ' B' ' 24' ' ' PHE . 4.5 pp -118.52 150.25 39.94 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.245 -179.933 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -146.21 23.64 1.73 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.531 1.145 . . . . 0.0 111.009 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . 0.493 ' CE1' HG22 ' A' ' 33' ' ' ILE . 4.4 m-30 -114.7 156.15 25.31 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 0.745 . . . . 0.0 110.992 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 13.5 mttt -123.39 98.79 6.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.444 1.09 . . . . 0.0 109.317 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 33.6 m -122.35 145.68 48.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.155 . . . . 0.0 108.311 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -144.35 130.37 19.47 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.564 1.165 . . . . 0.0 110.272 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 91.8 mt -107.6 97.07 5.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.5 1.125 . . . . 0.0 109.337 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 5.1 mt -126.52 118.15 24.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.28 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 109.267 179.996 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 88.2 m . . . . . 0 N--CA 1.452 -0.337 0 CA-C-O 120.544 0.211 . . . . 0.0 110.454 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -82.22 67.79 8.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.301 -179.924 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.2 mm? -126.8 166.55 17.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 0.0 109.348 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 44.5 t-20 -104.59 103.6 13.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.456 1.097 . . . . 0.0 109.328 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -137.79 129.71 28.68 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.422 1.076 . . . . 0.0 110.362 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -58.81 -58.62 7.79 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 27.8 m -80.72 152.0 4.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.344 179.945 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -117.83 161.56 19.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.418 1.074 . . . . 0.0 110.306 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.5 138.71 53.69 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.459 1.1 . . . . 0.0 109.307 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 63.9 m95 -121.55 73.94 1.09 Allowed 'General case' 0 C--N 1.326 -0.444 0 N-CA-C 108.039 -1.097 . . . . 0.0 108.039 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 4.2 t-160 -103.43 98.28 8.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.608 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.426 ' CE2' ' CD1' ' A' ' 26' ' ' LEU . 72.4 t80 -119.14 110.46 17.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.559 1.162 . . . . 0.0 110.955 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 7.1 m -123.12 104.08 13.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.084 . . . . 0.0 109.31 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.448 ' CD2' ' C ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -125.48 136.75 53.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.339 179.96 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -144.18 26.14 2.03 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.439 1.087 . . . . 0.0 111.0 -179.931 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . 0.572 ' CD2' HD13 ' B' ' 33' ' ' ILE . 7.1 m-85 -103.41 158.59 16.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.57 0.806 . . . . 0.0 111.007 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -135.41 99.86 4.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.275 -179.951 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -108.15 132.75 53.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.428 1.08 . . . . 0.0 108.309 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . 0.717 ' CG ' ' OE2' ' A' ' 32' ' ' GLU . . . -133.18 107.84 8.43 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 110.239 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.52 HD12 ' CE2' ' B' ' 29' ' ' TYR . 47.1 mt -123.3 97.52 4.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 109.304 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.6 tm? -106.02 121.53 44.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.147 . . . . 0.0 109.301 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.402 1.064 . . . . 0.0 109.317 179.98 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 11.3 t . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.348 -0.242 . . . . 0.0 110.348 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -106.34 99.16 8.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 109.34 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -117.5 135.15 54.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.573 1.171 . . . . 0.0 109.335 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 18.3 p-10 -102.32 128.17 49.0 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.544 1.153 . . . . 0.0 109.253 -179.935 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 6.5 t -117.38 91.14 3.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 110.291 -179.933 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -103.12 26.15 8.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.602 1.189 . . . . 0.0 109.269 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 79.5 t -116.88 122.85 70.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 109.333 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -115.02 123.03 48.02 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.131 . . . . 0.0 110.314 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 4.3 mttp -125.58 119.43 28.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.139 . . . . 0.0 109.336 179.943 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 12.7 m95 -117.86 122.45 43.37 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 107.962 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -115.88 121.98 43.99 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.083 . . . . 0.0 109.583 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . 0.474 ' CE2' HD13 ' B' ' 26' ' ' LEU . 16.5 t80 -122.05 96.81 5.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.471 1.107 . . . . 0.0 110.99 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 16.6 t -104.53 132.27 51.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.474 HD13 ' CE2' ' B' ' 24' ' ' PHE . 12.0 mt -125.16 75.27 1.44 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.327 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -95.11 -32.42 7.09 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.503 1.127 . . . . 0.0 111.009 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . 0.52 ' CE2' HD12 ' A' ' 33' ' ' ILE . 2.1 m-85 -66.58 112.88 4.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 0.785 . . . . 0.0 111.008 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 11.6 ttmt -112.35 92.23 3.95 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.123 . . . . 0.0 109.278 -179.936 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 8.7 t -118.25 123.76 46.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 108.27 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 1.3 pm0 -116.85 136.15 53.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 110.279 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . 0.572 HD13 ' CD2' ' A' ' 29' ' ' TYR . 6.1 mm -109.78 128.19 66.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.428 1.08 . . . . 0.0 109.312 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 6.8 tt -115.92 141.58 47.91 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.429 1.081 . . . . 0.0 109.255 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.295 179.972 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 20.1 m . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.371 -0.233 . . . . 0.0 110.371 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -169.06 166.67 10.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.559 1.162 . . . . 0.0 109.285 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -143.68 68.7 1.28 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.589 1.181 . . . . 0.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.6 p30 -108.36 123.61 49.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 25.3 p -132.86 146.22 51.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.397 1.06 . . . . 0.0 110.434 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -137.11 27.8 2.88 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.33 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 2.9 p -106.93 170.02 2.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.502 1.126 . . . . 0.0 109.327 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.422 ' C ' ' HE3' ' A' ' 21' ' ' LYS . 0.1 OUTLIER -149.35 72.65 1.16 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . 0.515 ' CG ' ' HA ' ' A' ' 34' ' ' LEU . 2.1 mmtp -129.46 142.75 50.71 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.557 1.161 . . . . 0.0 109.275 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -108.47 156.42 19.49 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.999 -1.111 . . . . 0.0 107.999 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.466 ' O ' ' CD2' ' A' ' 23' ' ' HIS . 1.0 OUTLIER -129.43 109.79 11.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.658 179.912 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 62.4 t80 -116.97 136.01 53.26 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.473 1.108 . . . . 0.0 110.996 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 4.1 t -120.53 142.65 35.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.458 1.099 . . . . 0.0 109.292 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -129.1 74.5 1.59 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.286 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -95.59 -31.61 7.37 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.413 1.07 . . . . 0.0 110.974 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . 0.429 ' CD2' HD12 ' B' ' 33' ' ' ILE . 6.3 m-85 -83.01 120.37 25.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.481 0.754 . . . . 0.0 111.028 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -119.74 135.46 54.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.453 1.096 . . . . 0.0 109.319 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -127.63 125.71 40.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 108.319 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -127.24 133.1 50.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.103 . . . . 0.0 110.324 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.478 ' CD1' ' CE2' ' B' ' 29' ' ' TYR . 81.4 mt -126.43 66.39 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.515 ' HA ' ' CG ' ' A' ' 21' ' ' LYS . 0.2 OUTLIER -103.77 151.67 22.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 179.974 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.422 ' N ' ' HG ' ' A' ' 34' ' ' LEU . . . . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.531 1.144 . . . . 0.0 109.288 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 19.0 m . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.341 -0.244 . . . . 0.0 110.341 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . 0.568 ' HB3' ' CE3' ' B' ' 22' ' ' TRP . . . -107.71 106.61 17.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.225 -179.953 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -120.63 136.13 54.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.429 1.081 . . . . 0.0 109.286 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 21.9 p-10 -102.73 89.51 3.51 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.427 1.079 . . . . 0.0 109.298 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 5.4 t -118.74 142.88 47.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 110.378 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -75.05 -66.46 0.76 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.412 1.07 . . . . 0.0 109.275 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 32.1 m -90.66 163.57 2.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 109.293 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -104.94 163.65 12.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.347 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.49 97.19 4.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.105 . . . . 0.0 109.317 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . 0.568 ' CE3' ' HB3' ' B' ' 13' ' ' ALA . 30.9 t-105 -114.15 118.98 35.54 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 8.4 p-80 -105.43 136.33 45.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.552 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . 0.516 ' CZ ' HD12 ' B' ' 26' ' ' LEU . 5.3 t80 -131.28 110.33 11.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 111.007 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 31.9 m -126.2 93.89 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 0.0 109.33 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.516 HD12 ' CZ ' ' B' ' 24' ' ' PHE . 8.4 mt -103.48 130.14 50.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 109.274 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -153.24 41.78 0.67 Allowed Glycine 0 CA--C 1.529 0.919 0 O-C-N 124.52 1.138 . . . . 0.0 111.017 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . 0.478 ' CE2' ' CD1' ' A' ' 33' ' ' ILE . 8.7 m-85 -119.11 147.57 44.02 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.492 0.76 . . . . 0.0 110.952 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 4.1 tptt -124.33 83.17 2.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.319 179.949 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 6.7 t -109.57 130.03 55.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.148 . . . . 0.0 108.33 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 19.2 tt0 -118.32 137.88 52.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 110.247 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . 0.429 HD12 ' CD2' ' A' ' 29' ' ' TYR . 41.0 mm -119.97 111.51 32.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.161 . . . . 0.0 109.299 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -114.05 81.52 1.55 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.285 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.31 179.936 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.0 m . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.439 -0.208 . . . . 0.0 110.439 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -160.0 161.78 34.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.569 1.168 . . . . 0.0 109.327 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -131.54 137.31 48.43 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.474 1.109 . . . . 0.0 109.288 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -110.98 128.07 55.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 1.143 . . . . 0.0 109.317 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 28.5 m -124.6 63.43 1.11 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 110.441 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -40.33 -69.32 0.13 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.342 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 24.9 m -75.06 161.09 4.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -126.76 163.09 24.3 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.539 1.149 . . . . 0.0 110.316 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 26.8 tttt -132.58 148.62 52.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.558 1.161 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 35.7 p-90 -124.99 109.19 12.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 107.984 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.481 ' CE1' ' CD ' ' A' ' 32' ' ' GLU . 5.5 t60 -101.75 106.28 17.27 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.532 1.145 . . . . 0.0 109.612 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.536 ' CZ ' ' CD2' ' A' ' 26' ' ' LEU . 44.6 t80 -121.08 84.61 2.26 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.476 1.11 . . . . 0.0 110.959 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.495 ' O ' ' CG1' ' A' ' 25' ' ' VAL . 10.0 p -118.44 75.36 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.318 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.536 ' CD2' ' CZ ' ' A' ' 24' ' ' PHE . 2.4 pp -125.94 150.56 47.9 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 109.276 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -154.29 38.64 0.68 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.563 1.164 . . . . 0.0 110.986 -179.946 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . 0.583 ' CD2' HD12 ' B' ' 33' ' ' ILE . 3.5 m-85 -129.58 105.15 7.87 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 0.751 . . . . 0.0 110.981 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -104.11 91.02 3.77 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 43.1 t -133.23 114.42 13.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.427 1.079 . . . . 0.0 108.403 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . 0.481 ' CD ' ' CE1' ' A' ' 23' ' ' HIS . 15.5 mt-10 -120.88 120.62 36.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 110.314 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.572 HD12 ' CD2' ' B' ' 29' ' ' TYR . 45.9 mm -119.23 140.34 43.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 109.261 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.2 pp -122.93 147.02 47.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.563 1.164 . . . . 0.0 109.304 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.304 179.967 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 15.0 t . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -111.58 92.69 4.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.449 1.093 . . . . 0.0 109.238 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 9.4 tp -121.57 89.89 3.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.58 1.175 . . . . 0.0 109.265 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 7.0 p-10 -113.91 70.78 0.73 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.15 . . . . 0.0 109.309 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 5.3 t -143.13 143.76 31.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.115 . . . . 0.0 110.421 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -64.49 -55.48 20.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.236 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 12.2 p -68.24 139.2 21.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.604 1.19 . . . . 0.0 109.272 -179.909 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . 0.516 ' O ' ' CE ' ' B' ' 21' ' ' LYS . 3.2 tt0 -159.53 85.13 0.77 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.425 1.078 . . . . 0.0 110.321 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . 0.516 ' CE ' ' O ' ' B' ' 20' ' ' GLN . 16.7 mmtt -139.09 164.46 29.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.126 . . . . 0.0 109.34 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -113.81 125.03 53.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 108.097 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . 0.429 ' O ' ' CG ' ' B' ' 23' ' ' HIS . 0.8 OUTLIER -123.48 92.6 3.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.623 -179.982 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 11.9 t80 -123.77 106.99 10.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 111.014 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . 0.406 ' HA ' ' O ' ' B' ' 29' ' ' TYR . 5.0 p -124.55 66.12 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 44.9 mt -112.41 151.9 29.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.391 1.057 . . . . 0.0 109.268 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -153.08 44.78 0.6 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.557 1.16 . . . . 0.0 111.021 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . 0.572 ' CD2' HD12 ' A' ' 33' ' ' ILE . 3.4 m-85 -134.61 110.87 9.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 0.759 . . . . 0.0 110.998 -179.946 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 2.1 ttpp -105.49 90.78 3.52 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 179.947 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 15.7 t -125.23 117.64 24.27 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.119 . . . . 0.0 108.247 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -125.54 100.43 6.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.426 1.079 . . . . 0.0 110.317 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . 0.583 HD12 ' CD2' ' A' ' 29' ' ' TYR . 21.9 mm -106.47 73.6 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 109.253 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . 0.503 ' HA ' ' CG ' ' B' ' 21' ' ' LYS . 0.2 OUTLIER -111.43 153.36 26.21 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.577 1.173 . . . . 0.0 109.317 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.535 0 O-C-N 124.562 1.164 . . . . 0.0 109.321 179.951 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 5.8 p . . . . . 0 N--CA 1.452 -0.35 0 CA-C-O 120.578 0.228 . . . . 0.0 110.413 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.444 ' CB ' ' HB3' ' A' ' 22' ' ' TRP . . . -105.5 164.5 11.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.417 1.073 . . . . 0.0 109.325 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 4.1 pp -101.64 133.26 46.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.406 1.066 . . . . 0.0 109.305 179.948 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.1 p30 -106.66 92.72 4.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.32 179.945 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 30.2 p -123.84 142.76 50.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 110.34 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -165.32 30.25 0.06 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.547 1.154 . . . . 0.0 109.285 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 3.2 m -133.06 142.42 42.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 8.2 tm0? -143.47 93.33 2.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 110.308 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -133.5 153.74 51.39 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.423 1.077 . . . . 0.0 109.335 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.444 ' HB3' ' CB ' ' A' ' 13' ' ' ALA . 8.8 p-90 -123.8 124.78 43.43 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 108.056 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 2.4 t-160 -116.76 102.7 9.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.611 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 10.3 t80 -122.82 107.97 12.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 110.966 -179.929 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 6.9 p -112.99 136.96 47.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.267 -179.945 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 2.0 mp -126.38 77.9 1.73 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.437 1.086 . . . . 0.0 109.293 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -101.35 -24.36 8.94 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.481 1.113 . . . . 0.0 110.971 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -76.96 102.24 6.33 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.46 0.741 . . . . 0.0 111.002 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 12.2 ttmt -114.53 112.39 22.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.446 1.091 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -127.62 96.17 4.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 108.349 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -113.33 125.36 54.19 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.546 1.154 . . . . 0.0 110.24 -179.945 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 2.7 mp -130.28 122.76 54.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 109.271 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -114.43 139.92 49.12 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 109.281 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.258 179.97 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 28.1 p . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.418 -0.216 . . . . 0.0 110.418 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -125.85 122.64 36.7 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.459 1.099 . . . . 0.0 109.257 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 1.2 mm? -108.68 139.79 42.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.43 1.081 . . . . 0.0 109.226 -179.944 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 25.0 p-10 -99.54 136.05 40.04 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.271 179.94 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 16' ' ' THR . . . . . 0.486 ' CG2' ' O ' ' B' ' 16' ' ' THR . 15.3 t -136.29 70.63 1.42 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 110.485 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -44.2 -63.25 0.91 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.092 . . . . 0.0 109.238 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 7.4 m -74.64 162.11 4.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.265 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 43.9 mt-30 -124.2 147.12 48.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.163 . . . . 0.0 110.273 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 28.0 pttt -134.74 130.9 36.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 2.7 p90 -126.37 92.8 3.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 108.016 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 31.1 p-80 -106.91 129.48 54.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.449 1.093 . . . . 0.0 109.561 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 56.9 t80 -125.54 100.31 6.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 110.925 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 20.8 m -101.11 138.25 25.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 109.366 179.905 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 7.6 mt -125.41 60.25 1.24 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.608 1.192 . . . . 0.0 109.284 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -72.25 -35.16 60.56 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.489 1.118 . . . . 0.0 111.0 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 4.6 m-85 -77.37 109.3 11.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 0.776 . . . . 0.0 111.013 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 1.6 mttm -111.7 91.02 3.5 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.565 1.165 . . . . 0.0 109.369 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -114.02 101.54 9.34 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 108.267 -179.922 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -126.37 136.04 52.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 110.245 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 3.3 mp -133.18 148.91 31.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.098 . . . . 0.0 109.362 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -118.87 128.0 54.03 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.539 1.149 . . . . 0.0 109.354 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.408 1.068 . . . . 0.0 109.255 -179.917 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 49.6 p . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.394 -0.225 . . . . 0.0 110.394 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -143.45 64.98 1.33 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 0.0 109.294 -179.938 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -146.06 67.04 1.19 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.544 1.153 . . . . 0.0 109.278 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 19.0 p-10 -123.0 105.12 9.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.367 179.931 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 9.7 t -135.35 64.95 1.57 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 0.0 110.416 -179.942 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . 0.432 ' O ' ' C ' ' A' ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.432 ' C ' ' O ' ' A' ' 17' ' ' DPR . . . -37.58 -62.96 0.49 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 109.31 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 13.3 p -111.04 150.89 13.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.544 1.153 . . . . 0.0 109.279 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -134.97 77.57 1.69 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.455 1.097 . . . . 0.0 110.346 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . 0.409 ' HG3' ' O ' ' A' ' 21' ' ' LYS . 14.5 ptmt -113.56 76.12 0.96 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.458 1.099 . . . . 0.0 109.258 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.65 ' CD1' ' O ' ' A' ' 22' ' ' TRP . 0.1 OUTLIER -132.83 72.29 1.49 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.137 . . . . 0.0 107.979 -179.938 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.554 ' CB ' ' HA ' ' A' ' 32' ' ' GLU . 0.2 OUTLIER -98.37 175.39 6.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 0.0 109.623 179.972 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.461 ' N ' ' CD2' ' A' ' 23' ' ' HIS . 2.8 t80 -134.29 119.76 19.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 110.973 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 6.2 p -100.64 150.47 5.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.2 tm? -161.23 79.92 0.6 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.133 . . . . 0.0 109.348 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -80.22 -37.1 22.42 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.464 1.103 . . . . 0.0 111.02 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 6.2 m-85 -75.2 102.08 4.85 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 0.765 . . . . 0.0 110.988 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.416 ' O ' ' SG ' ' B' ' 31' ' ' CYS . 1.3 ptpt -129.1 137.81 51.46 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.095 . . . . 0.0 109.295 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -132.26 93.93 3.36 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.453 1.096 . . . . 0.0 108.392 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . 0.554 ' HA ' ' CB ' ' A' ' 23' ' ' HIS . 4.2 pm0 -89.15 150.99 22.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 110.321 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.584 HG22 ' CD1' ' B' ' 29' ' ' TYR . 97.0 mt -135.86 78.45 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.503 1.127 . . . . 0.0 109.313 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.448 ' HG ' ' N ' ' A' ' 35' ' ' ALA . 0.2 OUTLIER -110.56 146.68 35.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.42 1.075 . . . . 0.0 109.317 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.448 ' N ' ' HG ' ' A' ' 34' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.28 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.2 t . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.41 -0.218 . . . . 0.0 110.41 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -116.74 144.76 44.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.384 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -113.93 108.15 16.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.429 1.081 . . . . 0.0 109.342 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -123.9 91.06 3.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.562 1.164 . . . . 0.0 109.284 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 60.4 p -124.75 138.45 54.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 110.379 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -176.8 35.98 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 0.0 109.264 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 30.4 m -119.84 130.62 73.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 109.294 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 18.5 tt0 -123.76 102.4 7.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.167 . . . . 0.0 110.311 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . 0.411 ' HG3' ' O ' ' B' ' 21' ' ' LYS . 0.4 OUTLIER -127.84 100.2 5.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . 0.608 ' CZ2' ' CD1' ' B' ' 24' ' ' PHE . 0.1 OUTLIER -122.31 122.33 38.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 108.036 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 3.3 p-80 -114.49 123.84 50.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 109.659 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . 0.608 ' CD1' ' CZ2' ' B' ' 22' ' ' TRP . 0.8 OUTLIER -128.89 118.43 22.66 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 110.98 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 40.1 t -123.74 92.05 2.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.583 HD12 ' CE2' ' B' ' 24' ' ' PHE . 13.2 mt -110.48 144.12 39.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.443 1.089 . . . . 0.0 109.313 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -147.74 41.99 0.9 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.534 1.146 . . . . 0.0 110.934 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . 0.584 ' CD1' HG22 ' A' ' 33' ' ' ILE . 13.2 m-85 -130.79 154.28 48.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 0.772 . . . . 0.0 110.97 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 1.5 mtmp? -122.65 103.99 9.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.122 . . . . 0.0 109.352 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . 0.416 ' SG ' ' O ' ' A' ' 30' ' ' LYS . 4.7 t -119.71 128.92 54.24 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.448 1.092 . . . . 0.0 108.299 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -133.38 114.08 13.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.46 1.1 . . . . 0.0 110.243 -179.913 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 15.1 mt -107.24 108.08 24.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.419 1.074 . . . . 0.0 109.335 179.951 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.4 pp -105.65 148.62 27.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.467 1.105 . . . . 0.0 109.354 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.452 1.095 . . . . 0.0 109.305 -179.986 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 69.1 p . . . . . 0 N--CA 1.452 -0.366 0 N-CA-C 110.444 -0.206 . . . . 0.0 110.444 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.456 ' HB3' ' CB ' ' A' ' 22' ' ' TRP . . . -106.21 167.11 10.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.55 1.156 . . . . 0.0 109.29 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -105.58 116.07 31.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.31 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 27.7 t-20 -83.7 116.6 22.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.156 . . . . 0.0 109.275 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.8 m -133.59 128.91 36.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.377 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -134.6 -74.78 0.47 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.587 1.18 . . . . 0.0 109.293 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 8.0 p -67.14 134.65 29.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 109.292 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 8.4 pt20 -99.85 151.7 20.98 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.139 . . . . 0.0 110.229 -179.933 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 6.3 mttt -135.59 135.05 39.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.456 ' CB ' ' HB3' ' A' ' 13' ' ' ALA . 1.9 p-90 -120.84 122.99 41.47 Favored 'General case' 0 C--N 1.326 -0.443 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 6.1 p-80 -94.54 134.14 37.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.088 . . . . 0.0 109.593 179.94 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 69.4 t80 -135.59 95.59 3.28 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.434 1.084 . . . . 0.0 110.944 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 28.1 t -110.4 138.68 37.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 6.8 mt -141.0 78.5 1.65 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.128 . . . . 0.0 109.311 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -67.27 -23.95 73.38 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.424 1.078 . . . . 0.0 111.026 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . 0.572 ' CD2' HD11 ' B' ' 33' ' ' ILE . 45.9 m-85 -77.74 112.05 14.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 0.762 . . . . 0.0 111.025 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 2.0 tttt -136.52 102.0 4.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.296 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . 0.468 ' SG ' ' N ' ' A' ' 32' ' ' GLU . 0.0 OUTLIER -155.64 166.44 33.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 108.32 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . 0.468 ' N ' ' SG ' ' A' ' 31' ' ' CYS . 0.8 OUTLIER -147.64 164.69 32.71 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 1.141 . . . . 0.0 110.259 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 75.9 mt -135.29 143.73 36.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.311 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 2.8 pp -115.57 129.73 56.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.241 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.424 0 O-C-N 124.479 1.112 . . . . 0.0 109.254 -179.977 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 12.4 m . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.351 -0.24 . . . . 0.0 110.351 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -123.35 124.48 43.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.356 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -113.78 127.32 55.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.51 1.131 . . . . 0.0 109.279 -179.955 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 21.8 m-20 -113.29 132.02 55.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.333 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 3.3 t -132.27 59.38 1.72 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 110.336 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -43.55 -72.68 0.06 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.454 1.096 . . . . 0.0 109.32 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 21.8 m -68.44 148.79 11.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.513 1.133 . . . . 0.0 109.248 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -126.88 148.52 50.0 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.5 1.125 . . . . 0.0 110.354 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 11.4 tmtt? -111.36 74.68 0.88 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.599 1.187 . . . . 0.0 109.293 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . 0.413 ' O ' ' CD1' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -114.19 127.94 56.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 107.964 -179.985 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 73.4 t60 -100.79 161.64 13.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.11 . . . . 0.0 109.624 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . 0.511 ' CZ ' HD11 ' B' ' 26' ' ' LEU . 10.2 t80 -152.75 120.86 6.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.577 1.173 . . . . 0.0 110.978 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 9.6 p -130.37 131.46 65.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.543 1.152 . . . . 0.0 109.345 179.932 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.511 HD11 ' CZ ' ' B' ' 24' ' ' PHE . 26.8 mt -133.84 89.34 2.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.449 1.093 . . . . 0.0 109.281 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -88.02 -19.44 53.36 Favored Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.458 1.099 . . . . 0.0 111.016 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 6.8 m-85 -77.09 126.08 30.37 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.434 0.726 . . . . 0.0 111.03 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 5.0 ttpt -128.9 94.01 3.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 109.308 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -111.42 147.39 35.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 108.29 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 48.5 tt0 -147.65 145.41 28.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.286 179.929 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . 0.572 HD11 ' CD2' ' A' ' 29' ' ' TYR . 3.6 mm -122.8 89.3 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 109.3 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -113.7 131.69 56.08 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.488 1.117 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.491 1.12 . . . . 0.0 109.279 179.974 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 35.3 p . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 110.399 -0.223 . . . . 0.0 110.399 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . 179.6 123.45 0.06 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.141 . . . . 0.0 109.245 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -123.74 114.64 20.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.569 1.168 . . . . 0.0 109.242 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.9 m-20 -100.47 81.08 2.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.235 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' THR . . . . . 0.408 ' O ' ' CG2' ' A' ' 16' ' ' THR . 1.1 t -110.92 119.91 40.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 110.379 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -51.89 -72.68 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.113 . . . . 0.0 109.266 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 17.9 m -65.48 165.87 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.438 1.087 . . . . 0.0 109.329 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.6 pp0? -132.57 164.28 26.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.118 . . . . 0.0 110.356 179.938 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 12.4 ttpt -115.86 141.78 47.64 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.565 1.166 . . . . 0.0 109.267 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.508 ' CD1' ' OH ' ' B' ' 29' ' ' TYR . 0.1 OUTLIER -126.12 114.48 18.43 Favored 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 107.991 -1.114 . . . . 0.0 107.991 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -92.08 150.36 21.0 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.097 . . . . 0.0 109.573 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.568 ' O ' ' CD2' ' A' ' 24' ' ' PHE . 40.8 t80 -165.21 73.66 0.21 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 111.069 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 24.9 m -112.0 102.11 13.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.25 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.523 ' CD2' ' CE1' ' A' ' 24' ' ' PHE . 3.6 pp -121.14 147.31 45.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -158.34 32.0 0.49 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.478 1.111 . . . . 0.0 111.006 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . 0.568 ' CE2' HG21 ' B' ' 33' ' ' ILE . 6.8 m-85 -114.06 163.91 14.53 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 0.771 . . . . 0.0 111.019 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 5.1 mttm -132.85 112.81 12.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 33.6 m -129.04 125.06 36.47 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.493 1.121 . . . . 0.0 108.299 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -137.71 116.66 12.41 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.428 1.08 . . . . 0.0 110.274 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.598 HD11 ' CD2' ' B' ' 29' ' ' TYR . 7.1 tt -108.72 153.47 10.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 109.262 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 2.4 mm? -122.9 80.32 1.74 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.103 . . . . 0.0 109.303 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.578 1.174 . . . . 0.0 109.28 179.983 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 12.4 t . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.367 -0.235 . . . . 0.0 110.367 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . 0.446 ' HB2' ' CZ3' ' B' ' 22' ' ' TRP . . . -93.45 69.98 4.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.552 1.158 . . . . 0.0 109.308 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 1.1 mm? -114.93 123.57 49.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 49.2 t-20 -74.13 115.59 13.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.555 1.159 . . . . 0.0 109.321 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 16' ' ' THR . . . . . 0.435 ' HA ' ' HD3' ' B' ' 17' ' ' DPR . 20.7 m -105.36 95.72 6.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 110.343 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . 0.435 ' HD3' ' HA ' ' B' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -85.0 -61.28 1.81 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.263 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 35.4 m -79.53 147.29 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.423 1.077 . . . . 0.0 109.334 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -118.4 162.35 18.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.421 1.076 . . . . 0.0 110.312 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.2 tttt -132.56 112.32 11.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.151 . . . . 0.0 109.286 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . 0.446 ' CZ3' ' HB2' ' B' ' 13' ' ' ALA . 19.4 t-105 -126.72 93.69 3.85 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 107.932 -1.136 . . . . 0.0 107.932 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 7.0 t-160 -106.27 106.44 16.95 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.53 1.143 . . . . 0.0 109.566 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . 0.404 ' CD2' HD13 ' B' ' 26' ' ' LEU . 1.4 t80 -118.68 109.01 15.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 0.0 111.031 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 7.3 p -124.16 68.03 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.325 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.492 ' C ' ' CD2' ' B' ' 26' ' ' LEU . 0.0 OUTLIER -105.84 152.79 22.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.63 1.206 . . . . 0.0 109.271 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -162.68 32.04 0.3 Allowed Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.552 1.158 . . . . 0.0 110.972 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . 0.598 ' CD2' HD11 ' A' ' 33' ' ' ILE . 0.2 OUTLIER -122.65 110.66 15.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.563 0.802 . . . . 0.0 110.961 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.9 97.46 10.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.604 1.19 . . . . 0.0 109.302 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 4.7 t -128.91 134.26 48.19 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.471 1.107 . . . . 0.0 108.292 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 11.7 pt-20 -141.94 142.87 33.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 110.261 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . 0.568 HG21 ' CE2' ' A' ' 29' ' ' TYR . 0.0 OUTLIER -127.37 123.7 62.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.536 1.147 . . . . 0.0 109.297 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -132.76 148.34 52.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.352 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.248 -179.959 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 1.2 t . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.422 -0.214 . . . . 0.0 110.422 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . 73.27 68.97 0.11 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.562 1.164 . . . . 0.0 109.303 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 38.3 mt -124.01 161.18 26.02 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 109.374 179.916 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 69.3 m-20 -123.01 94.18 4.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 109.34 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.3 m -126.22 142.0 51.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.42 1.075 . . . . 0.0 110.379 -179.949 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -64.29 -39.42 93.89 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.562 1.164 . . . . 0.0 109.287 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 66.1 t -101.15 134.95 39.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 109.222 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -116.52 152.41 34.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.551 1.157 . . . . 0.0 110.287 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 19.3 mttt -122.46 108.0 12.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.558 1.161 . . . . 0.0 109.277 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.412 ' HB3' ' CG2' ' A' ' 33' ' ' ILE . 2.6 t-105 -115.09 102.71 10.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 108.028 179.911 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 34.5 p-80 -127.1 106.51 9.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.436 1.085 . . . . 0.0 109.579 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.425 ' O ' ' CD2' ' A' ' 24' ' ' PHE . 84.4 t80 -127.18 85.27 2.35 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.449 1.093 . . . . 0.0 110.986 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 12.7 m -125.78 108.24 19.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.581 1.176 . . . . 0.0 109.347 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.507 ' N ' ' CD ' ' A' ' 27' ' ' DPR . 3.5 pp -148.02 51.95 1.03 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . 0.507 ' CD ' ' N ' ' A' ' 26' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . 0.582 ' O ' ' CD2' ' A' ' 29' ' ' TYR . . . 74.33 -2.12 46.88 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.516 1.135 . . . . 0.0 110.98 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . 0.582 ' CD2' ' O ' ' A' ' 28' ' ' GLY . 0.3 OUTLIER 167.71 168.59 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 0.763 . . . . 0.0 110.95 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 11.0 mtpt -146.6 93.47 2.3 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.553 1.158 . . . . 0.0 109.258 -179.943 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 3.0 t -129.02 129.59 45.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.412 1.07 . . . . 0.0 108.296 179.928 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -148.44 109.78 4.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.45 1.094 . . . . 0.0 110.23 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.521 HD11 ' CE2' ' B' ' 29' ' ' TYR . 6.1 tt -98.09 137.11 26.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.446 1.091 . . . . 0.0 109.298 179.946 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -122.15 66.8 0.92 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 109.224 -179.926 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.456 1.097 . . . . 0.0 109.303 179.995 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 48.1 m . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.422 -0.214 . . . . 0.0 110.422 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -119.9 87.55 2.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.532 1.145 . . . . 0.0 109.319 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -117.84 132.7 56.41 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.489 1.118 . . . . 0.0 109.237 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 9.0 t-20 -117.71 97.09 5.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.446 1.091 . . . . 0.0 109.345 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 18.8 m -113.12 77.64 1.07 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 110.405 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -92.72 24.22 3.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 109.253 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 70.2 t -109.05 104.13 16.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.447 1.092 . . . . 0.0 109.287 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 2.6 tt0 -113.04 110.72 20.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.087 . . . . 0.0 110.297 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 20.4 tptt -123.14 109.97 14.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 0.0 109.32 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 9.9 t-105 -116.73 95.02 4.84 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.145 . . . . 0.0 108.029 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 6.9 t60 -117.4 95.14 4.83 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.429 1.08 . . . . 0.0 109.592 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 83.5 t80 -127.06 139.49 52.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 110.972 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 13.0 p -117.47 129.08 74.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.36 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -123.35 79.98 1.74 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 109.332 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -98.25 -20.3 20.85 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.473 1.108 . . . . 0.0 110.982 -179.935 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . 0.521 ' CE2' HD11 ' A' ' 33' ' ' ILE . 5.9 m-85 -82.92 118.38 23.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 0.763 . . . . 0.0 111.013 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 2.4 mttp -110.78 108.52 18.4 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.455 1.097 . . . . 0.0 109.26 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 75.1 m -110.46 107.4 17.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 108.377 179.908 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 27.0 tt0 -129.08 115.52 17.87 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.14 . . . . 0.0 110.347 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . 0.556 HG23 ' CE1' ' A' ' 29' ' ' TYR . 6.3 tt -119.21 128.02 75.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.303 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -113.65 143.57 44.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 109.276 -179.954 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 2.4 m . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.4 -0.222 . . . . 0.0 110.4 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -109.31 70.49 0.74 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -109.07 65.92 0.62 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.305 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 19.2 p30 -129.68 132.29 46.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 109.227 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.9 t -138.71 59.18 1.64 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.541 1.151 . . . . 0.0 110.394 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -41.51 -70.6 0.1 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 109.316 179.945 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 70.3 t -115.25 146.8 19.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 109.28 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 19.1 tt0 -122.38 89.1 3.05 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.526 1.141 . . . . 0.0 110.287 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . 0.463 ' HD3' ' CD1' ' A' ' 34' ' ' LEU . 0.8 OUTLIER -110.92 98.76 7.8 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.502 1.126 . . . . 0.0 109.339 179.953 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.545 ' CD1' ' O ' ' A' ' 22' ' ' TRP . 0.6 OUTLIER -139.01 99.78 3.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 108.016 -179.974 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 2.8 p-80 -100.43 163.2 12.48 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.562 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 15.7 t80 -131.2 112.56 12.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 179.939 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 9.0 p -102.59 141.44 18.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 109.344 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -153.04 82.91 1.21 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 109.272 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -81.97 -27.81 44.15 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.524 1.14 . . . . 0.0 111.04 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . 0.444 ' CD2' HD13 ' B' ' 33' ' ' ILE . 8.8 m-85 -72.53 112.84 8.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.431 0.724 . . . . 0.0 111.021 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 8.1 mtmt -118.58 126.13 51.3 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.387 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 5.1 t -130.51 122.01 26.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 108.288 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -114.82 134.52 55.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 110.289 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.507 HD13 ' CE2' ' B' ' 29' ' ' TYR . 88.8 mt -127.17 134.03 66.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.463 ' CD1' ' HD3' ' A' ' 21' ' ' LYS . 4.5 mm? -111.6 168.93 9.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 109.295 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.583 1.177 . . . . 0.0 109.28 -179.99 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.0 m . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.442 -0.206 . . . . 0.0 110.442 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -119.52 90.34 3.31 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.13 . . . . 0.0 109.312 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 6.8 tp -122.42 167.33 13.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 30.3 t30 -112.8 129.4 56.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.107 . . . . 0.0 109.318 179.946 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 13.0 m -114.38 77.79 1.09 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.522 1.139 . . . . 0.0 110.433 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -74.79 -61.11 1.99 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.114 . . . . 0.0 109.325 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 7.0 p -94.8 144.84 8.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.243 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . 0.492 ' HG3' ' CE2' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -118.9 168.26 10.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 110.36 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -122.43 137.92 54.71 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.469 1.106 . . . . 0.0 109.331 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . 0.492 ' CE2' ' HG3' ' B' ' 20' ' ' GLN . 8.7 m95 -120.58 141.62 50.13 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.552 1.157 . . . . 0.0 107.975 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -129.06 108.9 10.75 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.528 1.143 . . . . 0.0 109.611 179.944 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . 0.438 ' CE1' HD21 ' B' ' 26' ' ' LEU . 88.3 t80 -123.85 91.73 3.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 110.952 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 13.2 p -114.64 121.08 66.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.245 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.438 HD21 ' CE1' ' B' ' 24' ' ' PHE . 3.8 mm? -118.64 73.58 0.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 179.936 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -79.77 -31.66 39.44 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.491 1.12 . . . . 0.0 110.99 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . 0.507 ' CE2' HD13 ' A' ' 33' ' ' ILE . 5.3 m-85 -72.23 107.39 4.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.532 0.783 . . . . 0.0 111.057 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 7.5 tttt -117.33 96.12 5.27 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.546 1.153 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 34.5 m -120.31 130.4 54.43 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.536 1.147 . . . . 0.0 108.321 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -113.22 140.02 48.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.31 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . 0.444 HD13 ' CD2' ' A' ' 29' ' ' TYR . 23.5 mm -116.47 101.42 12.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 -179.932 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 2.0 pt? -118.39 130.03 55.75 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 -179.951 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.352 179.964 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 98.6 m . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 110.45 -0.204 . . . . 0.0 110.45 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -142.54 66.53 1.33 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 109.311 -179.944 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 55.9 mt -141.3 141.15 33.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 109.255 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 33.8 p30 -129.91 71.19 1.44 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.146 . . . . 0.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 23.1 p -134.44 147.57 50.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.451 1.095 . . . . 0.0 110.414 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -103.08 16.34 26.9 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 109.341 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -120.18 97.58 5.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.116 . . . . 0.0 109.305 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.525 ' NE2' ' HH ' ' B' ' 29' ' ' TYR . 0.1 OUTLIER -109.56 113.57 26.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 0.0 110.28 -179.988 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 2.2 ptmt -128.94 74.2 1.56 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.426 1.079 . . . . 0.0 109.334 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.499 ' CD1' ' O ' ' A' ' 22' ' ' TRP . 0.1 OUTLIER -106.25 97.99 7.73 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.019 -1.104 . . . . 0.0 108.019 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 8.8 t-160 -104.94 111.85 24.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.596 1.185 . . . . 0.0 109.613 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 11.3 t80 -127.03 134.21 50.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 111.002 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 3.6 m -126.06 128.41 71.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.592 1.183 . . . . 0.0 109.288 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -130.37 61.94 1.59 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.458 1.099 . . . . 0.0 109.324 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -78.01 -18.24 77.09 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.495 1.122 . . . . 0.0 110.979 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 31.7 m-85 -104.63 93.96 5.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.575 0.809 . . . . 0.0 110.978 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -123.5 144.49 49.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 6.5 m -130.3 132.41 45.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 108.332 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 29.6 tt0 -127.0 131.9 50.91 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.529 1.143 . . . . 0.0 110.348 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.514 HG21 ' CE2' ' B' ' 29' ' ' TYR . 0.0 OUTLIER -132.4 121.28 45.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -127.87 164.52 22.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.355 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.282 -179.906 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.1 m . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.407 -0.22 . . . . 0.0 110.407 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -117.13 116.44 27.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.361 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -114.7 100.9 8.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 109.305 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.9 m120 -118.46 82.43 1.85 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 109.278 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 2.4 m -118.61 124.38 47.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 110.396 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -131.35 26.9 4.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 109.336 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 64.1 t -109.54 127.88 65.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 109.252 -179.938 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -118.04 102.0 8.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 110.303 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 35.5 mtpt -115.97 86.43 2.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.442 1.089 . . . . 0.0 109.279 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 38.4 t-105 -117.88 145.89 44.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 108.016 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -125.05 121.95 35.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 109.626 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . 0.486 ' CD1' ' N ' ' B' ' 25' ' ' VAL . 5.6 t80 -129.26 148.98 51.24 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.526 1.141 . . . . 0.0 110.975 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . 0.486 ' N ' ' CD1' ' B' ' 24' ' ' PHE . 24.1 m -124.92 139.35 51.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 0.0 109.278 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -125.88 62.17 1.24 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.137 . . . . 0.0 109.299 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -82.98 -14.78 74.24 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.501 1.126 . . . . 0.0 110.997 179.95 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . 0.525 ' HH ' ' NE2' ' A' ' 20' ' ' GLN . 15.4 m-85 -103.36 117.32 34.21 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.541 0.789 . . . . 0.0 110.95 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -107.82 128.4 54.56 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.456 1.098 . . . . 0.0 109.282 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 44.2 t -124.28 130.03 51.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 108.308 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 12.9 pt-20 -110.2 136.28 49.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 110.344 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 7.8 mm -107.5 70.66 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 0.0 109.323 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 1.2 tp -113.01 125.53 54.51 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.106 . . . . 0.0 109.297 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.279 179.977 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 2.4 m . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.4 -0.222 . . . . 0.0 110.4 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -109.31 70.49 0.74 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -109.07 65.92 0.62 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.305 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 19.2 p30 -129.68 132.29 46.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 109.227 -179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.9 t -138.71 59.18 1.64 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.541 1.151 . . . . 0.0 110.394 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -41.51 -70.6 0.1 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 109.316 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 70.3 t -115.25 146.8 19.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 109.28 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 19.1 tt0 -122.38 89.1 3.05 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.526 1.141 . . . . 0.0 110.287 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . 0.463 ' HD3' ' CD1' ' A' ' 34' ' ' LEU . 0.8 OUTLIER -110.92 98.76 7.8 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.502 1.126 . . . . 0.0 109.339 179.953 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.545 ' CD1' ' O ' ' A' ' 22' ' ' TRP . 0.6 OUTLIER -139.01 99.78 3.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 108.016 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 2.8 p-80 -100.43 163.2 12.48 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.562 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 15.7 t80 -131.2 112.56 12.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 179.939 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 9.0 p -102.59 141.44 18.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 109.344 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -153.04 82.91 1.21 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 109.272 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -81.97 -27.81 44.15 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.524 1.14 . . . . 0.0 111.04 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . 0.444 ' CD2' HD13 ' B' ' 33' ' ' ILE . 8.8 m-85 -72.53 112.84 8.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.431 0.724 . . . . 0.0 111.021 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 8.1 mtmt -118.58 126.13 51.3 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.387 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 5.1 t -130.51 122.01 26.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 108.288 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -114.82 134.52 55.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 110.289 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.507 HD13 ' CE2' ' B' ' 29' ' ' TYR . 88.8 mt -127.17 134.03 66.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.463 ' CD1' ' HD3' ' A' ' 21' ' ' LYS . 4.5 mm? -111.6 168.93 9.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 109.295 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.583 1.177 . . . . 0.0 109.28 -179.99 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.0 m . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.442 -0.206 . . . . 0.0 110.442 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -119.52 90.34 3.31 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.13 . . . . 0.0 109.312 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 6.8 tp -122.42 167.33 13.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 30.3 t30 -112.8 129.4 56.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.107 . . . . 0.0 109.318 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 13.0 m -114.38 77.79 1.09 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.522 1.139 . . . . 0.0 110.433 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -74.79 -61.11 1.99 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.114 . . . . 0.0 109.325 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 7.0 p -94.8 144.84 8.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.243 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . 0.492 ' HG3' ' CE2' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -118.9 168.26 10.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 110.36 179.975 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -122.43 137.92 54.71 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.469 1.106 . . . . 0.0 109.331 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . 0.492 ' CE2' ' HG3' ' B' ' 20' ' ' GLN . 8.7 m95 -120.58 141.62 50.13 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.552 1.157 . . . . 0.0 107.975 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -129.06 108.9 10.75 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.528 1.143 . . . . 0.0 109.611 179.944 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . 0.438 ' CE1' HD21 ' B' ' 26' ' ' LEU . 88.3 t80 -123.85 91.73 3.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 110.952 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 13.2 p -114.64 121.08 66.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.245 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.438 HD21 ' CE1' ' B' ' 24' ' ' PHE . 3.8 mm? -118.64 73.58 0.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 179.936 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -79.77 -31.66 39.44 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.491 1.12 . . . . 0.0 110.99 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . 0.507 ' CE2' HD13 ' A' ' 33' ' ' ILE . 5.3 m-85 -72.23 107.39 4.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.532 0.783 . . . . 0.0 111.057 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 7.5 tttt -117.33 96.12 5.27 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.546 1.153 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 34.5 m -120.31 130.4 54.43 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.536 1.147 . . . . 0.0 108.321 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -113.22 140.02 48.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.31 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . 0.444 HD13 ' CD2' ' A' ' 29' ' ' TYR . 23.5 mm -116.47 101.42 12.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 -179.932 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 2.0 pt? -118.39 130.03 55.75 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 -179.951 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.352 179.964 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.547 ' O ' ' N ' ' A' ' 21' ' ' LYS . . . . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.479 ' CB ' ' HB2' ' A' ' 22' ' ' TRP . 0.3 OUTLIER -73.34 147.09 44.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.138 . . . . 0.0 109.347 179.954 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 15' ' ' ASN . . . . . 0.618 ' HB3' ' HB3' ' A' ' 35' ' ' ALA . 5.1 p30 -50.31 93.05 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.395 1.06 . . . . 0.0 109.28 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' THR . . . . . 0.452 ' N ' ' O ' ' A' ' 14' ' ' LEU . 11.2 m . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 110.437 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 1.3 p -129.45 111.82 23.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.488 1.118 . . . . 0.0 109.276 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' GLN . . . . . 0.449 ' HB3' ' C ' ' A' ' 14' ' ' LEU . 2.2 mm-40 -139.05 179.08 6.71 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.127 . . . . 0.0 110.266 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.791 ' HZ2' ' H ' ' A' ' 35' ' ' ALA . 0.1 OUTLIER -152.4 127.58 9.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.35 179.925 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 22' ' ' TRP . . . . . 0.479 ' HB2' ' CB ' ' A' ' 14' ' ' LEU . 26.7 t-105 -78.34 131.43 37.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 107.998 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.5 t60 -116.13 120.6 39.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.367 1.042 . . . . 0.0 109.549 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.471 ' HB2' ' CE2' ' A' ' 22' ' ' TRP . 13.6 t80 -140.21 123.45 16.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 111.017 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 40.8 t -142.79 115.41 3.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.565 ' C ' HD22 ' A' ' 26' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 109.287 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.048 0 N-CA-C 111.012 -0.835 . . . . 0.0 111.012 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 29' ' ' TYR . . . . . 0.547 ' CD2' HG12 ' B' ' 33' ' ' ILE . 4.0 m-85 -117.85 134.53 54.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.547 0.793 . . . . 0.0 111.053 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.48 102.75 8.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 109.327 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.6 t -123.66 136.81 54.69 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.125 . . . . 0.0 108.298 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -141.63 135.76 30.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.432 1.083 . . . . 0.0 110.259 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.522 HG23 ' CE1' ' B' ' 29' ' ' TYR . 82.1 mt -96.68 155.37 3.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.552 1.157 . . . . 0.0 109.324 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.457 ' HG ' ' HZ2' ' A' ' 21' ' ' LYS . 1.4 tt -142.4 132.46 24.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.791 ' H ' ' HZ2' ' A' ' 21' ' ' LYS . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 48.6 p . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.403 -0.221 . . . . 0.0 110.403 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -116.41 137.66 51.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.304 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 6.9 mp -117.99 118.47 32.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 1.152 . . . . 0.0 109.255 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 66.7 t30 -113.95 92.28 3.92 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.493 1.121 . . . . 0.0 109.312 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 8.5 m . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.427 1.079 . . . . 0.0 110.428 -179.989 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 2.4 t -115.77 156.25 16.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 0.0 109.349 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 3.4 mm100 -124.76 124.57 42.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 110.334 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 21' ' ' LYS . . . . . 0.494 ' HG2' HD23 ' B' ' 34' ' ' LEU . 2.4 mtmt -129.41 75.17 1.63 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.43 1.081 . . . . 0.0 109.281 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -123.89 150.54 44.53 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 40.0 p-80 -125.5 127.46 46.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.572 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 6.9 t80 -111.17 106.23 15.19 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.49 1.119 . . . . 0.0 111.038 179.928 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 25' ' ' VAL . . . . . 0.597 HG23 ' O ' ' B' ' 25' ' ' VAL . 28.1 m -129.34 99.95 5.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.263 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.744 HD22 ' C ' ' B' ' 26' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 109.327 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.952 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' B' B ' 29' ' ' TYR . . . . . 0.522 ' CE1' HG23 ' A' ' 33' ' ' ILE . 19.8 m-85 -81.31 140.0 35.06 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 0.752 . . . . 0.0 110.971 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 3.5 pttt -107.75 127.52 53.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.299 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -132.1 117.48 18.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 108.274 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -131.78 128.8 39.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 110.3 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 33' ' ' ILE . . . . . 0.547 HG12 ' CD2' ' A' ' 29' ' ' TYR . 3.7 mp -120.23 117.63 54.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 109.263 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.494 HD23 ' HG2' ' B' ' 21' ' ' LYS . 4.4 mp -118.35 66.45 0.76 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.353 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 109.296 -179.925 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -159.35 120.04 3.17 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' ASN . . . . . 0.418 ' OD1' ' N ' ' A' ' 15' ' ' ASN . 4.6 p-10 -130.89 63.93 1.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.276 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 16' ' ' THR . . . . . 0.463 ' O ' ' CG ' ' A' ' 20' ' ' GLN . 2.2 m . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 110.397 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.599 ' O ' ' HB3' ' A' ' 35' ' ' ALA . . . . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.563 HG13 ' O ' ' A' ' 19' ' ' VAL . 9.3 p -80.81 56.85 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.241 -179.905 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 20' ' ' GLN . . . . . 0.463 ' CG ' ' O ' ' A' ' 16' ' ' THR . 36.1 mm-40 -152.56 126.41 8.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 110.349 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 10.8 mttt -118.22 145.36 45.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.572 1.17 . . . . 0.0 109.319 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -136.04 163.22 30.81 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 108.024 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 6.2 p-80 -105.71 132.01 52.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.608 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 67.9 t80 -134.08 93.24 3.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.096 . . . . 0.0 111.048 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.57 ' O ' HG23 ' A' ' 25' ' ' VAL . 19.7 m -110.42 106.37 20.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 0.0 109.284 -179.942 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.452 HD22 ' HA ' ' A' ' 26' ' ' LEU . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.562 1.163 . . . . 0.0 109.262 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 23.5 m-85 -120.7 157.15 30.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 0.741 . . . . 0.0 110.93 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -111.57 101.51 9.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.437 1.085 . . . . 0.0 109.308 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -119.36 99.69 6.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 108.294 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -109.99 118.35 36.2 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.449 1.093 . . . . 0.0 110.248 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.43 HD13 ' CE2' ' B' ' 29' ' ' TYR . 52.2 mt -102.34 140.64 20.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 0.0 109.265 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -136.72 159.44 41.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.337 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.599 ' HB3' ' O ' ' A' ' 18' ' ' ALA . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.275 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 14.1 t . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.453 -0.203 . . . . 0.0 110.453 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' B' B ' 13' ' ' ALA . . . . . 0.513 ' HB1' ' CD ' ' B' ' 20' ' ' GLN . . . -115.93 87.92 2.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.155 . . . . 0.0 109.335 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -114.08 149.59 35.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 29.7 p-10 -124.79 101.79 7.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 109.344 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.418 1.074 . . . . 0.0 110.372 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 35.0 m -101.22 162.02 3.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.261 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 20' ' ' GLN . . . . . 0.513 ' CD ' ' HB1' ' B' ' 13' ' ' ALA . 0.0 OUTLIER -110.95 112.25 23.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.244 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 41.9 pttt -119.74 133.6 55.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.332 179.907 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -111.79 134.95 53.01 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 108.052 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 5.4 p-80 -115.68 133.51 55.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 109.586 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 24' ' ' PHE . . . . . 0.46 ' CE1' HD23 ' B' ' 26' ' ' LEU . 28.2 t80 -125.86 98.74 5.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 111.027 179.943 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 25' ' ' VAL . . . . . 0.587 HG22 ' HA ' ' B' ' 30' ' ' LYS . 43.4 t -102.89 96.16 4.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.567 1.167 . . . . 0.0 109.305 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.46 HD23 ' CE1' ' B' ' 24' ' ' PHE . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 109.282 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.032 0 N-CA-C 110.951 -0.86 . . . . 0.0 110.951 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' B' B ' 29' ' ' TYR . . . . . 0.43 ' CE2' HD13 ' A' ' 33' ' ' ILE . 7.8 m-85 -119.4 119.41 33.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.491 0.759 . . . . 0.0 110.931 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 30' ' ' LYS . . . . . 0.587 ' HA ' HG22 ' B' ' 25' ' ' VAL . 16.8 tttt -102.59 97.39 7.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.596 1.185 . . . . 0.0 109.353 179.937 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -117.8 109.77 16.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 108.273 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -118.57 134.45 55.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 110.307 179.928 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 96.7 mt -123.12 132.08 72.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.559 1.162 . . . . 0.0 109.353 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -104.88 136.34 44.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.433 1.083 . . . . 0.0 109.275 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 109.256 179.983 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.461 ' CB ' ' O ' ' A' ' 21' ' ' LYS . 0.2 OUTLIER -123.8 72.99 1.18 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.338 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 60.0 t-20 -136.61 92.87 2.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 54.5 m . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.511 1.132 . . . . 0.0 110.432 -179.965 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 34.0 m -74.07 176.48 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.127 . . . . 0.0 109.353 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 20.1 pt20 -97.8 111.29 23.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 0.0 110.302 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.461 ' O ' ' CB ' ' A' ' 14' ' ' LEU . 0.6 OUTLIER -131.51 153.31 49.94 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.477 1.111 . . . . 0.0 109.226 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 18.8 m95 -103.5 163.73 12.1 Favored 'General case' 0 C--N 1.326 -0.419 0 N-CA-C 108.037 -1.097 . . . . 0.0 108.037 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.493 ' NE2' ' CG2' ' A' ' 25' ' ' VAL . 13.7 t60 -124.1 112.86 17.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 109.651 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 53.5 t80 -121.43 100.91 7.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 1.091 . . . . 0.0 111.01 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.493 ' CG2' ' NE2' ' A' ' 23' ' ' HIS . 56.0 t -120.09 126.89 75.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.246 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 18.1 mt . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 179.932 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.986 0 N-CA-C 110.987 -0.845 . . . . 0.0 110.987 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 29' ' ' TYR . . . . . 0.552 ' CE2' HD13 ' B' ' 33' ' ' ILE . 2.9 m-85 -53.62 127.56 25.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 0.776 . . . . 0.0 110.988 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -116.8 109.15 16.73 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.566 1.166 . . . . 0.0 109.283 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -130.08 109.08 10.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 108.347 179.946 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 17.1 pt-20 -114.59 136.29 53.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 110.3 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.759 HD12 ' CD2' ' B' ' 29' ' ' TYR . 46.2 mm -113.48 107.44 22.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.108 . . . . 0.0 109.325 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 9.4 tt -96.27 141.88 29.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.516 1.135 . . . . 0.0 109.273 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.487 1.117 . . . . 0.0 109.265 179.954 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 74.0 p . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.446 -0.205 . . . . 0.0 110.446 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -113.57 144.36 43.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.57 1.169 . . . . 0.0 109.296 -179.949 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -120.49 120.63 36.42 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.0 109.266 -179.927 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 16.7 p30 -120.38 93.4 4.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 0.0 109.266 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 1.2 m . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.158 . . . . 0.0 110.411 179.941 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.235 -0.654 . . . . 0.0 109.235 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 34.3 m -72.78 134.85 28.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.542 1.151 . . . . 0.0 109.318 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 20' ' ' GLN . . . . . 0.414 ' NE2' ' CZ3' ' B' ' 22' ' ' TRP . 3.6 pt20 -125.26 158.79 33.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 110.264 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -125.71 115.5 20.18 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.51 1.131 . . . . 0.0 109.33 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 22' ' ' TRP . . . . . 0.414 ' CZ3' ' NE2' ' B' ' 20' ' ' GLN . 0.0 OUTLIER -116.95 147.96 41.8 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.514 1.134 . . . . 0.0 107.967 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 23' ' ' HIS . . . . . 0.597 ' O ' ' CG ' ' B' ' 23' ' ' HIS . 0.2 OUTLIER -129.77 103.7 6.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.146 . . . . 0.0 109.594 179.974 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 70.9 t80 -109.61 114.62 28.39 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.511 1.132 . . . . 0.0 110.975 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 17.9 m -132.69 141.2 45.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.493 1.121 . . . . 0.0 109.296 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.507 HD23 ' HA ' ' B' ' 26' ' ' LEU . 5.4 mt . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.554 1.159 . . . . 0.0 109.295 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 N-CA-C 110.97 -0.852 . . . . 0.0 110.97 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' B' B ' 29' ' ' TYR . . . . . 0.759 ' CD2' HD12 ' A' ' 33' ' ' ILE . 14.0 m-85 -81.67 114.34 20.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 0.767 . . . . 0.0 111.001 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 35.3 ttmt -127.11 117.34 22.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.14 . . . . 0.0 109.328 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 37.6 t -132.67 131.39 41.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 108.312 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -129.17 122.39 29.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 110.296 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 33' ' ' ILE . . . . . 0.552 HD13 ' CE2' ' A' ' 29' ' ' TYR . 41.6 mt -124.92 141.39 45.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.145 . . . . 0.0 109.285 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.458 ' H ' HD13 ' B' ' 34' ' ' LEU . 0.0 OUTLIER -135.8 163.65 29.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 -179.999 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.386 -0.598 . . . . 0.0 109.386 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -126.42 167.08 16.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 7.2 m-20 -111.98 135.53 52.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.148 . . . . 0.0 109.252 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 25.0 m . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.532 1.145 . . . . 0.0 110.419 -179.966 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 29.0 m -90.21 133.93 30.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 9.3 pm0 -125.43 158.38 34.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.57 1.169 . . . . 0.0 110.291 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 3.2 ttmm -107.91 97.08 6.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.322 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 8.4 t-105 -107.96 116.04 31.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 108.006 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.48 ' CD2' HG23 ' A' ' 25' ' ' VAL . 0.4 OUTLIER -114.12 129.25 56.62 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 0.0 109.642 179.958 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 8.4 t80 -132.11 100.53 5.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 111.046 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.48 HG23 ' CD2' ' A' ' 23' ' ' HIS . 75.0 t -129.65 84.02 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 0.0 109.306 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.784 ' C ' HD22 ' A' ' 26' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.315 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.027 0 N-CA-C 110.982 -0.847 . . . . 0.0 110.982 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 29' ' ' TYR . . . . . 0.567 ' CG ' HG13 ' B' ' 33' ' ' ILE . 10.2 m-85 -124.01 146.96 48.18 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 0.76 . . . . 0.0 110.979 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 12.7 mttp -111.45 87.87 2.66 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.117 . . . . 0.0 109.326 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 4.6 m -112.45 103.72 11.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.106 . . . . 0.0 108.286 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -114.85 139.42 49.78 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.509 1.131 . . . . 0.0 110.272 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.548 HG12 ' CD2' ' B' ' 29' ' ' TYR . 2.8 mp -120.75 109.59 25.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.537 1.148 . . . . 0.0 109.272 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -116.39 76.09 1.0 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.407 1.067 . . . . 0.0 109.309 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.366 179.917 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.2 m . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.416 -0.216 . . . . 0.0 110.416 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -118.28 124.29 47.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 6.0 mt -115.43 121.89 44.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 0.0 109.275 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 45.4 m-20 -110.24 94.64 5.11 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 4.6 t . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 110.383 -179.995 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 37.0 t -87.44 156.08 3.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 2.3 pp0? -120.81 162.87 19.05 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.471 1.107 . . . . 0.0 110.32 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -120.5 138.51 53.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.246 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 22' ' ' TRP . . . . . 0.442 ' CE2' ' HB2' ' B' ' 24' ' ' PHE . 2.4 t-105 -122.56 99.11 6.23 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 108.05 -1.093 . . . . 0.0 108.05 179.93 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 23' ' ' HIS . . . . . 0.518 ' O ' ' CG ' ' B' ' 23' ' ' HIS . 11.3 p80 -105.52 96.85 6.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.605 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 24' ' ' PHE . . . . . 0.442 ' HB2' ' CE2' ' B' ' 22' ' ' TRP . 8.4 t80 -112.33 123.62 50.69 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.572 1.17 . . . . 0.0 111.013 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 34.3 m -124.05 134.39 66.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 109.296 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.4 mt . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.426 1.079 . . . . 0.0 109.306 -179.968 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.034 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' B' B ' 29' ' ' TYR . . . . . 0.548 ' CD2' HG12 ' A' ' 33' ' ' ILE . 6.5 m-85 -84.13 112.78 20.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 0.761 . . . . 0.0 111.009 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -125.58 144.44 50.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.306 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 45.0 t -141.19 139.43 33.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.115 . . . . 0.0 108.24 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 29.0 tt0 -132.65 117.39 17.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.326 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 33' ' ' ILE . . . . . 0.567 HG13 ' CG ' ' A' ' 29' ' ' TYR . 0.0 OUTLIER -124.92 125.81 70.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.105 . . . . 0.0 109.34 179.931 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.782 ' C ' HD22 ' B' ' 34' ' ' LEU . 0.0 OUTLIER -118.86 146.02 45.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.546 1.154 . . . . 0.0 109.299 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 0.0 109.273 179.997 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 60.0 tp -134.24 62.05 1.66 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 109.339 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 13.3 p30 -146.04 134.85 22.4 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.512 1.133 . . . . 0.0 109.276 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.5 t . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.492 1.12 . . . . 0.0 110.414 179.984 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 26.8 m -126.28 171.81 14.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.321 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 17.6 pt20 -123.87 80.27 1.79 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 110.313 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 10.8 ttpp -107.76 151.48 25.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -128.46 122.9 32.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 108.004 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 26.5 t60 -99.78 116.31 31.57 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.604 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.667 ' CE1' HD23 ' A' ' 26' ' ' LEU . 23.7 t80 -117.79 102.89 9.47 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.43 1.081 . . . . 0.0 110.99 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.627 HG12 ' HB2' ' A' ' 30' ' ' LYS . 33.4 m -129.36 121.76 54.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.532 1.145 . . . . 0.0 109.307 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.667 HD23 ' CE1' ' A' ' 24' ' ' PHE . 1.2 pp . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 109.339 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.987 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 29' ' ' TYR . . . . . 0.666 ' CE2' HG21 ' B' ' 33' ' ' ILE . 13.1 m-85 -78.92 133.94 36.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.413 0.714 . . . . 0.0 110.974 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.627 ' HB2' HG12 ' A' ' 25' ' ' VAL . 9.0 pttt -116.46 117.16 29.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.555 1.159 . . . . 0.0 109.362 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 39.7 m -114.15 124.05 51.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 108.262 -179.93 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 12.2 pt-20 -118.03 114.24 22.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.152 . . . . 0.0 110.307 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.676 HG21 ' CE1' ' B' ' 29' ' ' TYR . 3.6 mt -118.19 147.4 21.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.12 . . . . 0.0 109.363 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -106.76 145.85 31.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.276 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.258 179.966 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 35.0 m . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.405 -0.221 . . . . 0.0 110.405 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -120.52 86.19 2.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.232 -179.928 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 14' ' ' LEU . . . . . 0.666 HD22 ' N ' ' B' ' 15' ' ' ASN . 0.0 OUTLIER -122.57 167.28 13.58 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 0.0 109.318 179.949 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 15' ' ' ASN . . . . . 0.666 ' N ' HD22 ' B' ' 14' ' ' LEU . 39.0 p30 -143.74 160.16 41.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.414 1.071 . . . . 0.0 109.314 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 71.8 p . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 110.415 179.954 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.383 -0.599 . . . . 0.0 109.383 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' B' B ' 19' ' ' VAL . . . . . 0.536 HG22 ' H ' ' B' ' 20' ' ' GLN . 7.2 p -147.18 171.42 3.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.308 179.922 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 20' ' ' GLN . . . . . 0.536 ' H ' HG22 ' B' ' 19' ' ' VAL . 13.5 tt0 -108.59 120.42 42.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.435 1.084 . . . . 0.0 110.266 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -126.61 141.23 51.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.257 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 22' ' ' TRP . . . . . 0.734 ' HD1' HG22 ' B' ' 33' ' ' ILE . 0.0 OUTLIER -117.64 106.96 13.65 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.503 1.127 . . . . 0.0 107.966 180.0 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 10.2 t-80 -115.31 94.12 4.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.572 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 24' ' ' PHE . . . . . 0.491 ' CB ' ' CZ2' ' B' ' 22' ' ' TRP . 15.2 t80 -116.09 134.05 55.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.582 1.176 . . . . 0.0 110.982 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 25' ' ' VAL . . . . . 0.45 HG12 ' HB2' ' B' ' 30' ' ' LYS . 12.5 m -124.28 146.69 29.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.533 1.146 . . . . 0.0 109.293 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.125 . . . . 0.0 109.317 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.045 0 N-CA-C 110.959 -0.856 . . . . 0.0 110.959 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' B' B ' 29' ' ' TYR . . . . . 0.676 ' CE1' HG21 ' A' ' 33' ' ' ILE . 2.9 m-85 -81.33 100.0 8.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 0.765 . . . . 0.0 110.985 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 30' ' ' LYS . . . . . 0.45 ' HB2' HG12 ' B' ' 25' ' ' VAL . 0.2 OUTLIER -128.85 136.72 50.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.143 . . . . 0.0 109.338 179.928 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 15.5 t -132.58 131.68 41.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.534 1.146 . . . . 0.0 108.318 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 13.5 pt-20 -121.23 125.62 47.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 110.32 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 33' ' ' ILE . . . . . 0.734 HG22 ' HD1' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -127.07 117.54 47.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.557 1.161 . . . . 0.0 109.289 -179.952 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.472 ' N ' HD13 ' B' ' 33' ' ' ILE . 0.8 OUTLIER -106.09 148.89 27.28 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.116 . . . . 0.0 109.249 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 -179.966 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.597 HD12 ' O ' ' A' ' 14' ' ' LEU . 1.8 pp -150.88 82.38 1.33 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 109.334 -179.933 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' ASN . . . . . 0.401 ' CA ' ' HE3' ' A' ' 21' ' ' LYS . 0.9 OUTLIER -49.59 127.26 15.24 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 -179.945 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 20.2 m . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.13 . . . . 0.0 110.376 -179.977 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 70.7 t -116.36 132.01 67.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.328 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -110.14 138.75 46.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.572 1.17 . . . . 0.0 110.259 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.842 ' HZ2' ' H ' ' A' ' 21' ' ' LYS . 0.0 OUTLIER -133.81 -177.34 4.51 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.53 1.144 . . . . 0.0 109.274 179.953 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 22' ' ' TRP . . . . . 0.517 ' CE2' ' HB2' ' A' ' 24' ' ' PHE . 4.9 t-105 167.61 130.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 108.01 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -127.06 113.1 15.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.424 1.078 . . . . 0.0 109.603 -179.931 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.669 ' CZ ' HD23 ' A' ' 26' ' ' LEU . 72.4 t80 -132.8 97.06 3.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.565 1.166 . . . . 0.0 110.968 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 35.0 m -102.31 122.11 54.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.137 . . . . 0.0 109.311 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.669 HD23 ' CZ ' ' A' ' 24' ' ' PHE . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.271 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.952 0 N-CA-C 111.055 -0.818 . . . . 0.0 111.055 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 29' ' ' TYR . . . . . 0.702 ' CE1' HG21 ' B' ' 33' ' ' ILE . 0.2 OUTLIER -97.07 95.22 7.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 0.742 . . . . 0.0 110.997 179.993 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 3.0 ttmm -106.25 127.32 53.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.391 1.057 . . . . 0.0 109.296 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 2.3 t -137.11 119.5 15.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 108.326 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -129.11 126.01 38.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.26 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.707 HD12 ' CD2' ' B' ' 29' ' ' TYR . 5.8 mm -100.58 121.2 51.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -117.15 153.98 31.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.145 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.582 1.176 . . . . 0.0 109.339 179.958 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 50.8 p . . . . . 0 N--CA 1.452 -0.374 0 N-CA-C 110.389 -0.226 . . . . 0.0 110.389 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' B' B ' 13' ' ' ALA . . . . . 0.55 ' HB2' ' CZ3' ' B' ' 22' ' ' TRP . . . -123.97 100.89 6.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 0.0 109.28 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -132.26 168.99 17.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.308 179.922 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -91.92 109.47 20.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 109.305 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 23.4 m . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.492 1.12 . . . . 0.0 110.363 -179.927 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.235 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 92.7 t -99.27 113.89 35.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -88.06 138.49 31.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.58 1.175 . . . . 0.0 110.269 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.6 pttt -102.81 142.25 34.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 109.34 179.937 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 22' ' ' TRP . . . . . 0.55 ' CZ3' ' HB2' ' B' ' 13' ' ' ALA . 0.0 OUTLIER -130.01 73.53 1.53 Allowed 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 107.969 -1.123 . . . . 0.0 107.969 -179.955 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 23' ' ' HIS . . . . . 0.438 ' CD2' ' OE2' ' B' ' 32' ' ' GLU . 31.3 m80 -95.85 97.04 9.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.597 1.186 . . . . 0.0 109.575 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 24' ' ' PHE . . . . . 0.627 ' CE1' HD23 ' B' ' 26' ' ' LEU . 68.3 t80 -113.48 90.17 3.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 0.0 110.989 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 25' ' ' VAL . . . . . 0.492 HG23 ' O ' ' B' ' 25' ' ' VAL . 29.6 m -127.47 76.27 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.435 1.085 . . . . 0.0 109.274 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.627 HD23 ' CE1' ' B' ' 24' ' ' PHE . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.428 1.08 . . . . 0.0 109.342 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.038 0 N-CA-C 111.046 -0.822 . . . . 0.0 111.046 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' B' B ' 29' ' ' TYR . . . . . 0.707 ' CD2' HD12 ' A' ' 33' ' ' ILE . 9.8 m-85 -107.37 151.21 25.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.557 0.798 . . . . 0.0 110.983 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -128.88 89.55 2.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.452 1.095 . . . . 0.0 109.364 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -121.53 118.84 30.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.437 1.086 . . . . 0.0 108.319 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 32' ' ' GLU . . . . . 0.438 ' OE2' ' CD2' ' B' ' 23' ' ' HIS . 4.2 mt-10 -125.69 114.14 18.27 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.577 1.173 . . . . 0.0 110.276 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 33' ' ' ILE . . . . . 0.702 HG21 ' CE1' ' A' ' 29' ' ' TYR . 5.3 mt -124.39 142.71 40.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -121.34 134.12 55.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.582 1.176 . . . . 0.0 109.236 -179.996 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 5.1 mp -96.73 116.14 28.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' ASN . . . . . 0.408 ' O ' ' CG ' ' A' ' 15' ' ' ASN . 6.1 p-10 -126.5 116.03 20.47 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.43 1.081 . . . . 0.0 109.323 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 16' ' ' THR . . . . . 0.966 ' O ' HG12 ' A' ' 19' ' ' VAL . 24.0 m . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.451 1.094 . . . . 0.0 110.437 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.245 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.966 HG12 ' O ' ' A' ' 16' ' ' THR . 7.9 p -127.92 123.62 61.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -115.83 122.98 47.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.138 . . . . 0.0 110.279 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 8.7 ptpt -115.89 59.88 0.72 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' TRP . . . . . 0.553 ' CZ3' ' HB2' ' A' ' 24' ' ' PHE . 4.8 p-90 -95.09 130.31 41.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 108.042 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 2.5 t-80 -105.85 112.56 25.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 109.623 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.553 ' HB2' ' CZ3' ' A' ' 22' ' ' TRP . 84.5 t80 -132.89 109.73 9.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.104 . . . . 0.0 111.029 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.55 HG12 ' HA ' ' A' ' 30' ' ' LYS . 10.8 m -117.48 120.16 63.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 109.298 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.52 HD12 ' CE2' ' A' ' 24' ' ' PHE . 0.3 OUTLIER . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.485 1.115 . . . . 0.0 109.273 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.966 0 N-CA-C 111.055 -0.818 . . . . 0.0 111.055 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 29' ' ' TYR . . . . . 0.838 ' CD2' HD12 ' B' ' 33' ' ' ILE . 6.7 m-85 -124.5 122.61 38.1 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 0.76 . . . . 0.0 111.03 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.55 ' HA ' HG12 ' A' ' 25' ' ' VAL . 0.0 OUTLIER -107.37 102.16 11.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.218 -179.953 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 8.6 t -130.59 98.81 4.77 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 108.353 179.913 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 32' ' ' GLU . . . . . 0.4 ' O ' ' HG2' ' A' ' 32' ' ' GLU . 17.4 pm0 -118.79 142.96 47.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.135 . . . . 0.0 110.262 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.717 HG23 ' CE1' ' B' ' 29' ' ' TYR . 40.8 mm -106.85 111.3 35.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.552 1.157 . . . . 0.0 109.315 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 15.1 mt -120.83 66.17 0.85 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.275 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.704 ' O ' HG23 ' A' ' 19' ' ' VAL . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.275 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 12.4 m . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.386 -0.227 . . . . 0.0 110.386 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -117.51 137.26 52.67 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.122 . . . . 0.0 109.29 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 49.3 tp -117.18 127.25 53.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.339 179.934 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 15.5 t30 -120.99 96.99 5.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 109.334 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 16' ' ' THR . . . . . 0.427 HG23 ' O ' ' B' ' 16' ' ' THR . 1.8 t . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 110.438 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 53.8 t -120.2 103.68 14.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 109.271 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 26.9 mt-30 -118.64 106.52 12.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.32 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 52.2 mttt -119.13 77.58 1.21 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 12.3 p-90 -116.13 136.56 52.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.562 1.164 . . . . 0.0 108.028 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 21.8 t-160 -118.46 134.39 55.11 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.552 1.158 . . . . 0.0 109.573 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 24' ' ' PHE . . . . . 0.427 ' CZ ' HD21 ' B' ' 26' ' ' LEU . 58.8 t80 -120.2 89.25 3.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 111.036 179.911 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 25' ' ' VAL . . . . . 0.551 ' O ' HG13 ' B' ' 25' ' ' VAL . 14.8 p -120.72 66.85 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.296 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.593 ' C ' HD12 ' B' ' 26' ' ' LEU . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.431 1.082 . . . . 0.0 109.332 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 28' ' ' GLY . . . . . 0.483 ' O ' ' HB2' ' A' ' 35' ' ' ALA . . . . . . . . 0 CA--C 1.53 1.017 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 29' ' ' TYR . . . . . 0.717 ' CE1' HG23 ' A' ' 33' ' ' ILE . 22.3 m-85 -136.49 141.42 43.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 0.762 . . . . 0.0 111.023 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 5.5 mmtt -119.7 75.99 1.11 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.561 1.163 . . . . 0.0 109.251 -179.937 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 39.3 t -118.69 110.21 17.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.567 1.167 . . . . 0.0 108.344 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 9.9 tt0 -119.52 142.21 48.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.424 1.078 . . . . 0.0 110.302 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 33' ' ' ILE . . . . . 0.838 HD12 ' CD2' ' A' ' 29' ' ' TYR . 42.5 mm -118.45 130.54 73.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.289 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -119.78 77.71 1.26 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 109.248 -179.94 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.152 . . . . 0.0 109.333 179.977 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.625 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -117.95 101.62 8.42 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.306 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -71.7 127.26 32.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.48 1.112 . . . . 0.0 109.296 -179.941 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 23.7 m . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 110.465 179.99 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 16.4 m -79.48 156.93 4.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 5.6 pt20 -108.68 147.1 32.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 110.339 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 6.7 ttpt -144.1 120.8 11.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.562 1.164 . . . . 0.0 109.242 -179.932 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' TRP . . . . . 0.468 ' CH2' ' O ' ' A' ' 23' ' ' HIS . 7.2 t-105 -93.16 130.41 38.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 108.05 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.468 ' O ' ' CH2' ' A' ' 22' ' ' TRP . 0.9 OUTLIER -96.57 125.67 41.21 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.546 1.154 . . . . 0.0 109.561 -179.924 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 22.6 t80 -116.85 84.05 2.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 111.041 179.928 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.405 HG23 ' O ' ' A' ' 25' ' ' VAL . 21.3 m -103.25 109.86 28.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.454 1.096 . . . . 0.0 109.294 -179.94 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.608 ' C ' HD22 ' A' ' 26' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.447 1.092 . . . . 0.0 109.296 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 N-CA-C 111.008 -0.837 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 29' ' ' TYR . . . . . 0.435 ' CG ' HG12 ' B' ' 33' ' ' ILE . 6.4 m-85 -132.79 156.89 46.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.444 0.732 . . . . 0.0 111.002 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 4.5 tttp -117.83 106.24 12.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 109.287 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 9.2 t -115.76 149.04 39.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 108.299 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 32.2 mt-10 -137.92 144.72 41.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.259 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 6.9 mt -124.84 128.17 73.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 109.3 -179.947 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 30.9 mt -108.65 161.65 14.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 109.297 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.327 -179.946 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 13.8 m . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 110.46 -0.2 . . . . 0.0 110.46 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -123.29 111.55 16.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.53 1.144 . . . . 0.0 109.282 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 1.4 tt -132.07 117.75 18.76 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.552 1.157 . . . . 0.0 109.33 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -115.21 81.41 1.57 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.538 1.149 . . . . 0.0 109.329 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 16' ' ' THR . . . . . 0.618 ' O ' HG12 ' B' ' 19' ' ' VAL . 1.2 m . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.529 1.143 . . . . 0.0 110.409 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.354 -0.609 . . . . 0.0 109.354 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' B' B ' 19' ' ' VAL . . . . . 0.618 HG12 ' O ' ' B' ' 16' ' ' THR . 10.0 p -105.38 152.77 7.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.601 1.188 . . . . 0.0 109.274 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -133.29 114.43 13.76 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.528 1.142 . . . . 0.0 110.227 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -127.88 80.24 1.95 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.618 1.199 . . . . 0.0 109.307 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 16.7 t-105 -112.88 146.66 38.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 108.009 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 22.6 p80 -112.35 132.36 55.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.584 1.177 . . . . 0.0 109.557 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 24' ' ' PHE . . . . . 0.647 ' CE1' HD21 ' B' ' 26' ' ' LEU . 50.9 t80 -119.48 96.22 5.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.985 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 2.1 t -130.99 68.1 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.647 HD21 ' CE1' ' B' ' 24' ' ' PHE . 4.5 pp . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.245 -179.933 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.994 0 N-CA-C 111.009 -0.836 . . . . 0.0 111.009 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 4.4 m-30 -114.7 156.15 25.31 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 0.745 . . . . 0.0 110.992 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 13.5 mttt -123.39 98.79 6.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.444 1.09 . . . . 0.0 109.317 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 33.6 m -122.35 145.68 48.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.155 . . . . 0.0 108.311 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -144.35 130.37 19.47 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.564 1.165 . . . . 0.0 110.272 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 33' ' ' ILE . . . . . 0.435 HG12 ' CG ' ' A' ' 29' ' ' TYR . 91.8 mt -107.6 97.07 5.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.5 1.125 . . . . 0.0 109.337 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.407 HD23 ' HA ' ' B' ' 34' ' ' LEU . 5.1 mt -126.52 118.15 24.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.28 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 109.267 179.996 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.406 ' O ' HD22 ' A' ' 14' ' ' LEU . . . . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.406 HD22 ' O ' ' A' ' 13' ' ' ALA . 1.2 mm? -126.8 166.55 17.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 0.0 109.348 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 44.5 t-20 -104.59 103.6 13.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.456 1.097 . . . . 0.0 109.328 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.425 0 O-C-N 124.422 1.076 . . . . 0.0 110.362 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 27.8 m -80.72 152.0 4.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.344 179.945 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -117.83 161.56 19.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.418 1.074 . . . . 0.0 110.306 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.5 138.71 53.69 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.459 1.1 . . . . 0.0 109.307 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 63.9 m95 -121.55 73.94 1.09 Allowed 'General case' 0 C--N 1.326 -0.444 0 N-CA-C 108.039 -1.097 . . . . 0.0 108.039 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 4.2 t-160 -103.43 98.28 8.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.608 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.745 ' CE2' HD12 ' A' ' 26' ' ' LEU . 72.4 t80 -119.14 110.46 17.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.559 1.162 . . . . 0.0 110.955 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.425 HG12 ' HA ' ' A' ' 30' ' ' LYS . 7.1 m -123.12 104.08 13.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.084 . . . . 0.0 109.31 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.745 HD12 ' CE2' ' A' ' 24' ' ' PHE . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.339 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.026 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 29' ' ' TYR . . . . . 0.581 ' CD2' HD12 ' B' ' 33' ' ' ILE . 7.1 m-85 -103.41 158.59 16.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.57 0.806 . . . . 0.0 111.007 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.425 ' HA ' HG12 ' A' ' 25' ' ' VAL . 0.1 OUTLIER -135.41 99.86 4.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.275 -179.951 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -108.15 132.75 53.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.428 1.08 . . . . 0.0 108.309 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 32' ' ' GLU . . . . . 0.717 ' OE2' ' CG ' ' A' ' 32' ' ' GLU . . . -133.18 107.84 8.43 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 110.239 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 47.1 mt -123.3 97.52 4.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 109.304 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.593 HD13 ' N ' ' A' ' 35' ' ' ALA . 1.6 tm? -106.02 121.53 44.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.147 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.593 ' N ' HD13 ' A' ' 34' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.402 1.064 . . . . 0.0 109.317 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 11.3 t . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.348 -0.242 . . . . 0.0 110.348 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -106.34 99.16 8.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 109.34 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -117.5 135.15 54.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.573 1.171 . . . . 0.0 109.335 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 18.3 p-10 -102.32 128.17 49.0 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.544 1.153 . . . . 0.0 109.253 -179.935 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 16' ' ' THR . . . . . 0.592 HG23 ' O ' ' B' ' 16' ' ' THR . 6.5 t . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 110.291 -179.933 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.25 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 79.5 t -116.88 122.85 70.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 109.333 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 20' ' ' GLN . . . . . 0.64 ' CG ' ' HB3' ' B' ' 35' ' ' ALA . 0.3 OUTLIER -115.02 123.03 48.02 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.131 . . . . 0.0 110.314 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 4.3 mttp -125.58 119.43 28.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.139 . . . . 0.0 109.336 179.943 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 12.7 m95 -117.86 122.45 43.37 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 107.962 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -115.88 121.98 43.99 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.083 . . . . 0.0 109.583 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 16.5 t80 -122.05 96.81 5.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.471 1.107 . . . . 0.0 110.99 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 16.6 t -104.53 132.27 51.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 12.0 mt . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.327 179.956 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.965 0 N-CA-C 111.009 -0.836 . . . . 0.0 111.009 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 2.1 m-85 -66.58 112.88 4.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 0.785 . . . . 0.0 111.008 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 11.6 ttmt -112.35 92.23 3.95 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.123 . . . . 0.0 109.278 -179.936 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 8.7 t -118.25 123.76 46.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 108.27 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 1.3 pm0 -116.85 136.15 53.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 110.279 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 33' ' ' ILE . . . . . 0.581 HD12 ' CD2' ' A' ' 29' ' ' TYR . 6.1 mm -109.78 128.19 66.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.428 1.08 . . . . 0.0 109.312 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 6.8 tt -115.92 141.58 47.91 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.429 1.081 . . . . 0.0 109.255 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 35' ' ' ALA . . . . . 0.64 ' HB3' ' CG ' ' B' ' 20' ' ' GLN . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.295 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -143.68 68.7 1.28 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.589 1.181 . . . . 0.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.6 p30 -108.36 123.61 49.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' THR . . . . . 0.58 ' O ' HG12 ' A' ' 19' ' ' VAL . 25.3 p . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.397 1.06 . . . . 0.0 110.434 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.58 HG12 ' O ' ' A' ' 16' ' ' THR . 2.9 p -106.93 170.02 2.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.502 1.126 . . . . 0.0 109.327 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 20' ' ' GLN . . . . . 0.452 ' H ' HG22 ' A' ' 19' ' ' VAL . 0.1 OUTLIER -149.35 72.65 1.16 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.549 ' NZ ' ' HB3' ' A' ' 35' ' ' ALA . 2.1 mmtp -129.46 142.75 50.71 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.557 1.161 . . . . 0.0 109.275 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -108.47 156.42 19.49 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.999 -1.111 . . . . 0.0 107.999 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.466 ' O ' ' CD2' ' A' ' 23' ' ' HIS . 1.0 OUTLIER -129.43 109.79 11.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.658 179.912 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 62.4 t80 -116.97 136.01 53.26 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.473 1.108 . . . . 0.0 110.996 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.539 HG13 ' HB2' ' A' ' 30' ' ' LYS . 4.1 t -120.53 142.65 35.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.458 1.099 . . . . 0.0 109.292 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.286 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.041 0 N-CA-C 110.974 -0.85 . . . . 0.0 110.974 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 29' ' ' TYR . . . . . 0.609 ' CD2' HD12 ' B' ' 33' ' ' ILE . 6.3 m-85 -83.01 120.37 25.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.481 0.754 . . . . 0.0 111.028 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.539 ' HB2' HG13 ' A' ' 25' ' ' VAL . 0.6 OUTLIER -119.74 135.46 54.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.453 1.096 . . . . 0.0 109.319 179.983 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -127.63 125.71 40.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 108.319 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -127.24 133.1 50.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.103 . . . . 0.0 110.324 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.579 HD13 ' CE2' ' B' ' 29' ' ' TYR . 81.4 mt -126.43 66.39 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.544 ' HA ' ' CG ' ' A' ' 21' ' ' LYS . 0.2 OUTLIER -103.77 151.67 22.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 179.974 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.549 ' HB3' ' NZ ' ' A' ' 21' ' ' LYS . . . . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.531 1.144 . . . . 0.0 109.288 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 19.0 m . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.341 -0.244 . . . . 0.0 110.341 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' B' B ' 13' ' ' ALA . . . . . 0.503 ' HB2' ' CE3' ' B' ' 22' ' ' TRP . . . -107.71 106.61 17.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.225 -179.953 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -120.63 136.13 54.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.429 1.081 . . . . 0.0 109.286 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 21.9 p-10 -102.73 89.51 3.51 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.427 1.079 . . . . 0.0 109.298 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 5.4 t . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 110.378 -179.955 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 32.1 m -90.66 163.57 2.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 109.293 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -104.94 163.65 12.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.347 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.49 97.19 4.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.105 . . . . 0.0 109.317 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 22' ' ' TRP . . . . . 0.503 ' CE3' ' HB2' ' B' ' 13' ' ' ALA . 30.9 t-105 -114.15 118.98 35.54 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 8.4 p-80 -105.43 136.33 45.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.552 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 24' ' ' PHE . . . . . 0.499 ' CE2' HD12 ' B' ' 26' ' ' LEU . 5.3 t80 -131.28 110.33 11.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 111.007 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 25' ' ' VAL . . . . . 0.804 HG12 ' HA ' ' B' ' 30' ' ' LYS . 31.9 m -126.2 93.89 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 0.0 109.33 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.499 HD12 ' CE2' ' B' ' 24' ' ' PHE . 8.4 mt . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 109.274 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.919 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' B' B ' 29' ' ' TYR . . . . . 0.579 ' CE2' HD13 ' A' ' 33' ' ' ILE . 8.7 m-85 -119.11 147.57 44.02 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.492 0.76 . . . . 0.0 110.952 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 30' ' ' LYS . . . . . 0.804 ' HA ' HG12 ' B' ' 25' ' ' VAL . 4.1 tptt -124.33 83.17 2.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.319 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 6.7 t -109.57 130.03 55.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.148 . . . . 0.0 108.33 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 19.2 tt0 -118.32 137.88 52.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 110.247 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 33' ' ' ILE . . . . . 0.609 HD12 ' CD2' ' A' ' 29' ' ' TYR . 41.0 mm -119.97 111.51 32.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.161 . . . . 0.0 109.299 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -114.05 81.52 1.55 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.285 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.31 179.936 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -131.54 137.31 48.43 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.474 1.109 . . . . 0.0 109.288 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -110.98 128.07 55.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 1.143 . . . . 0.0 109.317 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' THR . . . . . 0.404 ' O ' HG22 ' A' ' 16' ' ' THR . 28.5 m . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 110.441 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.342 -0.614 . . . . 0.0 109.342 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 24.9 m -75.06 161.09 4.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -126.76 163.09 24.3 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.539 1.149 . . . . 0.0 110.316 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 26.8 tttt -132.58 148.62 52.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.558 1.161 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 35.7 p-90 -124.99 109.19 12.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 107.984 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.522 ' CD2' ' HG2' ' A' ' 32' ' ' GLU . 46.4 t-80 -101.75 106.28 17.27 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.532 1.145 . . . . 0.0 109.612 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.938 ' CZ ' HD21 ' A' ' 26' ' ' LEU . 44.6 t80 -121.08 84.61 2.26 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.476 1.11 . . . . 0.0 110.959 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.754 HG13 ' O ' ' A' ' 25' ' ' VAL . 10.0 p -118.44 75.36 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.318 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.938 HD21 ' CZ ' ' A' ' 24' ' ' PHE . 2.4 pp . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 109.276 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.0 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 29' ' ' TYR . . . . . 0.567 ' CD2' HD12 ' B' ' 33' ' ' ILE . 3.5 m-85 -129.58 105.15 7.87 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 0.751 . . . . 0.0 110.981 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.554 ' HA ' HG23 ' A' ' 25' ' ' VAL . 0.4 OUTLIER -104.11 91.02 3.77 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 43.1 t -133.23 114.42 13.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.427 1.079 . . . . 0.0 108.403 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 32' ' ' GLU . . . . . 0.522 ' HG2' ' CD2' ' A' ' 23' ' ' HIS . 15.5 mt-10 -120.88 120.62 36.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 110.314 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.62 HD12 ' CD2' ' B' ' 29' ' ' TYR . 45.9 mm -119.23 140.34 43.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 109.261 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.2 pp -122.93 147.02 47.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.563 1.164 . . . . 0.0 109.304 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.304 179.967 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 15.0 t . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -111.58 92.69 4.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.449 1.093 . . . . 0.0 109.238 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 9.4 tp -121.57 89.89 3.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.58 1.175 . . . . 0.0 109.265 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 7.0 p-10 -113.91 70.78 0.73 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.15 . . . . 0.0 109.309 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 5.3 t . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.115 . . . . 0.0 110.421 -179.964 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.236 -0.653 . . . . 0.0 109.236 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 12.2 p -68.24 139.2 21.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.604 1.19 . . . . 0.0 109.272 -179.909 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 20' ' ' GLN . . . . . 0.516 ' O ' ' CE ' ' B' ' 21' ' ' LYS . 3.2 tt0 -159.53 85.13 0.77 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.425 1.078 . . . . 0.0 110.321 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 21' ' ' LYS . . . . . 0.536 ' CG ' ' HA ' ' B' ' 34' ' ' LEU . 16.7 mmtt -139.09 164.46 29.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.126 . . . . 0.0 109.34 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -113.81 125.03 53.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 108.097 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 23' ' ' HIS . . . . . 0.429 ' O ' ' CG ' ' B' ' 23' ' ' HIS . 0.8 OUTLIER -123.48 92.6 3.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.623 -179.982 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 24' ' ' PHE . . . . . 0.748 ' CZ ' HD12 ' B' ' 26' ' ' LEU . 11.9 t80 -123.77 106.99 10.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 111.014 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 25' ' ' VAL . . . . . 0.445 ' O ' HG22 ' B' ' 25' ' ' VAL . 5.0 p -124.55 66.12 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.748 HD12 ' CZ ' ' B' ' 24' ' ' PHE . 44.9 mt . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.391 1.057 . . . . 0.0 109.268 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.975 0 N-CA-C 111.021 -0.831 . . . . 0.0 111.021 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' B' B ' 29' ' ' TYR . . . . . 0.62 ' CD2' HD12 ' A' ' 33' ' ' ILE . 3.4 m-85 -134.61 110.87 9.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 0.759 . . . . 0.0 110.998 -179.946 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 2.1 ttpp -105.49 90.78 3.52 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 179.947 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 15.7 t -125.23 117.64 24.27 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.119 . . . . 0.0 108.247 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -125.54 100.43 6.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.426 1.079 . . . . 0.0 110.317 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 33' ' ' ILE . . . . . 0.567 HD12 ' CD2' ' A' ' 29' ' ' TYR . 21.9 mm -106.47 73.6 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 109.253 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.536 ' HA ' ' CG ' ' B' ' 21' ' ' LYS . 0.2 OUTLIER -111.43 153.36 26.21 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.577 1.173 . . . . 0.0 109.317 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 35' ' ' ALA . . . . . 0.459 ' HB3' ' HE3' ' B' ' 21' ' ' LYS . . . . . . . . 0 C--N 1.324 -0.535 0 O-C-N 124.562 1.164 . . . . 0.0 109.321 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.935 ' HB2' ' HB3' ' A' ' 22' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 4.1 pp -101.64 133.26 46.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.406 1.066 . . . . 0.0 109.305 179.948 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.1 p30 -106.66 92.72 4.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.32 179.945 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 30.2 p . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 110.34 -179.989 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.237 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 3.2 m -133.06 142.42 42.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 8.2 tm0? -143.47 93.33 2.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 110.308 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.579 ' O ' ' HB1' ' A' ' 13' ' ' ALA . 0.1 OUTLIER -133.5 153.74 51.39 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.423 1.077 . . . . 0.0 109.335 -179.973 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 22' ' ' TRP . . . . . 0.935 ' HB3' ' HB2' ' A' ' 13' ' ' ALA . 8.8 p-90 -123.8 124.78 43.43 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 108.056 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 2.2 t-80 -116.76 102.7 9.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.611 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.786 ' CE2' HD11 ' A' ' 26' ' ' LEU . 10.3 t80 -122.82 107.97 12.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 110.966 -179.929 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 6.9 p -112.99 136.96 47.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.267 -179.945 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.786 HD11 ' CE2' ' A' ' 24' ' ' PHE . 2.0 mp . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.437 1.086 . . . . 0.0 109.293 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 N-CA-C 110.971 -0.852 . . . . 0.0 110.971 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 29' ' ' TYR . . . . . 0.568 ' CD1' HG12 ' B' ' 33' ' ' ILE . 3.3 m-85 -76.96 102.24 6.33 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.46 0.741 . . . . 0.0 111.002 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 12.2 ttmt -114.53 112.39 22.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.446 1.091 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -127.62 96.17 4.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 108.349 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -113.33 125.36 54.19 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.546 1.154 . . . . 0.0 110.24 -179.945 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 2.7 mp -130.28 122.76 54.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 109.271 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -114.43 139.92 49.12 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 109.281 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.258 179.97 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 28.1 p . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.418 -0.216 . . . . 0.0 110.418 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -125.85 122.64 36.7 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.459 1.099 . . . . 0.0 109.257 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 1.2 mm? -108.68 139.79 42.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.43 1.081 . . . . 0.0 109.226 -179.944 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 25.0 p-10 -99.54 136.05 40.04 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.271 179.94 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 16' ' ' THR . . . . . 0.716 HG23 ' O ' ' B' ' 16' ' ' THR . 15.3 t . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 110.485 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.238 -0.652 . . . . 0.0 109.238 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 7.4 m -74.64 162.11 4.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.265 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 43.9 mt-30 -124.2 147.12 48.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.163 . . . . 0.0 110.273 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 28.0 pttt -134.74 130.9 36.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 2.7 p90 -126.37 92.8 3.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 108.016 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 31.1 p-80 -106.91 129.48 54.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.449 1.093 . . . . 0.0 109.561 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 56.9 t80 -125.54 100.31 6.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 110.925 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 20.8 m -101.11 138.25 25.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 109.366 179.905 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 7.6 mt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.608 1.192 . . . . 0.0 109.284 -179.97 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.016 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 4.6 m-85 -77.37 109.3 11.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 0.776 . . . . 0.0 111.013 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 1.6 mttm -111.7 91.02 3.5 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.565 1.165 . . . . 0.0 109.369 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -114.02 101.54 9.34 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 108.267 -179.922 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -126.37 136.04 52.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 110.245 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 33' ' ' ILE . . . . . 0.568 HG12 ' CD1' ' A' ' 29' ' ' TYR . 3.3 mp -133.18 148.91 31.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.098 . . . . 0.0 109.362 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -118.87 128.0 54.03 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.539 1.149 . . . . 0.0 109.354 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.408 1.068 . . . . 0.0 109.255 -179.917 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.414 ' O ' HG13 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -146.06 67.04 1.19 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.544 1.153 . . . . 0.0 109.278 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 19.0 p-10 -123.0 105.12 9.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.367 179.931 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' THR . . . . . 0.572 ' O ' HG23 ' A' ' 16' ' ' THR . 9.7 t . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 0.0 110.416 -179.942 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.414 HG13 ' O ' ' A' ' 14' ' ' LEU . 13.3 p -111.04 150.89 13.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.544 1.153 . . . . 0.0 109.279 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -134.97 77.57 1.69 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.455 1.097 . . . . 0.0 110.346 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.408 ' HG3' ' O ' ' A' ' 21' ' ' LYS . 14.5 ptmt -113.56 76.12 0.96 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.458 1.099 . . . . 0.0 109.258 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 22' ' ' TRP . . . . . 0.65 ' CD1' ' O ' ' A' ' 22' ' ' TRP . 0.1 OUTLIER -132.83 72.29 1.49 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.137 . . . . 0.0 107.979 -179.938 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.584 ' HB2' ' HA ' ' A' ' 32' ' ' GLU . 0.2 OUTLIER -98.37 175.39 6.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 0.0 109.623 179.972 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.543 ' CZ ' ' HB2' ' A' ' 26' ' ' LEU . 2.8 t80 -134.29 119.76 19.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 110.973 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 6.2 p -100.64 150.47 5.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.543 ' HB2' ' CZ ' ' A' ' 24' ' ' PHE . 1.2 tm? . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.133 . . . . 0.0 109.348 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 N-CA-C 111.02 -0.832 . . . . 0.0 111.02 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 6.2 m-85 -75.2 102.08 4.85 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 0.765 . . . . 0.0 110.988 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.416 ' O ' ' SG ' ' B' ' 31' ' ' CYS . 1.3 ptpt -129.1 137.81 51.46 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.095 . . . . 0.0 109.295 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -132.26 93.93 3.36 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.453 1.096 . . . . 0.0 108.392 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 32' ' ' GLU . . . . . 0.584 ' HA ' ' HB2' ' A' ' 23' ' ' HIS . 4.2 pm0 -89.15 150.99 22.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 110.321 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.431 ' O ' HG22 ' A' ' 33' ' ' ILE . 97.0 mt -135.86 78.45 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.503 1.127 . . . . 0.0 109.313 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.448 ' HG ' ' N ' ' A' ' 35' ' ' ALA . 0.2 OUTLIER -110.56 146.68 35.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.42 1.075 . . . . 0.0 109.317 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.448 ' N ' ' HG ' ' A' ' 34' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.28 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.2 t . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.41 -0.218 . . . . 0.0 110.41 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -116.74 144.76 44.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.384 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -113.93 108.15 16.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.429 1.081 . . . . 0.0 109.342 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -123.9 91.06 3.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.562 1.164 . . . . 0.0 109.284 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 16' ' ' THR . . . . . 0.616 ' O ' HG22 ' B' ' 19' ' ' VAL . 60.4 p . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 110.379 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' B' B ' 19' ' ' VAL . . . . . 0.616 HG22 ' O ' ' B' ' 16' ' ' THR . 30.4 m -119.84 130.62 73.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 109.294 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 18.5 tt0 -123.76 102.4 7.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.167 . . . . 0.0 110.311 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 21' ' ' LYS . . . . . 0.412 ' HG3' ' O ' ' B' ' 21' ' ' LYS . 0.4 OUTLIER -127.84 100.2 5.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 22' ' ' TRP . . . . . 0.608 ' CZ2' ' CD1' ' B' ' 24' ' ' PHE . 0.1 OUTLIER -122.31 122.33 38.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 108.036 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 3.3 p-80 -114.49 123.84 50.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 109.659 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 24' ' ' PHE . . . . . 0.624 ' CE2' HD12 ' B' ' 26' ' ' LEU . 0.8 OUTLIER -128.89 118.43 22.66 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 110.98 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 25' ' ' VAL . . . . . 0.415 HG13 ' O ' ' B' ' 29' ' ' TYR . 40.1 t -123.74 92.05 2.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.624 HD12 ' CE2' ' B' ' 24' ' ' PHE . 13.2 mt . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.443 1.089 . . . . 0.0 109.313 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.047 0 N-CA-C 110.934 -0.866 . . . . 0.0 110.934 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' B' B ' 29' ' ' TYR . . . . . 0.417 ' CD1' HG23 ' A' ' 33' ' ' ILE . 13.2 m-85 -130.79 154.28 48.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 0.772 . . . . 0.0 110.97 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 1.5 mtmp? -122.65 103.99 9.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.122 . . . . 0.0 109.352 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 31' ' ' CYS . . . . . 0.416 ' SG ' ' O ' ' A' ' 30' ' ' LYS . 4.7 t -119.71 128.92 54.24 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.448 1.092 . . . . 0.0 108.299 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -133.38 114.08 13.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.46 1.1 . . . . 0.0 110.243 -179.913 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 15.1 mt -107.24 108.08 24.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.419 1.074 . . . . 0.0 109.335 179.951 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.4 pp -105.65 148.62 27.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.467 1.105 . . . . 0.0 109.354 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.452 1.095 . . . . 0.0 109.305 -179.986 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -105.58 116.07 31.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.31 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 27.7 t-20 -83.7 116.6 22.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.156 . . . . 0.0 109.275 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.8 m . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.377 179.987 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 8.0 p -67.14 134.65 29.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 109.292 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 8.4 pt20 -99.85 151.7 20.98 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.139 . . . . 0.0 110.229 -179.933 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 6.3 mttt -135.59 135.05 39.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' TRP . . . . . 0.437 ' CZ3' ' HB2' ' A' ' 24' ' ' PHE . 1.9 p-90 -120.84 122.99 41.47 Favored 'General case' 0 C--N 1.326 -0.443 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 6.1 p-80 -94.54 134.14 37.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.088 . . . . 0.0 109.593 179.94 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.437 ' HB2' ' CZ3' ' A' ' 22' ' ' TRP . 69.4 t80 -135.59 95.59 3.28 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.434 1.084 . . . . 0.0 110.944 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.565 HG13 ' O ' ' A' ' 29' ' ' TYR . 28.1 t -110.4 138.68 37.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.427 HD23 ' HA ' ' A' ' 26' ' ' LEU . 6.8 mt . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.128 . . . . 0.0 109.311 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 111.026 -0.83 . . . . 0.0 111.026 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 29' ' ' TYR . . . . . 0.578 ' CD2' HD12 ' B' ' 33' ' ' ILE . 45.9 m-85 -77.74 112.05 14.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 0.762 . . . . 0.0 111.025 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 2.0 tttt -136.52 102.0 4.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.296 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.519 ' HB2' ' HA ' ' B' ' 31' ' ' CYS . 0.0 OUTLIER -155.64 166.44 33.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 108.32 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 32' ' ' GLU . . . . . 0.468 ' N ' ' SG ' ' A' ' 31' ' ' CYS . 0.8 OUTLIER -147.64 164.69 32.71 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 1.141 . . . . 0.0 110.259 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 75.9 mt -135.29 143.73 36.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.311 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 2.8 pp -115.57 129.73 56.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.241 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.424 0 O-C-N 124.479 1.112 . . . . 0.0 109.254 -179.977 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 12.4 m . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.351 -0.24 . . . . 0.0 110.351 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -123.35 124.48 43.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.356 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -113.78 127.32 55.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.51 1.131 . . . . 0.0 109.279 -179.955 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 21.8 m-20 -113.29 132.02 55.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.333 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 3.3 t . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 110.336 179.999 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 21.8 m -68.44 148.79 11.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.513 1.133 . . . . 0.0 109.248 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -126.88 148.52 50.0 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.5 1.125 . . . . 0.0 110.354 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 11.4 tmtt? -111.36 74.68 0.88 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.599 1.187 . . . . 0.0 109.293 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 22' ' ' TRP . . . . . 0.413 ' O ' ' CD1' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -114.19 127.94 56.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 107.964 -179.985 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 73.4 t60 -100.79 161.64 13.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.11 . . . . 0.0 109.624 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 24' ' ' PHE . . . . . 0.539 ' CZ ' HD11 ' B' ' 26' ' ' LEU . 10.2 t80 -152.75 120.86 6.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.577 1.173 . . . . 0.0 110.978 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 9.6 p -130.37 131.46 65.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.543 1.152 . . . . 0.0 109.345 179.932 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.539 HD11 ' CZ ' ' B' ' 24' ' ' PHE . 26.8 mt . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.449 1.093 . . . . 0.0 109.281 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.936 0 N-CA-C 111.016 -0.834 . . . . 0.0 111.016 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 6.8 m-85 -77.09 126.08 30.37 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.434 0.726 . . . . 0.0 111.03 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 5.0 ttpt -128.9 94.01 3.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 109.308 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 31' ' ' CYS . . . . . 0.519 ' HA ' ' HB2' ' A' ' 31' ' ' CYS . 0.1 OUTLIER -111.42 147.39 35.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 108.29 179.995 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' B' B ' 32' ' ' GLU . . . . . 0.486 ' OE1' HD22 ' B' ' 34' ' ' LEU . 48.5 tt0 -147.65 145.41 28.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.286 179.929 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 33' ' ' ILE . . . . . 0.578 HD12 ' CD2' ' A' ' 29' ' ' TYR . 3.6 mm -122.8 89.3 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 109.3 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.486 HD22 ' OE1' ' B' ' 32' ' ' GLU . 0.7 OUTLIER -113.7 131.69 56.08 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.488 1.117 . . . . 0.0 109.291 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.491 1.12 . . . . 0.0 109.279 179.974 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.245 -0.65 . . . . 0.0 109.245 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -123.74 114.64 20.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.569 1.168 . . . . 0.0 109.242 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.9 m-20 -100.47 81.08 2.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.235 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' THR . . . . . 0.408 ' O ' ' CG2' ' A' ' 16' ' ' THR . 1.1 t . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 110.379 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.266 -0.642 . . . . 0.0 109.266 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 17.9 m -65.48 165.87 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.438 1.087 . . . . 0.0 109.329 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.6 pp0? -132.57 164.28 26.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.118 . . . . 0.0 110.356 179.938 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 12.4 ttpt -115.86 141.78 47.64 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.565 1.166 . . . . 0.0 109.267 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 22' ' ' TRP . . . . . 0.457 ' HD1' HG22 ' A' ' 33' ' ' ILE . 0.1 OUTLIER -126.12 114.48 18.43 Favored 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 107.991 -1.114 . . . . 0.0 107.991 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -92.08 150.36 21.0 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.097 . . . . 0.0 109.573 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.568 ' O ' ' CD2' ' A' ' 24' ' ' PHE . 40.8 t80 -165.21 73.66 0.21 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 111.069 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.606 HG12 ' HA ' ' A' ' 30' ' ' LYS . 24.9 m -112.0 102.11 13.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.25 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.595 ' O ' HD12 ' A' ' 26' ' ' LEU . 3.6 pp . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 109.308 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.04 0 N-CA-C 111.006 -0.838 . . . . 0.0 111.006 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 29' ' ' TYR . . . . . 0.581 ' CE2' HG21 ' B' ' 33' ' ' ILE . 6.8 m-85 -114.06 163.91 14.53 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 0.771 . . . . 0.0 111.019 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.606 ' HA ' HG12 ' A' ' 25' ' ' VAL . 5.1 mttm -132.85 112.81 12.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 33.6 m -129.04 125.06 36.47 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.493 1.121 . . . . 0.0 108.299 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -137.71 116.66 12.41 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.428 1.08 . . . . 0.0 110.274 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.6 HD12 ' CD2' ' B' ' 29' ' ' TYR . 7.1 tt -108.72 153.47 10.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 109.262 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 2.4 mm? -122.9 80.32 1.74 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.103 . . . . 0.0 109.303 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.578 1.174 . . . . 0.0 109.28 179.983 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 12.4 t . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.367 -0.235 . . . . 0.0 110.367 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' B' B ' 13' ' ' ALA . . . . . 0.813 ' HB2' ' CE3' ' B' ' 22' ' ' TRP . . . -93.45 69.98 4.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.552 1.158 . . . . 0.0 109.308 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 1.1 mm? -114.93 123.57 49.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 49.2 t-20 -74.13 115.59 13.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.555 1.159 . . . . 0.0 109.321 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 20.7 m . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 110.343 -179.967 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 35.4 m -79.53 147.29 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.423 1.077 . . . . 0.0 109.334 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -118.4 162.35 18.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.421 1.076 . . . . 0.0 110.312 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.2 tttt -132.56 112.32 11.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.151 . . . . 0.0 109.286 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 22' ' ' TRP . . . . . 0.813 ' CE3' ' HB2' ' B' ' 13' ' ' ALA . 19.4 t-105 -126.72 93.69 3.85 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 107.932 -1.136 . . . . 0.0 107.932 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -106.27 106.44 16.95 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.53 1.143 . . . . 0.0 109.566 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 24' ' ' PHE . . . . . 0.599 ' CD2' HD12 ' B' ' 26' ' ' LEU . 1.4 t80 -118.68 109.01 15.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 0.0 111.031 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 25' ' ' VAL . . . . . 0.416 ' O ' HG13 ' B' ' 25' ' ' VAL . 7.3 p -124.16 68.03 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.325 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.784 HD22 ' C ' ' B' ' 26' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.63 1.206 . . . . 0.0 109.271 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.065 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' B' B ' 29' ' ' TYR . . . . . 0.6 ' CD2' HD12 ' A' ' 33' ' ' ILE . 0.2 OUTLIER -122.65 110.66 15.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.563 0.802 . . . . 0.0 110.961 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.9 97.46 10.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.604 1.19 . . . . 0.0 109.302 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 4.7 t -128.91 134.26 48.19 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.471 1.107 . . . . 0.0 108.292 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 11.7 pt-20 -141.94 142.87 33.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 110.261 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 33' ' ' ILE . . . . . 0.581 HG21 ' CE2' ' A' ' 29' ' ' TYR . 0.0 OUTLIER -127.37 123.7 62.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.536 1.147 . . . . 0.0 109.297 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -132.76 148.34 52.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.352 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.248 -179.959 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.303 -0.629 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 38.3 mt -124.01 161.18 26.02 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 109.374 179.916 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 69.3 m-20 -123.01 94.18 4.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 109.34 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.42 1.075 . . . . 0.0 110.379 -179.949 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 66.1 t -101.15 134.95 39.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 109.222 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -116.52 152.41 34.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.551 1.157 . . . . 0.0 110.287 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 19.3 mttt -122.46 108.0 12.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.558 1.161 . . . . 0.0 109.277 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' TRP . . . . . 0.63 ' HD1' HG22 ' A' ' 33' ' ' ILE . 2.6 t-105 -115.09 102.71 10.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 108.028 179.911 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 34.5 p-80 -127.1 106.51 9.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.436 1.085 . . . . 0.0 109.579 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.425 ' CD2' ' O ' ' A' ' 24' ' ' PHE . 84.4 t80 -127.18 85.27 2.35 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.449 1.093 . . . . 0.0 110.986 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.574 ' O ' HG23 ' A' ' 25' ' ' VAL . 12.7 m -125.78 108.24 19.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.581 1.176 . . . . 0.0 109.347 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.656 ' O ' HD12 ' A' ' 26' ' ' LEU . 3.5 pp . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 28' ' ' GLY . . . . . 0.582 ' O ' ' CD2' ' A' ' 29' ' ' TYR . . . . . . . . 0 CA--C 1.531 1.032 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 29' ' ' TYR . . . . . 0.582 ' CD2' ' O ' ' A' ' 28' ' ' GLY . 0.3 OUTLIER 167.71 168.59 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 0.763 . . . . 0.0 110.95 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 11.0 mtpt -146.6 93.47 2.3 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.553 1.158 . . . . 0.0 109.258 -179.943 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 3.0 t -129.02 129.59 45.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.412 1.07 . . . . 0.0 108.296 179.928 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -148.44 109.78 4.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.45 1.094 . . . . 0.0 110.23 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.787 HD12 ' CD2' ' B' ' 29' ' ' TYR . 6.1 tt -98.09 137.11 26.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.446 1.091 . . . . 0.0 109.298 179.946 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -122.15 66.8 0.92 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 109.224 -179.926 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.456 1.097 . . . . 0.0 109.303 179.995 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 48.1 m . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.422 -0.214 . . . . 0.0 110.422 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -119.9 87.55 2.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.532 1.145 . . . . 0.0 109.319 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -117.84 132.7 56.41 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.489 1.118 . . . . 0.0 109.237 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 9.0 t-20 -117.71 97.09 5.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.446 1.091 . . . . 0.0 109.345 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 18.8 m . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 110.405 -179.996 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.253 -0.647 . . . . 0.0 109.253 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 70.2 t -109.05 104.13 16.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.447 1.092 . . . . 0.0 109.287 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 2.6 tt0 -113.04 110.72 20.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.087 . . . . 0.0 110.297 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 20.4 tptt -123.14 109.97 14.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 0.0 109.32 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 22' ' ' TRP . . . . . 0.712 ' HD1' HG22 ' B' ' 33' ' ' ILE . 9.9 t-105 -116.73 95.02 4.84 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.145 . . . . 0.0 108.029 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 6.9 t60 -117.4 95.14 4.83 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.429 1.08 . . . . 0.0 109.592 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 83.5 t80 -127.06 139.49 52.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 110.972 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 13.0 p -117.47 129.08 74.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.36 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 109.332 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.06 0 N-CA-C 110.982 -0.847 . . . . 0.0 110.982 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' B' B ' 29' ' ' TYR . . . . . 0.787 ' CD2' HD12 ' A' ' 33' ' ' ILE . 5.9 m-85 -82.92 118.38 23.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 0.763 . . . . 0.0 111.013 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 2.4 mttp -110.78 108.52 18.4 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.455 1.097 . . . . 0.0 109.26 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 75.1 m -110.46 107.4 17.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 108.377 179.908 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 27.0 tt0 -129.08 115.52 17.87 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.14 . . . . 0.0 110.347 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 33' ' ' ILE . . . . . 0.712 HG22 ' HD1' ' B' ' 22' ' ' TRP . 6.3 tt -119.21 128.02 75.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.303 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -113.65 143.57 44.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 109.276 -179.954 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.423 ' O ' HD12 ' A' ' 14' ' ' LEU . 1.0 OUTLIER -109.07 65.92 0.62 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.305 179.973 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 19.2 p30 -129.68 132.29 46.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 109.227 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.9 t . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.541 1.151 . . . . 0.0 110.394 -179.983 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 70.3 t -115.25 146.8 19.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 109.28 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 20' ' ' GLN . . . . . 0.777 ' HB3' ' HB2' ' A' ' 35' ' ' ALA . 19.1 tt0 -122.38 89.1 3.05 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.526 1.141 . . . . 0.0 110.287 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.462 ' HD3' ' CD1' ' A' ' 34' ' ' LEU . 0.8 OUTLIER -110.92 98.76 7.8 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.502 1.126 . . . . 0.0 109.339 179.953 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 22' ' ' TRP . . . . . 0.545 ' O ' ' CD1' ' A' ' 22' ' ' TRP . 0.6 OUTLIER -139.01 99.78 3.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 108.016 -179.974 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.3 p80 -100.43 163.2 12.48 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.562 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 15.7 t80 -131.2 112.56 12.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 179.939 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.448 HG23 ' HG2' ' A' ' 30' ' ' LYS . 9.0 p -102.59 141.44 18.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 109.344 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 109.272 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.946 0 N-CA-C 111.04 -0.824 . . . . 0.0 111.04 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 29' ' ' TYR . . . . . 0.724 ' CD2' HD12 ' B' ' 33' ' ' ILE . 8.8 m-85 -72.53 112.84 8.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.431 0.724 . . . . 0.0 111.021 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.448 ' HG2' HG23 ' A' ' 25' ' ' VAL . 8.1 mtmt -118.58 126.13 51.3 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.387 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 5.1 t -130.51 122.01 26.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 108.288 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -114.82 134.52 55.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 110.289 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 88.8 mt -127.17 134.03 66.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.462 ' CD1' ' HD3' ' A' ' 21' ' ' LYS . 4.5 mm? -111.6 168.93 9.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 109.295 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.777 ' HB2' ' HB3' ' A' ' 20' ' ' GLN . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.583 1.177 . . . . 0.0 109.28 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.0 m . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.442 -0.206 . . . . 0.0 110.442 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' B' B ' 13' ' ' ALA . . . . . 0.469 ' HB1' ' CZ3' ' B' ' 22' ' ' TRP . . . -119.52 90.34 3.31 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.13 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 6.8 tp -122.42 167.33 13.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 30.3 t30 -112.8 129.4 56.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.107 . . . . 0.0 109.318 179.946 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 13.0 m . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.522 1.139 . . . . 0.0 110.433 -179.99 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 7.0 p -94.8 144.84 8.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.243 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 20' ' ' GLN . . . . . 0.492 ' HG3' ' CE2' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -118.9 168.26 10.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 110.36 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -122.43 137.92 54.71 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.469 1.106 . . . . 0.0 109.331 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 22' ' ' TRP . . . . . 0.492 ' CE2' ' HG3' ' B' ' 20' ' ' GLN . 8.7 m95 -120.58 141.62 50.13 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.552 1.157 . . . . 0.0 107.975 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -129.06 108.9 10.75 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.528 1.143 . . . . 0.0 109.611 179.944 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 88.3 t80 -123.85 91.73 3.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 110.952 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 25' ' ' VAL . . . . . 0.412 ' O ' HD22 ' B' ' 26' ' ' LEU . 13.2 p -114.64 121.08 66.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.245 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.412 HD22 ' O ' ' B' ' 25' ' ' VAL . 3.8 mm? . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 179.936 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.0 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 5.3 m-85 -72.23 107.39 4.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.532 0.783 . . . . 0.0 111.057 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 7.5 tttt -117.33 96.12 5.27 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.546 1.153 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 34.5 m -120.31 130.4 54.43 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.536 1.147 . . . . 0.0 108.321 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -113.22 140.02 48.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.31 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 33' ' ' ILE . . . . . 0.724 HD12 ' CD2' ' A' ' 29' ' ' TYR . 23.5 mm -116.47 101.42 12.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 -179.932 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.53 HD23 ' H ' ' B' ' 34' ' ' LEU . 2.0 pt? -118.39 130.03 55.75 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 -179.951 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.352 179.964 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 55.9 mt -141.3 141.15 33.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 109.255 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 33.8 p30 -129.91 71.19 1.44 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.146 . . . . 0.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 23.1 p . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.451 1.095 . . . . 0.0 110.414 -179.978 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.341 -0.614 . . . . 0.0 109.341 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -120.18 97.58 5.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.116 . . . . 0.0 109.305 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 20' ' ' GLN . . . . . 0.433 HE21 ' HB2' ' A' ' 20' ' ' GLN . 0.0 OUTLIER -109.56 113.57 26.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 0.0 110.28 -179.988 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 2.2 ptmt -128.94 74.2 1.56 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.426 1.079 . . . . 0.0 109.334 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 22' ' ' TRP . . . . . 0.499 ' O ' ' CD1' ' A' ' 22' ' ' TRP . 0.1 OUTLIER -106.25 97.99 7.73 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.019 -1.104 . . . . 0.0 108.019 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 8.8 t-160 -104.94 111.85 24.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.596 1.185 . . . . 0.0 109.613 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 11.3 t80 -127.03 134.21 50.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 111.002 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 3.6 m -126.06 128.41 71.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.592 1.183 . . . . 0.0 109.288 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.458 1.099 . . . . 0.0 109.324 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.053 0 N-CA-C 110.979 -0.848 . . . . 0.0 110.979 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 29' ' ' TYR . . . . . 0.617 ' CD2' HD12 ' B' ' 33' ' ' ILE . 31.7 m-85 -104.63 93.96 5.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.575 0.809 . . . . 0.0 110.978 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -123.5 144.49 49.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 6.5 m -130.3 132.41 45.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 108.332 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 29.6 tt0 -127.0 131.9 50.91 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.529 1.143 . . . . 0.0 110.348 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.51 HG13 ' CG ' ' B' ' 29' ' ' TYR . 0.0 OUTLIER -132.4 121.28 45.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -127.87 164.52 22.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.355 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.282 -179.906 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.1 m . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.407 -0.22 . . . . 0.0 110.407 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -117.13 116.44 27.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.361 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -114.7 100.9 8.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 109.305 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -118.46 82.43 1.85 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 109.278 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 2.4 m . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 110.396 -179.997 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 64.1 t -109.54 127.88 65.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 109.252 -179.938 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -118.04 102.0 8.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 110.303 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 21' ' ' LYS . . . . . 0.454 ' HG2' HD12 ' B' ' 34' ' ' LEU . 35.5 mtpt -115.97 86.43 2.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.442 1.089 . . . . 0.0 109.279 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 38.4 t-105 -117.88 145.89 44.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 108.016 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -125.05 121.95 35.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 109.626 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 24' ' ' PHE . . . . . 0.486 ' CD1' ' N ' ' B' ' 25' ' ' VAL . 5.6 t80 -129.26 148.98 51.24 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.526 1.141 . . . . 0.0 110.975 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 25' ' ' VAL . . . . . 0.486 ' N ' ' CD1' ' B' ' 24' ' ' PHE . 24.1 m -124.92 139.35 51.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 0.0 109.278 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.137 . . . . 0.0 109.299 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.006 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' B' B ' 29' ' ' TYR . . . . . 0.51 ' CG ' HG13 ' A' ' 33' ' ' ILE . 15.4 m-85 -103.36 117.32 34.21 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.541 0.789 . . . . 0.0 110.95 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -107.82 128.4 54.56 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.456 1.098 . . . . 0.0 109.282 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 44.2 t -124.28 130.03 51.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 108.308 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 12.9 pt-20 -110.2 136.28 49.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 110.344 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 33' ' ' ILE . . . . . 0.617 HD12 ' CD2' ' A' ' 29' ' ' TYR . 7.8 mm -107.5 70.66 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 0.0 109.323 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.454 HD12 ' HG2' ' B' ' 21' ' ' LYS . 1.2 tp -113.01 125.53 54.51 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.106 . . . . 0.0 109.297 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.279 179.977 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.423 ' O ' HD12 ' A' ' 14' ' ' LEU . 1.0 OUTLIER -109.07 65.92 0.62 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.305 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 19.2 p30 -129.68 132.29 46.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 109.227 -179.952 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.9 t . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.541 1.151 . . . . 0.0 110.394 -179.983 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 70.3 t -115.25 146.8 19.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 109.28 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 20' ' ' GLN . . . . . 0.777 ' HB3' ' HB2' ' A' ' 35' ' ' ALA . 19.1 tt0 -122.38 89.1 3.05 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.526 1.141 . . . . 0.0 110.287 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.462 ' HD3' ' CD1' ' A' ' 34' ' ' LEU . 0.8 OUTLIER -110.92 98.76 7.8 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.502 1.126 . . . . 0.0 109.339 179.953 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 22' ' ' TRP . . . . . 0.545 ' O ' ' CD1' ' A' ' 22' ' ' TRP . 0.6 OUTLIER -139.01 99.78 3.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 108.016 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.3 p80 -100.43 163.2 12.48 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.562 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 15.7 t80 -131.2 112.56 12.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 179.939 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.448 HG23 ' HG2' ' A' ' 30' ' ' LYS . 9.0 p -102.59 141.44 18.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 109.344 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 109.272 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.946 0 N-CA-C 111.04 -0.824 . . . . 0.0 111.04 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 29' ' ' TYR . . . . . 0.724 ' CD2' HD12 ' B' ' 33' ' ' ILE . 8.8 m-85 -72.53 112.84 8.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.431 0.724 . . . . 0.0 111.021 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.448 ' HG2' HG23 ' A' ' 25' ' ' VAL . 8.1 mtmt -118.58 126.13 51.3 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.387 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 5.1 t -130.51 122.01 26.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 108.288 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -114.82 134.52 55.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 110.289 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 88.8 mt -127.17 134.03 66.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.462 ' CD1' ' HD3' ' A' ' 21' ' ' LYS . 4.5 mm? -111.6 168.93 9.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 109.295 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.777 ' HB2' ' HB3' ' A' ' 20' ' ' GLN . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.583 1.177 . . . . 0.0 109.28 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.0 m . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.442 -0.206 . . . . 0.0 110.442 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' B' B ' 13' ' ' ALA . . . . . 0.469 ' HB1' ' CZ3' ' B' ' 22' ' ' TRP . . . -119.52 90.34 3.31 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.13 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 6.8 tp -122.42 167.33 13.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 30.3 t30 -112.8 129.4 56.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.107 . . . . 0.0 109.318 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 13.0 m . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.522 1.139 . . . . 0.0 110.433 -179.99 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 7.0 p -94.8 144.84 8.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.243 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 20' ' ' GLN . . . . . 0.492 ' HG3' ' CE2' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -118.9 168.26 10.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 110.36 179.975 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -122.43 137.92 54.71 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.469 1.106 . . . . 0.0 109.331 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 22' ' ' TRP . . . . . 0.492 ' CE2' ' HG3' ' B' ' 20' ' ' GLN . 8.7 m95 -120.58 141.62 50.13 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.552 1.157 . . . . 0.0 107.975 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -129.06 108.9 10.75 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.528 1.143 . . . . 0.0 109.611 179.944 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 88.3 t80 -123.85 91.73 3.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 110.952 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 25' ' ' VAL . . . . . 0.412 ' O ' HD22 ' B' ' 26' ' ' LEU . 13.2 p -114.64 121.08 66.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.245 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.412 HD22 ' O ' ' B' ' 25' ' ' VAL . 3.8 mm? . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 179.936 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.0 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 5.3 m-85 -72.23 107.39 4.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.532 0.783 . . . . 0.0 111.057 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 7.5 tttt -117.33 96.12 5.27 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.546 1.153 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 34.5 m -120.31 130.4 54.43 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.536 1.147 . . . . 0.0 108.321 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -113.22 140.02 48.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.31 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 33' ' ' ILE . . . . . 0.724 HD12 ' CD2' ' A' ' 29' ' ' TYR . 23.5 mm -116.47 101.42 12.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 -179.932 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.53 HD23 ' H ' ' B' ' 34' ' ' LEU . 2.0 pt? -118.39 130.03 55.75 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.352 179.964 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.452 HG22 ' O ' ' A' ' 12' ' ' THR . 17.0 m . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.42 -0.215 . . . . 0.0 110.42 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.547 ' O ' ' N ' ' A' ' 21' ' ' LYS . . . -166.53 176.97 6.94 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.455 1.097 . . . . 0.0 109.267 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.479 ' CB ' ' HB2' ' A' ' 22' ' ' TRP . 0.3 OUTLIER -73.34 147.09 44.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.138 . . . . 0.0 109.347 179.954 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ASN . . . . . 0.618 ' HB3' ' HB3' ' A' ' 35' ' ' ALA . 5.1 p30 -50.31 93.05 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.395 1.06 . . . . 0.0 109.28 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' THR . . . . . 0.452 ' N ' ' O ' ' A' ' 14' ' ' LEU . 11.2 m -115.85 101.12 8.51 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 110.437 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' DPR . . . . . 0.442 ' HD2' ' HA ' ' A' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.411 ' O ' ' O ' ' A' ' 17' ' ' DPR . . . -61.66 -125.84 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 109.308 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 1.3 p -129.45 111.82 23.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.488 1.118 . . . . 0.0 109.276 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.449 ' HB3' ' C ' ' A' ' 14' ' ' LEU . 2.2 mm-40 -139.05 179.08 6.71 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.127 . . . . 0.0 110.266 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.791 ' HZ2' ' H ' ' A' ' 35' ' ' ALA . 0.1 OUTLIER -152.4 127.58 9.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.35 179.925 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.479 ' HB2' ' CB ' ' A' ' 14' ' ' LEU . 26.7 t-105 -78.34 131.43 37.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 107.998 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.5 t60 -116.13 120.6 39.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.367 1.042 . . . . 0.0 109.549 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.471 ' HB2' ' CE2' ' A' ' 22' ' ' TRP . 13.6 t80 -140.21 123.45 16.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 111.017 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 40.8 t -142.79 115.41 3.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.565 ' C ' HD22 ' A' ' 26' ' ' LEU . 0.0 OUTLIER -144.3 142.3 30.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 109.287 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -135.45 21.78 3.59 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.523 1.139 . . . . 0.0 111.012 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' TYR . . . . . 0.547 ' CD2' HG12 ' B' ' 33' ' ' ILE . 4.0 m-85 -117.85 134.53 54.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.547 0.793 . . . . 0.0 111.053 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.48 102.75 8.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 109.327 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.6 t -123.66 136.81 54.69 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.125 . . . . 0.0 108.298 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -141.63 135.76 30.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.432 1.083 . . . . 0.0 110.259 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.522 HG23 ' CE1' ' B' ' 29' ' ' TYR . 82.1 mt -96.68 155.37 3.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.552 1.157 . . . . 0.0 109.324 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.457 ' HG ' ' HZ2' ' A' ' 21' ' ' LYS . 1.4 tt -142.4 132.46 24.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.791 ' H ' ' HZ2' ' A' ' 21' ' ' LYS . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 48.6 p . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.403 -0.221 . . . . 0.0 110.403 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -116.41 137.66 51.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.304 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 6.9 mp -117.99 118.47 32.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 1.152 . . . . 0.0 109.255 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 66.7 t30 -113.95 92.28 3.92 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.493 1.121 . . . . 0.0 109.312 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 8.5 m -114.96 119.3 36.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.427 1.079 . . . . 0.0 110.428 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -115.58 24.95 11.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.323 179.951 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 2.4 t -115.77 156.25 16.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 0.0 109.349 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 3.4 mm100 -124.76 124.57 42.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 110.334 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 21' ' ' LYS . . . . . 0.494 ' HG2' HD23 ' B' ' 34' ' ' LEU . 2.4 mtmt -129.41 75.17 1.63 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.43 1.081 . . . . 0.0 109.281 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -123.89 150.54 44.53 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 40.0 p-80 -125.5 127.46 46.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.572 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 6.9 t80 -111.17 106.23 15.19 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.49 1.119 . . . . 0.0 111.038 179.928 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 25' ' ' VAL . . . . . 0.597 HG23 ' O ' ' B' ' 25' ' ' VAL . 28.1 m -129.34 99.95 5.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.263 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.744 HD22 ' C ' ' B' ' 26' ' ' LEU . 0.0 OUTLIER -148.36 154.66 40.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 109.327 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 27' ' ' DPR . . . . . 0.543 ' N ' HD22 ' B' ' 26' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . 173.76 -36.0 0.12 Allowed Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.503 1.127 . . . . 0.0 110.998 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 29' ' ' TYR . . . . . 0.522 ' CE1' HG23 ' A' ' 33' ' ' ILE . 19.8 m-85 -81.31 140.0 35.06 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 0.752 . . . . 0.0 110.971 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 3.5 pttt -107.75 127.52 53.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.299 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -132.1 117.48 18.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 108.274 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -131.78 128.8 39.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 110.3 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 33' ' ' ILE . . . . . 0.547 HG12 ' CD2' ' A' ' 29' ' ' TYR . 3.7 mp -120.23 117.63 54.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 109.263 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.494 HD23 ' HG2' ' B' ' 21' ' ' LYS . 4.4 mp -118.35 66.45 0.76 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.353 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 109.296 -179.925 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 60.3 p . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.392 -0.225 . . . . 0.0 110.392 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -136.87 66.42 1.47 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.102 . . . . 0.0 109.278 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -159.35 120.04 3.17 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ASN . . . . . 0.418 ' OD1' ' N ' ' A' ' 15' ' ' ASN . 4.6 p-10 -130.89 63.93 1.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.276 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' THR . . . . . 0.761 HG23 ' HD2' ' A' ' 17' ' ' DPR . 2.2 m -102.31 145.58 29.26 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 110.397 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' DPR . . . . . 0.761 ' HD2' HG23 ' A' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.599 ' O ' ' HB3' ' A' ' 35' ' ' ALA . . . -146.32 -49.23 0.21 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.445 1.091 . . . . 0.0 109.304 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.563 HG13 ' O ' ' A' ' 19' ' ' VAL . 9.3 p -80.81 56.85 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.241 -179.905 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.463 ' CG ' ' O ' ' A' ' 16' ' ' THR . 36.1 mm-40 -152.56 126.41 8.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 110.349 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 10.8 mttt -118.22 145.36 45.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.572 1.17 . . . . 0.0 109.319 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -136.04 163.22 30.81 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 108.024 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 6.2 p-80 -105.71 132.01 52.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.608 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 67.9 t80 -134.08 93.24 3.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.096 . . . . 0.0 111.048 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.57 ' O ' HG23 ' A' ' 25' ' ' VAL . 19.7 m -110.42 106.37 20.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 0.0 109.284 -179.942 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.503 HD13 ' HD2' ' A' ' 27' ' ' DPR . 0.3 OUTLIER -106.0 131.54 53.17 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.562 1.163 . . . . 0.0 109.262 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 27' ' ' DPR . . . . . 0.503 ' HD2' HD13 ' A' ' 26' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -146.6 34.52 1.36 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.462 1.101 . . . . 0.0 111.01 179.926 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 23.5 m-85 -120.7 157.15 30.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 0.741 . . . . 0.0 110.93 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -111.57 101.51 9.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.437 1.085 . . . . 0.0 109.308 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -119.36 99.69 6.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 108.294 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -109.99 118.35 36.2 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.449 1.093 . . . . 0.0 110.248 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.43 HD13 ' CE2' ' B' ' 29' ' ' TYR . 52.2 mt -102.34 140.64 20.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 0.0 109.265 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -136.72 159.44 41.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.337 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.599 ' HB3' ' O ' ' A' ' 18' ' ' ALA . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.275 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 14.1 t . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.453 -0.203 . . . . 0.0 110.453 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' B' B ' 13' ' ' ALA . . . . . 0.513 ' HB1' ' CD ' ' B' ' 20' ' ' GLN . . . -115.93 87.92 2.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.155 . . . . 0.0 109.335 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -114.08 149.59 35.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 29.7 p-10 -124.79 101.79 7.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 109.344 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -125.23 79.52 1.81 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.418 1.074 . . . . 0.0 110.372 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 17' ' ' DPR . . . . . 0.402 ' O ' ' O ' ' B' ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 18' ' ' ALA . . . . . 0.402 ' O ' ' O ' ' B' ' 17' ' ' DPR . . . -60.69 -149.51 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.343 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 35.0 m -101.22 162.02 3.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.261 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 20' ' ' GLN . . . . . 0.513 ' CD ' ' HB1' ' B' ' 13' ' ' ALA . 0.0 OUTLIER -110.95 112.25 23.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.244 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 41.9 pttt -119.74 133.6 55.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.332 179.907 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -111.79 134.95 53.01 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 108.052 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 5.4 p-80 -115.68 133.51 55.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 109.586 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 24' ' ' PHE . . . . . 0.46 ' CE1' HD23 ' B' ' 26' ' ' LEU . 28.2 t80 -125.86 98.74 5.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 111.027 179.943 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 25' ' ' VAL . . . . . 0.587 HG22 ' HA ' ' B' ' 30' ' ' LYS . 43.4 t -102.89 96.16 4.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.567 1.167 . . . . 0.0 109.305 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.671 HD13 ' HD2' ' B' ' 27' ' ' DPR . 0.2 OUTLIER -105.26 120.86 42.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 109.282 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 27' ' ' DPR . . . . . 0.671 ' HD2' HD13 ' B' ' 26' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -140.97 34.66 1.92 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.51 1.131 . . . . 0.0 110.951 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 29' ' ' TYR . . . . . 0.43 ' CE2' HD13 ' A' ' 33' ' ' ILE . 7.8 m-85 -119.4 119.41 33.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.491 0.759 . . . . 0.0 110.931 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 30' ' ' LYS . . . . . 0.587 ' HA ' HG22 ' B' ' 25' ' ' VAL . 16.8 tttt -102.59 97.39 7.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.596 1.185 . . . . 0.0 109.353 179.937 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -117.8 109.77 16.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 108.273 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -118.57 134.45 55.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 110.307 179.928 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 96.7 mt -123.12 132.08 72.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.559 1.162 . . . . 0.0 109.353 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -104.88 136.34 44.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.433 1.083 . . . . 0.0 109.275 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 109.256 179.983 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.486 ' O ' HG22 ' A' ' 12' ' ' THR . 20.3 m . . . . . 0 N--CA 1.453 -0.303 0 CA-C-O 120.554 0.216 . . . . 0.0 110.464 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -172.87 146.7 1.6 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.329 -179.933 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.461 ' CB ' ' O ' ' A' ' 21' ' ' LYS . 0.2 OUTLIER -123.8 72.99 1.18 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.338 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 60.0 t-20 -136.61 92.87 2.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' THR . . . . . 0.401 ' HA ' ' HD2' ' A' ' 17' ' ' DPR . 54.5 m -133.69 89.53 2.6 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.511 1.132 . . . . 0.0 110.432 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' DPR . . . . . 0.42 ' C ' ' O ' ' A' ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.42 ' O ' ' C ' ' A' ' 17' ' ' DPR . . . -58.12 -158.32 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.336 179.922 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 34.0 m -74.07 176.48 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.127 . . . . 0.0 109.353 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 20.1 pt20 -97.8 111.29 23.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 0.0 110.302 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.461 ' O ' ' CB ' ' A' ' 14' ' ' LEU . 0.6 OUTLIER -131.51 153.31 49.94 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.477 1.111 . . . . 0.0 109.226 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 18.8 m95 -103.5 163.73 12.1 Favored 'General case' 0 C--N 1.326 -0.419 0 N-CA-C 108.037 -1.097 . . . . 0.0 108.037 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.493 ' NE2' ' CG2' ' A' ' 25' ' ' VAL . 13.7 t60 -124.1 112.86 17.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 109.651 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 53.5 t80 -121.43 100.91 7.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 1.091 . . . . 0.0 111.01 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.527 HG12 ' HD3' ' A' ' 27' ' ' DPR . 56.0 t -120.09 126.89 75.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.246 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 18.1 mt -118.69 85.07 2.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 179.932 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 27' ' ' DPR . . . . . 0.527 ' HD3' HG12 ' A' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -95.86 -40.29 4.13 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.483 1.114 . . . . 0.0 110.987 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 29' ' ' TYR . . . . . 0.552 ' CE2' HD13 ' B' ' 33' ' ' ILE . 2.9 m-85 -53.62 127.56 25.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 0.776 . . . . 0.0 110.988 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -116.8 109.15 16.73 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.566 1.166 . . . . 0.0 109.283 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -130.08 109.08 10.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 108.347 179.946 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 17.1 pt-20 -114.59 136.29 53.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 110.3 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.759 HD12 ' CD2' ' B' ' 29' ' ' TYR . 46.2 mm -113.48 107.44 22.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.108 . . . . 0.0 109.325 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 9.4 tt -96.27 141.88 29.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.516 1.135 . . . . 0.0 109.273 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.487 1.117 . . . . 0.0 109.265 179.954 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 74.0 p . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.446 -0.205 . . . . 0.0 110.446 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -113.57 144.36 43.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.57 1.169 . . . . 0.0 109.296 -179.949 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -120.49 120.63 36.42 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.0 109.266 -179.927 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 16.7 p30 -120.38 93.4 4.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 0.0 109.266 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 1.2 m -126.55 135.3 51.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.158 . . . . 0.0 110.411 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.92 -74.81 0.1 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.235 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 34.3 m -72.78 134.85 28.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.542 1.151 . . . . 0.0 109.318 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 20' ' ' GLN . . . . . 0.414 ' NE2' ' CZ3' ' B' ' 22' ' ' TRP . 3.6 pt20 -125.26 158.79 33.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 110.264 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -125.71 115.5 20.18 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.51 1.131 . . . . 0.0 109.33 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 22' ' ' TRP . . . . . 0.414 ' CZ3' ' NE2' ' B' ' 20' ' ' GLN . 0.0 OUTLIER -116.95 147.96 41.8 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.514 1.134 . . . . 0.0 107.967 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 23' ' ' HIS . . . . . 0.597 ' O ' ' CG ' ' B' ' 23' ' ' HIS . 0.2 OUTLIER -129.77 103.7 6.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.146 . . . . 0.0 109.594 179.974 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 70.9 t80 -109.61 114.62 28.39 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.511 1.132 . . . . 0.0 110.975 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 17.9 m -132.69 141.2 45.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.493 1.121 . . . . 0.0 109.296 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.507 HD23 ' HA ' ' B' ' 26' ' ' LEU . 5.4 mt -127.96 61.84 1.42 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.554 1.159 . . . . 0.0 109.295 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -75.52 -32.9 53.87 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.525 1.141 . . . . 0.0 110.97 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 29' ' ' TYR . . . . . 0.759 ' CD2' HD12 ' A' ' 33' ' ' ILE . 14.0 m-85 -81.67 114.34 20.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 0.767 . . . . 0.0 111.001 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 35.3 ttmt -127.11 117.34 22.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.14 . . . . 0.0 109.328 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 37.6 t -132.67 131.39 41.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 108.312 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -129.17 122.39 29.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 110.296 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 33' ' ' ILE . . . . . 0.552 HD13 ' CE2' ' A' ' 29' ' ' TYR . 41.6 mt -124.92 141.39 45.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.145 . . . . 0.0 109.285 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.458 ' H ' HD13 ' B' ' 34' ' ' LEU . 0.0 OUTLIER -135.8 163.65 29.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 -179.999 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 53.2 p . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.392 -0.225 . . . . 0.0 110.392 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -101.51 133.89 45.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 109.386 179.932 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -126.42 167.08 16.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 7.2 m-20 -111.98 135.53 52.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.148 . . . . 0.0 109.252 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 25.0 m -124.34 74.57 1.32 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.532 1.145 . . . . 0.0 110.419 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -78.89 -52.98 7.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.451 1.094 . . . . 0.0 109.258 -179.933 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 29.0 m -90.21 133.93 30.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 9.3 pm0 -125.43 158.38 34.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.57 1.169 . . . . 0.0 110.291 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 3.2 ttmm -107.91 97.08 6.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.322 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 8.4 t-105 -107.96 116.04 31.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 108.006 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.48 ' CD2' HG23 ' A' ' 25' ' ' VAL . 0.4 OUTLIER -114.12 129.25 56.62 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 0.0 109.642 179.958 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 8.4 t80 -132.11 100.53 5.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 111.046 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.48 HG23 ' CD2' ' A' ' 23' ' ' HIS . 75.0 t -129.65 84.02 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 0.0 109.306 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.784 ' C ' HD22 ' A' ' 26' ' ' LEU . 0.0 OUTLIER -120.2 145.11 47.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.315 -179.96 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -164.91 37.91 0.29 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.526 1.141 . . . . 0.0 110.982 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' TYR . . . . . 0.567 ' CG ' HG13 ' B' ' 33' ' ' ILE . 10.2 m-85 -124.01 146.96 48.18 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 0.76 . . . . 0.0 110.979 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 12.7 mttp -111.45 87.87 2.66 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.117 . . . . 0.0 109.326 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 4.6 m -112.45 103.72 11.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.106 . . . . 0.0 108.286 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -114.85 139.42 49.78 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.509 1.131 . . . . 0.0 110.272 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.548 HG12 ' CD2' ' B' ' 29' ' ' TYR . 2.8 mp -120.75 109.59 25.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.537 1.148 . . . . 0.0 109.272 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -116.39 76.09 1.0 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.407 1.067 . . . . 0.0 109.309 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.366 179.917 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.2 m . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.416 -0.216 . . . . 0.0 110.416 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -118.28 124.29 47.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 6.0 mt -115.43 121.89 44.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 0.0 109.275 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 45.4 m-20 -110.24 94.64 5.11 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 4.6 t -125.46 144.14 50.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 110.383 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -80.62 -69.14 0.62 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.43 1.081 . . . . 0.0 109.284 -179.94 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 37.0 t -87.44 156.08 3.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 2.3 pp0? -120.81 162.87 19.05 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.471 1.107 . . . . 0.0 110.32 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -120.5 138.51 53.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.246 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 22' ' ' TRP . . . . . 0.442 ' CE2' ' HB2' ' B' ' 24' ' ' PHE . 2.4 t-105 -122.56 99.11 6.23 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 108.05 -1.093 . . . . 0.0 108.05 179.93 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 23' ' ' HIS . . . . . 0.518 ' O ' ' CG ' ' B' ' 23' ' ' HIS . 11.3 p80 -105.52 96.85 6.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.605 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 24' ' ' PHE . . . . . 0.442 ' HB2' ' CE2' ' B' ' 22' ' ' TRP . 8.4 t80 -112.33 123.62 50.69 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.572 1.17 . . . . 0.0 111.013 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 34.3 m -124.05 134.39 66.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 109.296 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.4 mt -130.33 64.23 1.54 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.426 1.079 . . . . 0.0 109.306 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -79.79 -37.4 22.96 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.497 1.123 . . . . 0.0 110.998 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 29' ' ' TYR . . . . . 0.548 ' CD2' HG12 ' A' ' 33' ' ' ILE . 6.5 m-85 -84.13 112.78 20.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 0.761 . . . . 0.0 111.009 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -125.58 144.44 50.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.306 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 45.0 t -141.19 139.43 33.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.115 . . . . 0.0 108.24 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 29.0 tt0 -132.65 117.39 17.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.326 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 33' ' ' ILE . . . . . 0.567 HG13 ' CG ' ' A' ' 29' ' ' TYR . 0.0 OUTLIER -124.92 125.81 70.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.105 . . . . 0.0 109.34 179.931 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.782 ' C ' HD22 ' B' ' 34' ' ' LEU . 0.0 OUTLIER -118.86 146.02 45.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.546 1.154 . . . . 0.0 109.299 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 0.0 109.273 179.997 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 1.9 t . . . . . 0 N--CA 1.452 -0.364 0 CA-C-O 120.54 0.209 . . . . 0.0 110.467 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -155.16 99.26 2.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.436 1.085 . . . . 0.0 109.337 -179.93 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 60.0 tp -134.24 62.05 1.66 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 109.339 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 13.3 p30 -146.04 134.85 22.4 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.512 1.133 . . . . 0.0 109.276 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.5 t -134.69 58.65 1.76 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.492 1.12 . . . . 0.0 110.414 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' DPR . . . . . 0.4 ' O ' ' C ' ' A' ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 17' ' ' DPR . . . -39.39 -69.08 0.14 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 26.8 m -126.28 171.81 14.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.321 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 17.6 pt20 -123.87 80.27 1.79 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 110.313 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 10.8 ttpp -107.76 151.48 25.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -128.46 122.9 32.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 108.004 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 26.5 t60 -99.78 116.31 31.57 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.604 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.667 ' CE1' HD23 ' A' ' 26' ' ' LEU . 23.7 t80 -117.79 102.89 9.47 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.43 1.081 . . . . 0.0 110.99 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.627 HG12 ' HB2' ' A' ' 30' ' ' LYS . 33.4 m -129.36 121.76 54.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.532 1.145 . . . . 0.0 109.307 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.667 HD23 ' CE1' ' A' ' 24' ' ' PHE . 1.2 pp -162.15 156.34 21.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 109.339 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' DPR . . . . . 0.41 ' HD2' ' HB2' ' A' ' 26' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 178.28 -40.0 0.09 OUTLIER Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.459 1.099 . . . . 0.0 111.002 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 29' ' ' TYR . . . . . 0.666 ' CE2' HG21 ' B' ' 33' ' ' ILE . 13.1 m-85 -78.92 133.94 36.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.413 0.714 . . . . 0.0 110.974 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.627 ' HB2' HG12 ' A' ' 25' ' ' VAL . 9.0 pttt -116.46 117.16 29.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.555 1.159 . . . . 0.0 109.362 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 39.7 m -114.15 124.05 51.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 108.262 -179.93 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 12.2 pt-20 -118.03 114.24 22.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.152 . . . . 0.0 110.307 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.676 HG21 ' CE1' ' B' ' 29' ' ' TYR . 3.6 mt -118.19 147.4 21.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.12 . . . . 0.0 109.363 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -106.76 145.85 31.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.276 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.258 179.966 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 35.0 m . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.405 -0.221 . . . . 0.0 110.405 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -120.52 86.19 2.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.232 -179.928 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 14' ' ' LEU . . . . . 0.666 HD22 ' N ' ' B' ' 15' ' ' ASN . 0.0 OUTLIER -122.57 167.28 13.58 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 0.0 109.318 179.949 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 15' ' ' ASN . . . . . 0.666 ' N ' HD22 ' B' ' 14' ' ' LEU . 39.0 p30 -143.74 160.16 41.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.414 1.071 . . . . 0.0 109.314 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 71.8 p -135.25 60.52 1.69 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 110.415 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -44.13 -90.08 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 0.0 109.383 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 19' ' ' VAL . . . . . 0.536 HG22 ' H ' ' B' ' 20' ' ' GLN . 7.2 p -147.18 171.42 3.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.308 179.922 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 20' ' ' GLN . . . . . 0.536 ' H ' HG22 ' B' ' 19' ' ' VAL . 13.5 tt0 -108.59 120.42 42.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.435 1.084 . . . . 0.0 110.266 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -126.61 141.23 51.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.257 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 22' ' ' TRP . . . . . 0.734 ' HD1' HG22 ' B' ' 33' ' ' ILE . 0.0 OUTLIER -117.64 106.96 13.65 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.503 1.127 . . . . 0.0 107.966 180.0 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 10.2 t-80 -115.31 94.12 4.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.572 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 24' ' ' PHE . . . . . 0.491 ' CB ' ' CZ2' ' B' ' 22' ' ' TRP . 15.2 t80 -116.09 134.05 55.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.582 1.176 . . . . 0.0 110.982 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 25' ' ' VAL . . . . . 0.45 HG12 ' HB2' ' B' ' 30' ' ' LYS . 12.5 m -124.28 146.69 29.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.533 1.146 . . . . 0.0 109.293 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -135.35 62.46 1.64 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.125 . . . . 0.0 109.317 179.951 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -84.02 -48.21 5.24 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.494 1.121 . . . . 0.0 110.959 -179.911 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 29' ' ' TYR . . . . . 0.676 ' CE1' HG21 ' A' ' 33' ' ' ILE . 2.9 m-85 -81.33 100.0 8.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 0.765 . . . . 0.0 110.985 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 30' ' ' LYS . . . . . 0.45 ' HB2' HG12 ' B' ' 25' ' ' VAL . 0.2 OUTLIER -128.85 136.72 50.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.143 . . . . 0.0 109.338 179.928 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 15.5 t -132.58 131.68 41.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.534 1.146 . . . . 0.0 108.318 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 13.5 pt-20 -121.23 125.62 47.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 110.32 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 33' ' ' ILE . . . . . 0.734 HG22 ' HD1' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -127.07 117.54 47.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.557 1.161 . . . . 0.0 109.289 -179.952 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.472 ' N ' HD13 ' B' ' 33' ' ' ILE . 0.8 OUTLIER -106.09 148.89 27.28 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.116 . . . . 0.0 109.249 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 -179.966 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 21.1 m . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.413 -0.218 . . . . 0.0 110.413 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -145.24 137.3 25.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.597 HD12 ' O ' ' A' ' 14' ' ' LEU . 1.8 pp -150.88 82.38 1.33 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 109.334 -179.933 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ASN . . . . . 0.401 ' CA ' ' HE3' ' A' ' 21' ' ' LYS . 0.9 OUTLIER -49.59 127.26 15.24 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 -179.945 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 20.2 m -123.03 86.65 2.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.13 . . . . 0.0 110.376 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -104.81 31.58 4.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.271 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 70.7 t -116.36 132.01 67.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.328 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -110.14 138.75 46.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.572 1.17 . . . . 0.0 110.259 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.842 ' HZ2' ' H ' ' A' ' 21' ' ' LYS . 0.0 OUTLIER -133.81 -177.34 4.51 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.53 1.144 . . . . 0.0 109.274 179.953 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.517 ' CE2' ' HB2' ' A' ' 24' ' ' PHE . 4.9 t-105 167.61 130.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 108.01 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -127.06 113.1 15.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.424 1.078 . . . . 0.0 109.603 -179.931 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.669 ' CZ ' HD23 ' A' ' 26' ' ' LEU . 72.4 t80 -132.8 97.06 3.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.565 1.166 . . . . 0.0 110.968 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 35.0 m -102.31 122.11 54.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.137 . . . . 0.0 109.311 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.669 HD23 ' CZ ' ' A' ' 24' ' ' PHE . 0.6 OUTLIER -126.2 60.52 1.3 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.271 179.969 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -78.55 -13.88 82.72 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.568 1.168 . . . . 0.0 111.055 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 29' ' ' TYR . . . . . 0.702 ' CE1' HG21 ' B' ' 33' ' ' ILE . 0.2 OUTLIER -97.07 95.22 7.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 0.742 . . . . 0.0 110.997 179.993 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 3.0 ttmm -106.25 127.32 53.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.391 1.057 . . . . 0.0 109.296 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 2.3 t -137.11 119.5 15.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 108.326 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -129.11 126.01 38.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.26 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.707 HD12 ' CD2' ' B' ' 29' ' ' TYR . 5.8 mm -100.58 121.2 51.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -117.15 153.98 31.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.145 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.582 1.176 . . . . 0.0 109.339 179.958 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 50.8 p . . . . . 0 N--CA 1.452 -0.374 0 N-CA-C 110.389 -0.226 . . . . 0.0 110.389 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' B' B ' 13' ' ' ALA . . . . . 0.55 ' HB2' ' CZ3' ' B' ' 22' ' ' TRP . . . -123.97 100.89 6.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 0.0 109.28 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -132.26 168.99 17.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.308 179.922 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -91.92 109.47 20.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 109.305 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 23.4 m -113.77 84.2 1.99 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 1.12 . . . . 0.0 110.363 -179.927 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -92.2 -22.56 19.75 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.596 1.185 . . . . 0.0 109.298 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 92.7 t -99.27 113.89 35.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -88.06 138.49 31.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.58 1.175 . . . . 0.0 110.269 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.6 pttt -102.81 142.25 34.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 109.34 179.937 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 22' ' ' TRP . . . . . 0.55 ' CZ3' ' HB2' ' B' ' 13' ' ' ALA . 0.0 OUTLIER -130.01 73.53 1.53 Allowed 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 107.969 -1.123 . . . . 0.0 107.969 -179.955 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 23' ' ' HIS . . . . . 0.438 ' CD2' ' OE2' ' B' ' 32' ' ' GLU . 31.3 m80 -95.85 97.04 9.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.597 1.186 . . . . 0.0 109.575 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 24' ' ' PHE . . . . . 0.627 ' CE1' HD23 ' B' ' 26' ' ' LEU . 68.3 t80 -113.48 90.17 3.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 0.0 110.989 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 25' ' ' VAL . . . . . 0.492 HG23 ' O ' ' B' ' 25' ' ' VAL . 29.6 m -127.47 76.27 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.435 1.085 . . . . 0.0 109.274 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.627 HD23 ' CE1' ' B' ' 24' ' ' PHE . 1.0 OUTLIER -114.88 141.19 48.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.428 1.08 . . . . 0.0 109.342 179.949 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -146.44 30.58 1.57 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.559 1.162 . . . . 0.0 111.046 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 29' ' ' TYR . . . . . 0.707 ' CD2' HD12 ' A' ' 33' ' ' ILE . 9.8 m-85 -107.37 151.21 25.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.557 0.798 . . . . 0.0 110.983 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -128.88 89.55 2.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.452 1.095 . . . . 0.0 109.364 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -121.53 118.84 30.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.437 1.086 . . . . 0.0 108.319 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 32' ' ' GLU . . . . . 0.438 ' OE2' ' CD2' ' B' ' 23' ' ' HIS . 4.2 mt-10 -125.69 114.14 18.27 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.577 1.173 . . . . 0.0 110.276 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 33' ' ' ILE . . . . . 0.702 HG21 ' CE1' ' A' ' 29' ' ' TYR . 5.3 mt -124.39 142.71 40.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -121.34 134.12 55.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.582 1.176 . . . . 0.0 109.236 -179.996 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.641 ' O ' HG23 ' A' ' 12' ' ' THR . 9.3 t . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.388 -0.227 . . . . 0.0 110.388 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.482 ' HB2' ' O ' ' A' ' 12' ' ' THR . . . 176.16 75.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.343 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 5.1 mp -96.73 116.14 28.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ASN . . . . . 0.408 ' CG ' ' O ' ' A' ' 15' ' ' ASN . 5.4 p30 -126.5 116.03 20.47 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.43 1.081 . . . . 0.0 109.323 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' THR . . . . . 0.966 ' O ' HG12 ' A' ' 19' ' ' VAL . 24.0 m -115.49 95.89 5.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.451 1.094 . . . . 0.0 110.437 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' DPR . . . . . 0.437 ' HD2' ' HA ' ' A' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -124.19 32.05 5.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 109.271 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.966 HG12 ' O ' ' A' ' 16' ' ' THR . 7.9 p -127.92 123.62 61.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -115.83 122.98 47.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.138 . . . . 0.0 110.279 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 8.7 ptpt -115.89 59.88 0.72 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.553 ' CZ3' ' HB2' ' A' ' 24' ' ' PHE . 4.8 p-90 -95.09 130.31 41.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 108.042 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 2.5 t-80 -105.85 112.56 25.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 109.623 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.553 ' HB2' ' CZ3' ' A' ' 22' ' ' TRP . 84.5 t80 -132.89 109.73 9.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.104 . . . . 0.0 111.029 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.55 HG12 ' HA ' ' A' ' 30' ' ' LYS . 10.8 m -117.48 120.16 63.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 109.298 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.704 HD23 ' HD2' ' A' ' 27' ' ' DPR . 0.3 OUTLIER -107.69 119.99 40.99 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.485 1.115 . . . . 0.0 109.273 -179.974 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 27' ' ' DPR . . . . . 0.704 ' HD2' HD23 ' A' ' 26' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -140.88 41.64 1.25 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.56 1.163 . . . . 0.0 111.055 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' TYR . . . . . 0.838 ' CD2' HD12 ' B' ' 33' ' ' ILE . 6.7 m-85 -124.5 122.61 38.1 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 0.76 . . . . 0.0 111.03 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.55 ' HA ' HG12 ' A' ' 25' ' ' VAL . 0.0 OUTLIER -107.37 102.16 11.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.218 -179.953 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 8.6 t -130.59 98.81 4.77 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 108.353 179.913 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' GLU . . . . . 0.4 ' O ' ' HG2' ' A' ' 32' ' ' GLU . 17.4 pm0 -118.79 142.96 47.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.135 . . . . 0.0 110.262 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.717 HG23 ' CE1' ' B' ' 29' ' ' TYR . 40.8 mm -106.85 111.3 35.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.552 1.157 . . . . 0.0 109.315 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 15.1 mt -120.83 66.17 0.85 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.275 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.704 ' O ' HG23 ' A' ' 19' ' ' VAL . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.275 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 12.4 m . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.386 -0.227 . . . . 0.0 110.386 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -117.51 137.26 52.67 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.122 . . . . 0.0 109.29 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 49.3 tp -117.18 127.25 53.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.339 179.934 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 15.5 t30 -120.99 96.99 5.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 109.334 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 16' ' ' THR . . . . . 0.427 ' O ' HG23 ' B' ' 16' ' ' THR . 1.8 t -116.03 94.87 4.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 110.438 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -100.4 31.47 3.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 109.328 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 53.8 t -120.2 103.68 14.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 109.271 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 26.9 mt-30 -118.64 106.52 12.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.32 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 52.2 mttt -119.13 77.58 1.21 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 12.3 p-90 -116.13 136.56 52.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.562 1.164 . . . . 0.0 108.028 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 21.8 t-160 -118.46 134.39 55.11 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.552 1.158 . . . . 0.0 109.573 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 24' ' ' PHE . . . . . 0.427 ' CZ ' HD21 ' B' ' 26' ' ' LEU . 58.8 t80 -120.2 89.25 3.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 111.036 179.911 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 25' ' ' VAL . . . . . 0.551 ' O ' HG13 ' B' ' 25' ' ' VAL . 14.8 p -120.72 66.85 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.296 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.593 ' C ' HD12 ' B' ' 26' ' ' LEU . 1.0 OUTLIER -115.29 150.7 35.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.431 1.082 . . . . 0.0 109.332 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' B' B ' 28' ' ' GLY . . . . . 0.483 ' O ' ' HB2' ' A' ' 35' ' ' ALA . . . -165.39 52.44 0.27 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.516 1.135 . . . . 0.0 110.98 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 29' ' ' TYR . . . . . 0.717 ' CE1' HG23 ' A' ' 33' ' ' ILE . 22.3 m-85 -136.49 141.42 43.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 0.762 . . . . 0.0 111.023 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 5.5 mmtt -119.7 75.99 1.11 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.561 1.163 . . . . 0.0 109.251 -179.937 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 39.3 t -118.69 110.21 17.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.567 1.167 . . . . 0.0 108.344 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 9.9 tt0 -119.52 142.21 48.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.424 1.078 . . . . 0.0 110.302 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 33' ' ' ILE . . . . . 0.838 HD12 ' CD2' ' A' ' 29' ' ' TYR . 42.5 mm -118.45 130.54 73.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.289 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -119.78 77.71 1.26 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 109.248 -179.94 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.152 . . . . 0.0 109.333 179.977 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.664 ' O ' HG23 ' A' ' 12' ' ' THR . 12.3 t . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.373 -0.232 . . . . 0.0 110.373 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -157.2 128.24 6.74 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.517 1.135 . . . . 0.0 109.314 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -117.95 101.62 8.42 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.306 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -71.7 127.26 32.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.48 1.112 . . . . 0.0 109.296 -179.941 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 23.7 m -134.18 80.27 1.85 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 110.465 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -56.52 -52.78 63.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 109.317 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 16.4 m -79.48 156.93 4.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 5.6 pt20 -108.68 147.1 32.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 110.339 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 6.7 ttpt -144.1 120.8 11.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.562 1.164 . . . . 0.0 109.242 -179.932 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.468 ' CH2' ' O ' ' A' ' 23' ' ' HIS . 7.2 t-105 -93.16 130.41 38.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 108.05 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.468 ' O ' ' CH2' ' A' ' 22' ' ' TRP . 0.9 OUTLIER -96.57 125.67 41.21 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.546 1.154 . . . . 0.0 109.561 -179.924 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 22.6 t80 -116.85 84.05 2.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 111.041 179.928 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.405 HG23 ' O ' ' A' ' 25' ' ' VAL . 21.3 m -103.25 109.86 28.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.454 1.096 . . . . 0.0 109.294 -179.94 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.608 ' C ' HD22 ' A' ' 26' ' ' LEU . 0.0 OUTLIER -149.19 146.36 27.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.447 1.092 . . . . 0.0 109.296 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -152.74 33.93 0.81 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.469 1.106 . . . . 0.0 111.008 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 29' ' ' TYR . . . . . 0.435 ' CG ' HG12 ' B' ' 33' ' ' ILE . 6.4 m-85 -132.79 156.89 46.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.444 0.732 . . . . 0.0 111.002 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 4.5 tttp -117.83 106.24 12.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 109.287 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 9.2 t -115.76 149.04 39.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 108.299 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 32.2 mt-10 -137.92 144.72 41.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.259 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 6.9 mt -124.84 128.17 73.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 109.3 -179.947 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 30.9 mt -108.65 161.65 14.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 109.297 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.327 -179.946 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 13.8 m . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 110.46 -0.2 . . . . 0.0 110.46 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -123.29 111.55 16.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.53 1.144 . . . . 0.0 109.282 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 1.4 tt -132.07 117.75 18.76 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.552 1.157 . . . . 0.0 109.33 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -115.21 81.41 1.57 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.538 1.149 . . . . 0.0 109.329 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 16' ' ' THR . . . . . 0.618 ' O ' HG12 ' B' ' 19' ' ' VAL . 1.2 m -124.47 140.83 52.58 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.529 1.143 . . . . 0.0 110.409 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 17' ' ' DPR . . . . . 0.524 ' HD2' HG23 ' B' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -126.94 21.51 6.86 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.43 1.081 . . . . 0.0 109.354 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 19' ' ' VAL . . . . . 0.618 HG12 ' O ' ' B' ' 16' ' ' THR . 10.0 p -105.38 152.77 7.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.601 1.188 . . . . 0.0 109.274 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -133.29 114.43 13.76 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.528 1.142 . . . . 0.0 110.227 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -127.88 80.24 1.95 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.618 1.199 . . . . 0.0 109.307 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 16.7 t-105 -112.88 146.66 38.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 108.009 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 22.6 p80 -112.35 132.36 55.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.584 1.177 . . . . 0.0 109.557 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 24' ' ' PHE . . . . . 0.647 ' CE1' HD21 ' B' ' 26' ' ' LEU . 50.9 t80 -119.48 96.22 5.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.985 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 2.1 t -130.99 68.1 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.647 HD21 ' CE1' ' B' ' 24' ' ' PHE . 4.5 pp -118.52 150.25 39.94 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.245 -179.933 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -146.21 23.64 1.73 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.531 1.145 . . . . 0.0 111.009 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 4.4 m-30 -114.7 156.15 25.31 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 0.745 . . . . 0.0 110.992 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 13.5 mttt -123.39 98.79 6.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.444 1.09 . . . . 0.0 109.317 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 33.6 m -122.35 145.68 48.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.155 . . . . 0.0 108.311 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -144.35 130.37 19.47 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.564 1.165 . . . . 0.0 110.272 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 33' ' ' ILE . . . . . 0.435 HG12 ' CG ' ' A' ' 29' ' ' TYR . 91.8 mt -107.6 97.07 5.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.5 1.125 . . . . 0.0 109.337 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.407 HD23 ' HA ' ' B' ' 34' ' ' LEU . 5.1 mt -126.52 118.15 24.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.28 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 109.267 179.996 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.41 HG22 HD23 ' A' ' 14' ' ' LEU . 88.2 m . . . . . 0 N--CA 1.452 -0.337 0 CA-C-O 120.544 0.211 . . . . 0.0 110.454 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.406 ' O ' HD22 ' A' ' 14' ' ' LEU . . . -82.22 67.79 8.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.301 -179.924 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.41 HD23 HG22 ' A' ' 12' ' ' THR . 1.2 mm? -126.8 166.55 17.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 0.0 109.348 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 44.5 t-20 -104.59 103.6 13.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.456 1.097 . . . . 0.0 109.328 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -137.79 129.71 28.68 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.422 1.076 . . . . 0.0 110.362 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -58.81 -58.62 7.79 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 27.8 m -80.72 152.0 4.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.344 179.945 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -117.83 161.56 19.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.418 1.074 . . . . 0.0 110.306 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.5 138.71 53.69 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.459 1.1 . . . . 0.0 109.307 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 63.9 m95 -121.55 73.94 1.09 Allowed 'General case' 0 C--N 1.326 -0.444 0 N-CA-C 108.039 -1.097 . . . . 0.0 108.039 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 4.2 t-160 -103.43 98.28 8.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.608 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.745 ' CE2' HD12 ' A' ' 26' ' ' LEU . 72.4 t80 -119.14 110.46 17.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.559 1.162 . . . . 0.0 110.955 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.425 HG12 ' HA ' ' A' ' 30' ' ' LYS . 7.1 m -123.12 104.08 13.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.084 . . . . 0.0 109.31 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.745 HD12 ' CE2' ' A' ' 24' ' ' PHE . 0.0 OUTLIER -125.48 136.75 53.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.339 179.96 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -144.18 26.14 2.03 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.439 1.087 . . . . 0.0 111.0 -179.931 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' TYR . . . . . 0.581 ' CD2' HD12 ' B' ' 33' ' ' ILE . 7.1 m-85 -103.41 158.59 16.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.57 0.806 . . . . 0.0 111.007 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.425 ' HA ' HG12 ' A' ' 25' ' ' VAL . 0.1 OUTLIER -135.41 99.86 4.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.275 -179.951 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -108.15 132.75 53.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.428 1.08 . . . . 0.0 108.309 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' GLU . . . . . 0.717 ' OE2' ' CG ' ' A' ' 32' ' ' GLU . . . -133.18 107.84 8.43 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 110.239 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 47.1 mt -123.3 97.52 4.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 109.304 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.593 HD13 ' N ' ' A' ' 35' ' ' ALA . 1.6 tm? -106.02 121.53 44.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.147 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.593 ' N ' HD13 ' A' ' 34' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.402 1.064 . . . . 0.0 109.317 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 11.3 t . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.348 -0.242 . . . . 0.0 110.348 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -106.34 99.16 8.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 109.34 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -117.5 135.15 54.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.573 1.171 . . . . 0.0 109.335 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 18.3 p-10 -102.32 128.17 49.0 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.544 1.153 . . . . 0.0 109.253 -179.935 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 16' ' ' THR . . . . . 0.592 ' O ' HG23 ' B' ' 16' ' ' THR . 6.5 t -117.38 91.14 3.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 110.291 -179.933 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 17' ' ' DPR . . . . . 0.412 ' HD2' ' HA ' ' B' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -103.12 26.15 8.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.602 1.189 . . . . 0.0 109.269 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 79.5 t -116.88 122.85 70.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 109.333 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 20' ' ' GLN . . . . . 0.64 ' CG ' ' HB3' ' B' ' 35' ' ' ALA . 0.3 OUTLIER -115.02 123.03 48.02 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.131 . . . . 0.0 110.314 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 4.3 mttp -125.58 119.43 28.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.139 . . . . 0.0 109.336 179.943 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 12.7 m95 -117.86 122.45 43.37 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 107.962 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -115.88 121.98 43.99 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.083 . . . . 0.0 109.583 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 16.5 t80 -122.05 96.81 5.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.471 1.107 . . . . 0.0 110.99 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 25' ' ' VAL . . . . . 0.5 HG12 ' HD3' ' B' ' 27' ' ' DPR . 16.6 t -104.53 132.27 51.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 109.294 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 12.0 mt -125.16 75.27 1.44 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.327 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 27' ' ' DPR . . . . . 0.5 ' HD3' HG12 ' B' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -95.11 -32.42 7.09 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.503 1.127 . . . . 0.0 111.009 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 2.1 m-85 -66.58 112.88 4.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 0.785 . . . . 0.0 111.008 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 11.6 ttmt -112.35 92.23 3.95 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.123 . . . . 0.0 109.278 -179.936 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 8.7 t -118.25 123.76 46.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 108.27 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 1.3 pm0 -116.85 136.15 53.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 110.279 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 33' ' ' ILE . . . . . 0.581 HD12 ' CD2' ' A' ' 29' ' ' TYR . 6.1 mm -109.78 128.19 66.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.428 1.08 . . . . 0.0 109.312 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 6.8 tt -115.92 141.58 47.91 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.429 1.081 . . . . 0.0 109.255 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 35' ' ' ALA . . . . . 0.64 ' HB3' ' CG ' ' B' ' 20' ' ' GLN . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.295 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.503 HG22 ' O ' ' A' ' 12' ' ' THR . 20.1 m . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.371 -0.233 . . . . 0.0 110.371 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -169.06 166.67 10.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.559 1.162 . . . . 0.0 109.285 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -143.68 68.7 1.28 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.589 1.181 . . . . 0.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.6 p30 -108.36 123.61 49.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' THR . . . . . 0.58 ' O ' HG12 ' A' ' 19' ' ' VAL . 25.3 p -132.86 146.22 51.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.397 1.06 . . . . 0.0 110.434 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -137.11 27.8 2.88 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.33 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.58 HG12 ' O ' ' A' ' 16' ' ' THR . 2.9 p -106.93 170.02 2.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.502 1.126 . . . . 0.0 109.327 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.452 ' H ' HG22 ' A' ' 19' ' ' VAL . 0.1 OUTLIER -149.35 72.65 1.16 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.549 ' NZ ' ' HB3' ' A' ' 35' ' ' ALA . 2.1 mmtp -129.46 142.75 50.71 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.557 1.161 . . . . 0.0 109.275 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -108.47 156.42 19.49 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.999 -1.111 . . . . 0.0 107.999 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.466 ' O ' ' CD2' ' A' ' 23' ' ' HIS . 1.0 OUTLIER -129.43 109.79 11.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.658 179.912 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 62.4 t80 -116.97 136.01 53.26 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.473 1.108 . . . . 0.0 110.996 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.539 HG13 ' HB2' ' A' ' 30' ' ' LYS . 4.1 t -120.53 142.65 35.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.458 1.099 . . . . 0.0 109.292 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -129.1 74.5 1.59 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.286 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -95.59 -31.61 7.37 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.413 1.07 . . . . 0.0 110.974 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' TYR . . . . . 0.609 ' CD2' HD12 ' B' ' 33' ' ' ILE . 6.3 m-85 -83.01 120.37 25.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.481 0.754 . . . . 0.0 111.028 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.539 ' HB2' HG13 ' A' ' 25' ' ' VAL . 0.6 OUTLIER -119.74 135.46 54.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.453 1.096 . . . . 0.0 109.319 179.983 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -127.63 125.71 40.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 108.319 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -127.24 133.1 50.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.103 . . . . 0.0 110.324 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.579 HD13 ' CE2' ' B' ' 29' ' ' TYR . 81.4 mt -126.43 66.39 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.544 ' HA ' ' CG ' ' A' ' 21' ' ' LYS . 0.2 OUTLIER -103.77 151.67 22.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 179.974 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.549 ' HB3' ' NZ ' ' A' ' 21' ' ' LYS . . . . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.531 1.144 . . . . 0.0 109.288 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 19.0 m . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.341 -0.244 . . . . 0.0 110.341 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' B' B ' 13' ' ' ALA . . . . . 0.503 ' HB2' ' CE3' ' B' ' 22' ' ' TRP . . . -107.71 106.61 17.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.225 -179.953 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -120.63 136.13 54.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.429 1.081 . . . . 0.0 109.286 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 21.9 p-10 -102.73 89.51 3.51 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.427 1.079 . . . . 0.0 109.298 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 5.4 t -118.74 142.88 47.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 110.378 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -75.05 -66.46 0.76 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.412 1.07 . . . . 0.0 109.275 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 32.1 m -90.66 163.57 2.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 109.293 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -104.94 163.65 12.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.347 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.49 97.19 4.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.105 . . . . 0.0 109.317 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 22' ' ' TRP . . . . . 0.503 ' CE3' ' HB2' ' B' ' 13' ' ' ALA . 30.9 t-105 -114.15 118.98 35.54 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 8.4 p-80 -105.43 136.33 45.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.552 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 24' ' ' PHE . . . . . 0.499 ' CE2' HD12 ' B' ' 26' ' ' LEU . 5.3 t80 -131.28 110.33 11.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 111.007 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 25' ' ' VAL . . . . . 0.804 HG12 ' HA ' ' B' ' 30' ' ' LYS . 31.9 m -126.2 93.89 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 0.0 109.33 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.499 HD12 ' CE2' ' B' ' 24' ' ' PHE . 8.4 mt -103.48 130.14 50.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 109.274 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -153.24 41.78 0.67 Allowed Glycine 0 CA--C 1.529 0.919 0 O-C-N 124.52 1.138 . . . . 0.0 111.017 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 29' ' ' TYR . . . . . 0.579 ' CE2' HD13 ' A' ' 33' ' ' ILE . 8.7 m-85 -119.11 147.57 44.02 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.492 0.76 . . . . 0.0 110.952 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 30' ' ' LYS . . . . . 0.804 ' HA ' HG12 ' B' ' 25' ' ' VAL . 4.1 tptt -124.33 83.17 2.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.319 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 6.7 t -109.57 130.03 55.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.148 . . . . 0.0 108.33 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 19.2 tt0 -118.32 137.88 52.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 110.247 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 33' ' ' ILE . . . . . 0.609 HD12 ' CD2' ' A' ' 29' ' ' TYR . 41.0 mm -119.97 111.51 32.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.161 . . . . 0.0 109.299 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -114.05 81.52 1.55 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.285 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.31 179.936 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.523 HG22 ' O ' ' A' ' 12' ' ' THR . 7.0 m . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.439 -0.208 . . . . 0.0 110.439 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -160.0 161.78 34.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.569 1.168 . . . . 0.0 109.327 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -131.54 137.31 48.43 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.474 1.109 . . . . 0.0 109.288 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -110.98 128.07 55.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 1.143 . . . . 0.0 109.317 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' THR . . . . . 0.404 ' O ' HG22 ' A' ' 16' ' ' THR . 28.5 m -124.6 63.43 1.11 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 110.441 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -40.33 -69.32 0.13 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.342 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 24.9 m -75.06 161.09 4.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -126.76 163.09 24.3 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.539 1.149 . . . . 0.0 110.316 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 26.8 tttt -132.58 148.62 52.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.558 1.161 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 35.7 p-90 -124.99 109.19 12.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 107.984 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.522 ' CD2' ' HG2' ' A' ' 32' ' ' GLU . 46.4 t-80 -101.75 106.28 17.27 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.532 1.145 . . . . 0.0 109.612 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.938 ' CZ ' HD21 ' A' ' 26' ' ' LEU . 44.6 t80 -121.08 84.61 2.26 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.476 1.11 . . . . 0.0 110.959 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.754 HG13 ' O ' ' A' ' 25' ' ' VAL . 10.0 p -118.44 75.36 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.318 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.938 HD21 ' CZ ' ' A' ' 24' ' ' PHE . 2.4 pp -125.94 150.56 47.9 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 109.276 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -154.29 38.64 0.68 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.563 1.164 . . . . 0.0 110.986 -179.946 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 29' ' ' TYR . . . . . 0.567 ' CD2' HD12 ' B' ' 33' ' ' ILE . 3.5 m-85 -129.58 105.15 7.87 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 0.751 . . . . 0.0 110.981 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.554 ' HA ' HG23 ' A' ' 25' ' ' VAL . 0.4 OUTLIER -104.11 91.02 3.77 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 43.1 t -133.23 114.42 13.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.427 1.079 . . . . 0.0 108.403 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 32' ' ' GLU . . . . . 0.522 ' HG2' ' CD2' ' A' ' 23' ' ' HIS . 15.5 mt-10 -120.88 120.62 36.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 110.314 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.62 HD12 ' CD2' ' B' ' 29' ' ' TYR . 45.9 mm -119.23 140.34 43.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 109.261 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.2 pp -122.93 147.02 47.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.563 1.164 . . . . 0.0 109.304 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.304 179.967 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 15.0 t . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -111.58 92.69 4.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.449 1.093 . . . . 0.0 109.238 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 9.4 tp -121.57 89.89 3.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.58 1.175 . . . . 0.0 109.265 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 7.0 p-10 -113.91 70.78 0.73 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.15 . . . . 0.0 109.309 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 5.3 t -143.13 143.76 31.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.115 . . . . 0.0 110.421 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -64.49 -55.48 20.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.236 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 12.2 p -68.24 139.2 21.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.604 1.19 . . . . 0.0 109.272 -179.909 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 20' ' ' GLN . . . . . 0.516 ' O ' ' CE ' ' B' ' 21' ' ' LYS . 3.2 tt0 -159.53 85.13 0.77 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.425 1.078 . . . . 0.0 110.321 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 21' ' ' LYS . . . . . 0.536 ' CG ' ' HA ' ' B' ' 34' ' ' LEU . 16.7 mmtt -139.09 164.46 29.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.126 . . . . 0.0 109.34 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -113.81 125.03 53.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 108.097 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 23' ' ' HIS . . . . . 0.429 ' O ' ' CG ' ' B' ' 23' ' ' HIS . 0.8 OUTLIER -123.48 92.6 3.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.623 -179.982 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 24' ' ' PHE . . . . . 0.748 ' CZ ' HD12 ' B' ' 26' ' ' LEU . 11.9 t80 -123.77 106.99 10.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 111.014 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 25' ' ' VAL . . . . . 0.445 ' O ' HG22 ' B' ' 25' ' ' VAL . 5.0 p -124.55 66.12 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.748 HD12 ' CZ ' ' B' ' 24' ' ' PHE . 44.9 mt -112.41 151.9 29.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.391 1.057 . . . . 0.0 109.268 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -153.08 44.78 0.6 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.557 1.16 . . . . 0.0 111.021 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 29' ' ' TYR . . . . . 0.62 ' CD2' HD12 ' A' ' 33' ' ' ILE . 3.4 m-85 -134.61 110.87 9.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 0.759 . . . . 0.0 110.998 -179.946 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 2.1 ttpp -105.49 90.78 3.52 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 179.947 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 15.7 t -125.23 117.64 24.27 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.119 . . . . 0.0 108.247 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -125.54 100.43 6.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.426 1.079 . . . . 0.0 110.317 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 33' ' ' ILE . . . . . 0.567 HD12 ' CD2' ' A' ' 29' ' ' TYR . 21.9 mm -106.47 73.6 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 109.253 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.536 ' HA ' ' CG ' ' B' ' 21' ' ' LYS . 0.2 OUTLIER -111.43 153.36 26.21 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.577 1.173 . . . . 0.0 109.317 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 35' ' ' ALA . . . . . 0.459 ' HB3' ' HE3' ' B' ' 21' ' ' LYS . . . . . . . . 0 C--N 1.324 -0.535 0 O-C-N 124.562 1.164 . . . . 0.0 109.321 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 5.8 p . . . . . 0 N--CA 1.452 -0.35 0 CA-C-O 120.578 0.228 . . . . 0.0 110.413 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.935 ' HB2' ' HB3' ' A' ' 22' ' ' TRP . . . -105.5 164.5 11.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.417 1.073 . . . . 0.0 109.325 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 4.1 pp -101.64 133.26 46.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.406 1.066 . . . . 0.0 109.305 179.948 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.1 p30 -106.66 92.72 4.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.32 179.945 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 30.2 p -123.84 142.76 50.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 110.34 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -165.32 30.25 0.06 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.547 1.154 . . . . 0.0 109.285 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 3.2 m -133.06 142.42 42.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 8.2 tm0? -143.47 93.33 2.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 110.308 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.579 ' O ' ' HB1' ' A' ' 13' ' ' ALA . 0.1 OUTLIER -133.5 153.74 51.39 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.423 1.077 . . . . 0.0 109.335 -179.973 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.935 ' HB3' ' HB2' ' A' ' 13' ' ' ALA . 8.8 p-90 -123.8 124.78 43.43 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 108.056 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 2.2 t-80 -116.76 102.7 9.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.611 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.786 ' CE2' HD11 ' A' ' 26' ' ' LEU . 10.3 t80 -122.82 107.97 12.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 110.966 -179.929 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.617 HG22 ' HD3' ' A' ' 27' ' ' DPR . 6.9 p -112.99 136.96 47.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.267 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.786 HD11 ' CE2' ' A' ' 24' ' ' PHE . 2.0 mp -126.38 77.9 1.73 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.437 1.086 . . . . 0.0 109.293 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 27' ' ' DPR . . . . . 0.617 ' HD3' HG22 ' A' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -101.35 -24.36 8.94 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.481 1.113 . . . . 0.0 110.971 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' TYR . . . . . 0.568 ' CD1' HG12 ' B' ' 33' ' ' ILE . 3.3 m-85 -76.96 102.24 6.33 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.46 0.741 . . . . 0.0 111.002 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 12.2 ttmt -114.53 112.39 22.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.446 1.091 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -127.62 96.17 4.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 108.349 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -113.33 125.36 54.19 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.546 1.154 . . . . 0.0 110.24 -179.945 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 2.7 mp -130.28 122.76 54.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 109.271 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -114.43 139.92 49.12 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 109.281 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.258 179.97 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 28.1 p . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.418 -0.216 . . . . 0.0 110.418 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -125.85 122.64 36.7 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.459 1.099 . . . . 0.0 109.257 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 1.2 mm? -108.68 139.79 42.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.43 1.081 . . . . 0.0 109.226 -179.944 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 25.0 p-10 -99.54 136.05 40.04 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.271 179.94 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 16' ' ' THR . . . . . 0.716 HG23 ' O ' ' B' ' 16' ' ' THR . 15.3 t -136.29 70.63 1.42 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 110.485 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -44.2 -63.25 0.91 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.092 . . . . 0.0 109.238 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 7.4 m -74.64 162.11 4.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.265 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 43.9 mt-30 -124.2 147.12 48.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.163 . . . . 0.0 110.273 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 28.0 pttt -134.74 130.9 36.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 2.7 p90 -126.37 92.8 3.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 108.016 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 31.1 p-80 -106.91 129.48 54.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.449 1.093 . . . . 0.0 109.561 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 56.9 t80 -125.54 100.31 6.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 110.925 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 20.8 m -101.11 138.25 25.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 109.366 179.905 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 7.6 mt -125.41 60.25 1.24 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.608 1.192 . . . . 0.0 109.284 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -72.25 -35.16 60.56 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.489 1.118 . . . . 0.0 111.0 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 4.6 m-85 -77.37 109.3 11.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 0.776 . . . . 0.0 111.013 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 1.6 mttm -111.7 91.02 3.5 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.565 1.165 . . . . 0.0 109.369 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -114.02 101.54 9.34 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 108.267 -179.922 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -126.37 136.04 52.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 110.245 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 33' ' ' ILE . . . . . 0.568 HG12 ' CD1' ' A' ' 29' ' ' TYR . 3.3 mp -133.18 148.91 31.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.098 . . . . 0.0 109.362 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -118.87 128.0 54.03 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.539 1.149 . . . . 0.0 109.354 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.408 1.068 . . . . 0.0 109.255 -179.917 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 49.6 p . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.394 -0.225 . . . . 0.0 110.394 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -143.45 64.98 1.33 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 0.0 109.294 -179.938 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.414 ' O ' HG13 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -146.06 67.04 1.19 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.544 1.153 . . . . 0.0 109.278 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 19.0 p-10 -123.0 105.12 9.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.367 179.931 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' THR . . . . . 0.572 ' O ' HG23 ' A' ' 16' ' ' THR . 9.7 t -135.35 64.95 1.57 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 0.0 110.416 -179.942 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 17' ' ' DPR . . . . . 0.432 ' O ' ' C ' ' A' ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.432 ' C ' ' O ' ' A' ' 17' ' ' DPR . . . -37.58 -62.96 0.49 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 109.31 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.414 HG13 ' O ' ' A' ' 14' ' ' LEU . 13.3 p -111.04 150.89 13.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.544 1.153 . . . . 0.0 109.279 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -134.97 77.57 1.69 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.455 1.097 . . . . 0.0 110.346 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.408 ' HG3' ' O ' ' A' ' 21' ' ' LYS . 14.5 ptmt -113.56 76.12 0.96 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.458 1.099 . . . . 0.0 109.258 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.65 ' CD1' ' O ' ' A' ' 22' ' ' TRP . 0.1 OUTLIER -132.83 72.29 1.49 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.137 . . . . 0.0 107.979 -179.938 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.584 ' HB2' ' HA ' ' A' ' 32' ' ' GLU . 0.2 OUTLIER -98.37 175.39 6.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 0.0 109.623 179.972 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.543 ' CZ ' ' HB2' ' A' ' 26' ' ' LEU . 2.8 t80 -134.29 119.76 19.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 110.973 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 6.2 p -100.64 150.47 5.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.543 ' HB2' ' CZ ' ' A' ' 24' ' ' PHE . 1.2 tm? -161.23 79.92 0.6 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.133 . . . . 0.0 109.348 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -80.22 -37.1 22.42 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.464 1.103 . . . . 0.0 111.02 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 6.2 m-85 -75.2 102.08 4.85 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 0.765 . . . . 0.0 110.988 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.416 ' O ' ' SG ' ' B' ' 31' ' ' CYS . 1.3 ptpt -129.1 137.81 51.46 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.095 . . . . 0.0 109.295 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -132.26 93.93 3.36 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.453 1.096 . . . . 0.0 108.392 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 32' ' ' GLU . . . . . 0.584 ' HA ' ' HB2' ' A' ' 23' ' ' HIS . 4.2 pm0 -89.15 150.99 22.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 110.321 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.431 ' O ' HG22 ' A' ' 33' ' ' ILE . 97.0 mt -135.86 78.45 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.503 1.127 . . . . 0.0 109.313 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.448 ' HG ' ' N ' ' A' ' 35' ' ' ALA . 0.2 OUTLIER -110.56 146.68 35.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.42 1.075 . . . . 0.0 109.317 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.448 ' N ' ' HG ' ' A' ' 34' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.28 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.2 t . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.41 -0.218 . . . . 0.0 110.41 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -116.74 144.76 44.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.384 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -113.93 108.15 16.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.429 1.081 . . . . 0.0 109.342 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -123.9 91.06 3.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.562 1.164 . . . . 0.0 109.284 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 16' ' ' THR . . . . . 0.616 ' O ' HG22 ' B' ' 19' ' ' VAL . 60.4 p -124.75 138.45 54.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 110.379 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -176.8 35.98 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 0.0 109.264 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 19' ' ' VAL . . . . . 0.616 HG22 ' O ' ' B' ' 16' ' ' THR . 30.4 m -119.84 130.62 73.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 109.294 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 18.5 tt0 -123.76 102.4 7.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.167 . . . . 0.0 110.311 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 21' ' ' LYS . . . . . 0.412 ' HG3' ' O ' ' B' ' 21' ' ' LYS . 0.4 OUTLIER -127.84 100.2 5.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 22' ' ' TRP . . . . . 0.608 ' CZ2' ' CD1' ' B' ' 24' ' ' PHE . 0.1 OUTLIER -122.31 122.33 38.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 108.036 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 3.3 p-80 -114.49 123.84 50.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 109.659 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 24' ' ' PHE . . . . . 0.624 ' CE2' HD12 ' B' ' 26' ' ' LEU . 0.8 OUTLIER -128.89 118.43 22.66 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 110.98 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 25' ' ' VAL . . . . . 0.415 HG13 ' O ' ' B' ' 29' ' ' TYR . 40.1 t -123.74 92.05 2.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.624 HD12 ' CE2' ' B' ' 24' ' ' PHE . 13.2 mt -110.48 144.12 39.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.443 1.089 . . . . 0.0 109.313 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -147.74 41.99 0.9 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.534 1.146 . . . . 0.0 110.934 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 29' ' ' TYR . . . . . 0.417 ' CD1' HG23 ' A' ' 33' ' ' ILE . 13.2 m-85 -130.79 154.28 48.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 0.772 . . . . 0.0 110.97 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 1.5 mtmp? -122.65 103.99 9.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.122 . . . . 0.0 109.352 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 31' ' ' CYS . . . . . 0.416 ' SG ' ' O ' ' A' ' 30' ' ' LYS . 4.7 t -119.71 128.92 54.24 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.448 1.092 . . . . 0.0 108.299 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -133.38 114.08 13.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.46 1.1 . . . . 0.0 110.243 -179.913 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 15.1 mt -107.24 108.08 24.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.419 1.074 . . . . 0.0 109.335 179.951 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.4 pp -105.65 148.62 27.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.467 1.105 . . . . 0.0 109.354 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.452 1.095 . . . . 0.0 109.305 -179.986 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 69.1 p . . . . . 0 N--CA 1.452 -0.366 0 N-CA-C 110.444 -0.206 . . . . 0.0 110.444 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -106.21 167.11 10.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.55 1.156 . . . . 0.0 109.29 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -105.58 116.07 31.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.31 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 27.7 t-20 -83.7 116.6 22.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.156 . . . . 0.0 109.275 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.8 m -133.59 128.91 36.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.377 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -134.6 -74.78 0.47 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.587 1.18 . . . . 0.0 109.293 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 8.0 p -67.14 134.65 29.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 109.292 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 8.4 pt20 -99.85 151.7 20.98 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.139 . . . . 0.0 110.229 -179.933 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 6.3 mttt -135.59 135.05 39.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.437 ' CZ3' ' HB2' ' A' ' 24' ' ' PHE . 1.9 p-90 -120.84 122.99 41.47 Favored 'General case' 0 C--N 1.326 -0.443 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 6.1 p-80 -94.54 134.14 37.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.088 . . . . 0.0 109.593 179.94 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.437 ' HB2' ' CZ3' ' A' ' 22' ' ' TRP . 69.4 t80 -135.59 95.59 3.28 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.434 1.084 . . . . 0.0 110.944 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.628 HG12 ' HD3' ' A' ' 27' ' ' DPR . 28.1 t -110.4 138.68 37.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.427 HD23 ' HA ' ' A' ' 26' ' ' LEU . 6.8 mt -141.0 78.5 1.65 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.128 . . . . 0.0 109.311 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' DPR . . . . . 0.628 ' HD3' HG12 ' A' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -67.27 -23.95 73.38 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.424 1.078 . . . . 0.0 111.026 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 29' ' ' TYR . . . . . 0.578 ' CD2' HD12 ' B' ' 33' ' ' ILE . 45.9 m-85 -77.74 112.05 14.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 0.762 . . . . 0.0 111.025 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 2.0 tttt -136.52 102.0 4.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.296 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 31' ' ' CYS . . . . . 0.519 ' HB2' ' HA ' ' B' ' 31' ' ' CYS . 0.0 OUTLIER -155.64 166.44 33.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 108.32 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 32' ' ' GLU . . . . . 0.468 ' N ' ' SG ' ' A' ' 31' ' ' CYS . 0.8 OUTLIER -147.64 164.69 32.71 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 1.141 . . . . 0.0 110.259 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 75.9 mt -135.29 143.73 36.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.311 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 2.8 pp -115.57 129.73 56.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.241 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.424 0 O-C-N 124.479 1.112 . . . . 0.0 109.254 -179.977 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 12.4 m . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.351 -0.24 . . . . 0.0 110.351 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -123.35 124.48 43.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.356 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -113.78 127.32 55.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.51 1.131 . . . . 0.0 109.279 -179.955 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 21.8 m-20 -113.29 132.02 55.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.333 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 3.3 t -132.27 59.38 1.72 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 110.336 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -43.55 -72.68 0.06 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.454 1.096 . . . . 0.0 109.32 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 21.8 m -68.44 148.79 11.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.513 1.133 . . . . 0.0 109.248 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -126.88 148.52 50.0 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.5 1.125 . . . . 0.0 110.354 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 11.4 tmtt? -111.36 74.68 0.88 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.599 1.187 . . . . 0.0 109.293 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 22' ' ' TRP . . . . . 0.413 ' O ' ' CD1' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -114.19 127.94 56.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 107.964 -179.985 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 73.4 t60 -100.79 161.64 13.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.11 . . . . 0.0 109.624 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 24' ' ' PHE . . . . . 0.539 ' CZ ' HD11 ' B' ' 26' ' ' LEU . 10.2 t80 -152.75 120.86 6.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.577 1.173 . . . . 0.0 110.978 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 9.6 p -130.37 131.46 65.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.543 1.152 . . . . 0.0 109.345 179.932 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.539 HD11 ' CZ ' ' B' ' 24' ' ' PHE . 26.8 mt -133.84 89.34 2.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.449 1.093 . . . . 0.0 109.281 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -88.02 -19.44 53.36 Favored Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.458 1.099 . . . . 0.0 111.016 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 6.8 m-85 -77.09 126.08 30.37 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.434 0.726 . . . . 0.0 111.03 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 5.0 ttpt -128.9 94.01 3.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 109.308 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 31' ' ' CYS . . . . . 0.519 ' HA ' ' HB2' ' A' ' 31' ' ' CYS . 0.1 OUTLIER -111.42 147.39 35.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 108.29 179.995 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 32' ' ' GLU . . . . . 0.486 ' OE1' HD22 ' B' ' 34' ' ' LEU . 48.5 tt0 -147.65 145.41 28.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.286 179.929 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 33' ' ' ILE . . . . . 0.578 HD12 ' CD2' ' A' ' 29' ' ' TYR . 3.6 mm -122.8 89.3 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 109.3 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.486 HD22 ' OE1' ' B' ' 32' ' ' GLU . 0.7 OUTLIER -113.7 131.69 56.08 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.488 1.117 . . . . 0.0 109.291 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.491 1.12 . . . . 0.0 109.279 179.974 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.424 ' O ' ' HB2' ' A' ' 13' ' ' ALA . 35.3 p . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 110.399 -0.223 . . . . 0.0 110.399 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.424 ' HB2' ' O ' ' A' ' 12' ' ' THR . . . 179.6 123.45 0.06 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.141 . . . . 0.0 109.245 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -123.74 114.64 20.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.569 1.168 . . . . 0.0 109.242 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.9 m-20 -100.47 81.08 2.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.235 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' THR . . . . . 0.408 ' O ' ' CG2' ' A' ' 16' ' ' THR . 1.1 t -110.92 119.91 40.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 110.379 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -51.89 -72.68 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.113 . . . . 0.0 109.266 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 17.9 m -65.48 165.87 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.438 1.087 . . . . 0.0 109.329 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.6 pp0? -132.57 164.28 26.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.118 . . . . 0.0 110.356 179.938 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 12.4 ttpt -115.86 141.78 47.64 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.565 1.166 . . . . 0.0 109.267 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.457 ' HD1' HG22 ' A' ' 33' ' ' ILE . 0.1 OUTLIER -126.12 114.48 18.43 Favored 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 107.991 -1.114 . . . . 0.0 107.991 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -92.08 150.36 21.0 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.097 . . . . 0.0 109.573 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.568 ' O ' ' CD2' ' A' ' 24' ' ' PHE . 40.8 t80 -165.21 73.66 0.21 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 111.069 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.606 HG12 ' HA ' ' A' ' 30' ' ' LYS . 24.9 m -112.0 102.11 13.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.25 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.595 ' O ' HD12 ' A' ' 26' ' ' LEU . 3.6 pp -121.14 147.31 45.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -158.34 32.0 0.49 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.478 1.111 . . . . 0.0 111.006 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 29' ' ' TYR . . . . . 0.581 ' CE2' HG21 ' B' ' 33' ' ' ILE . 6.8 m-85 -114.06 163.91 14.53 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 0.771 . . . . 0.0 111.019 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.606 ' HA ' HG12 ' A' ' 25' ' ' VAL . 5.1 mttm -132.85 112.81 12.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 33.6 m -129.04 125.06 36.47 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.493 1.121 . . . . 0.0 108.299 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -137.71 116.66 12.41 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.428 1.08 . . . . 0.0 110.274 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.6 HD12 ' CD2' ' B' ' 29' ' ' TYR . 7.1 tt -108.72 153.47 10.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 109.262 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 2.4 mm? -122.9 80.32 1.74 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.103 . . . . 0.0 109.303 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.578 1.174 . . . . 0.0 109.28 179.983 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 12.4 t . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.367 -0.235 . . . . 0.0 110.367 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' B' B ' 13' ' ' ALA . . . . . 0.813 ' HB2' ' CE3' ' B' ' 22' ' ' TRP . . . -93.45 69.98 4.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.552 1.158 . . . . 0.0 109.308 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 1.1 mm? -114.93 123.57 49.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 49.2 t-20 -74.13 115.59 13.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.555 1.159 . . . . 0.0 109.321 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 16' ' ' THR . . . . . 0.446 ' HA ' ' HD2' ' B' ' 17' ' ' DPR . 20.7 m -105.36 95.72 6.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 110.343 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 17' ' ' DPR . . . . . 0.446 ' HD2' ' HA ' ' B' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -85.0 -61.28 1.81 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.263 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 35.4 m -79.53 147.29 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.423 1.077 . . . . 0.0 109.334 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -118.4 162.35 18.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.421 1.076 . . . . 0.0 110.312 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.2 tttt -132.56 112.32 11.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.151 . . . . 0.0 109.286 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 22' ' ' TRP . . . . . 0.813 ' CE3' ' HB2' ' B' ' 13' ' ' ALA . 19.4 t-105 -126.72 93.69 3.85 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 107.932 -1.136 . . . . 0.0 107.932 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -106.27 106.44 16.95 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.53 1.143 . . . . 0.0 109.566 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 24' ' ' PHE . . . . . 0.599 ' CD2' HD12 ' B' ' 26' ' ' LEU . 1.4 t80 -118.68 109.01 15.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 0.0 111.031 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 25' ' ' VAL . . . . . 0.416 ' O ' HG13 ' B' ' 25' ' ' VAL . 7.3 p -124.16 68.03 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.325 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.784 HD22 ' C ' ' B' ' 26' ' ' LEU . 0.0 OUTLIER -105.84 152.79 22.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.63 1.206 . . . . 0.0 109.271 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 27' ' ' DPR . . . . . 0.408 ' N ' HD22 ' B' ' 26' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -162.68 32.04 0.3 Allowed Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.552 1.158 . . . . 0.0 110.972 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 29' ' ' TYR . . . . . 0.6 ' CD2' HD12 ' A' ' 33' ' ' ILE . 0.2 OUTLIER -122.65 110.66 15.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.563 0.802 . . . . 0.0 110.961 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.9 97.46 10.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.604 1.19 . . . . 0.0 109.302 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 4.7 t -128.91 134.26 48.19 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.471 1.107 . . . . 0.0 108.292 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 11.7 pt-20 -141.94 142.87 33.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 110.261 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 33' ' ' ILE . . . . . 0.581 HG21 ' CE2' ' A' ' 29' ' ' TYR . 0.0 OUTLIER -127.37 123.7 62.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.536 1.147 . . . . 0.0 109.297 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -132.76 148.34 52.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.352 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.248 -179.959 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.529 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 1.2 t . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.422 -0.214 . . . . 0.0 110.422 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.529 ' HB3' ' O ' ' A' ' 12' ' ' THR . . . 73.27 68.97 0.11 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.562 1.164 . . . . 0.0 109.303 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 38.3 mt -124.01 161.18 26.02 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 109.374 179.916 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 69.3 m-20 -123.01 94.18 4.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 109.34 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' THR . . . . . 0.608 HG23 ' HD2' ' A' ' 17' ' ' DPR . 1.3 m -126.22 142.0 51.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.42 1.075 . . . . 0.0 110.379 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' DPR . . . . . 0.608 ' HD2' HG23 ' A' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -64.29 -39.42 93.89 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.562 1.164 . . . . 0.0 109.287 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 66.1 t -101.15 134.95 39.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 109.222 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -116.52 152.41 34.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.551 1.157 . . . . 0.0 110.287 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 19.3 mttt -122.46 108.0 12.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.558 1.161 . . . . 0.0 109.277 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.63 ' HD1' HG22 ' A' ' 33' ' ' ILE . 2.6 t-105 -115.09 102.71 10.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 108.028 179.911 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 34.5 p-80 -127.1 106.51 9.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.436 1.085 . . . . 0.0 109.579 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.425 ' CD2' ' O ' ' A' ' 24' ' ' PHE . 84.4 t80 -127.18 85.27 2.35 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.449 1.093 . . . . 0.0 110.986 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.574 ' O ' HG23 ' A' ' 25' ' ' VAL . 12.7 m -125.78 108.24 19.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.581 1.176 . . . . 0.0 109.347 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.656 ' O ' HD12 ' A' ' 26' ' ' LEU . 3.5 pp -148.02 51.95 1.03 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 27' ' ' DPR . . . . . 0.507 ' CD ' ' N ' ' A' ' 26' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 28' ' ' GLY . . . . . 0.582 ' O ' ' CD2' ' A' ' 29' ' ' TYR . . . 74.33 -2.12 46.88 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.516 1.135 . . . . 0.0 110.98 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 29' ' ' TYR . . . . . 0.582 ' CD2' ' O ' ' A' ' 28' ' ' GLY . 0.3 OUTLIER 167.71 168.59 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 0.763 . . . . 0.0 110.95 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 11.0 mtpt -146.6 93.47 2.3 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.553 1.158 . . . . 0.0 109.258 -179.943 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 3.0 t -129.02 129.59 45.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.412 1.07 . . . . 0.0 108.296 179.928 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -148.44 109.78 4.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.45 1.094 . . . . 0.0 110.23 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.787 HD12 ' CD2' ' B' ' 29' ' ' TYR . 6.1 tt -98.09 137.11 26.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.446 1.091 . . . . 0.0 109.298 179.946 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -122.15 66.8 0.92 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 109.224 -179.926 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.456 1.097 . . . . 0.0 109.303 179.995 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 48.1 m . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.422 -0.214 . . . . 0.0 110.422 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -119.9 87.55 2.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.532 1.145 . . . . 0.0 109.319 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -117.84 132.7 56.41 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.489 1.118 . . . . 0.0 109.237 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 9.0 t-20 -117.71 97.09 5.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.446 1.091 . . . . 0.0 109.345 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 18.8 m -113.12 77.64 1.07 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 110.405 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -92.72 24.22 3.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 109.253 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 70.2 t -109.05 104.13 16.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.447 1.092 . . . . 0.0 109.287 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 2.6 tt0 -113.04 110.72 20.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.087 . . . . 0.0 110.297 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 20.4 tptt -123.14 109.97 14.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 0.0 109.32 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 22' ' ' TRP . . . . . 0.712 ' HD1' HG22 ' B' ' 33' ' ' ILE . 9.9 t-105 -116.73 95.02 4.84 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.145 . . . . 0.0 108.029 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 6.9 t60 -117.4 95.14 4.83 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.429 1.08 . . . . 0.0 109.592 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 83.5 t80 -127.06 139.49 52.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 110.972 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 13.0 p -117.47 129.08 74.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.36 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -123.35 79.98 1.74 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 109.332 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -98.25 -20.3 20.85 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.473 1.108 . . . . 0.0 110.982 -179.935 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 29' ' ' TYR . . . . . 0.787 ' CD2' HD12 ' A' ' 33' ' ' ILE . 5.9 m-85 -82.92 118.38 23.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 0.763 . . . . 0.0 111.013 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 2.4 mttp -110.78 108.52 18.4 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.455 1.097 . . . . 0.0 109.26 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 75.1 m -110.46 107.4 17.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 108.377 179.908 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 27.0 tt0 -129.08 115.52 17.87 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.14 . . . . 0.0 110.347 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 33' ' ' ILE . . . . . 0.712 HG22 ' HD1' ' B' ' 22' ' ' TRP . 6.3 tt -119.21 128.02 75.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.303 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -113.65 143.57 44.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 109.276 -179.954 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.558 HG23 HD23 ' A' ' 14' ' ' LEU . 2.4 m . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.4 -0.222 . . . . 0.0 110.4 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -109.31 70.49 0.74 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.558 HD23 HG23 ' A' ' 12' ' ' THR . 1.0 OUTLIER -109.07 65.92 0.62 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.305 179.973 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 19.2 p30 -129.68 132.29 46.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 109.227 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.9 t -138.71 59.18 1.64 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.541 1.151 . . . . 0.0 110.394 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -41.51 -70.6 0.1 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 109.316 179.945 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 70.3 t -115.25 146.8 19.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 109.28 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.777 ' HB3' ' HB2' ' A' ' 35' ' ' ALA . 19.1 tt0 -122.38 89.1 3.05 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.526 1.141 . . . . 0.0 110.287 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.462 ' HD3' ' CD1' ' A' ' 34' ' ' LEU . 0.8 OUTLIER -110.92 98.76 7.8 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.502 1.126 . . . . 0.0 109.339 179.953 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.545 ' O ' ' CD1' ' A' ' 22' ' ' TRP . 0.6 OUTLIER -139.01 99.78 3.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 108.016 -179.974 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.3 p80 -100.43 163.2 12.48 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.562 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 15.7 t80 -131.2 112.56 12.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 179.939 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.448 HG23 ' HG2' ' A' ' 30' ' ' LYS . 9.0 p -102.59 141.44 18.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 109.344 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -153.04 82.91 1.21 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 109.272 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -81.97 -27.81 44.15 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.524 1.14 . . . . 0.0 111.04 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 29' ' ' TYR . . . . . 0.724 ' CD2' HD12 ' B' ' 33' ' ' ILE . 8.8 m-85 -72.53 112.84 8.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.431 0.724 . . . . 0.0 111.021 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.448 ' HG2' HG23 ' A' ' 25' ' ' VAL . 8.1 mtmt -118.58 126.13 51.3 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.387 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 5.1 t -130.51 122.01 26.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 108.288 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -114.82 134.52 55.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 110.289 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 88.8 mt -127.17 134.03 66.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.462 ' CD1' ' HD3' ' A' ' 21' ' ' LYS . 4.5 mm? -111.6 168.93 9.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 109.295 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.777 ' HB2' ' HB3' ' A' ' 20' ' ' GLN . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.583 1.177 . . . . 0.0 109.28 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.0 m . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.442 -0.206 . . . . 0.0 110.442 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' B' B ' 13' ' ' ALA . . . . . 0.469 ' HB1' ' CZ3' ' B' ' 22' ' ' TRP . . . -119.52 90.34 3.31 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.13 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 6.8 tp -122.42 167.33 13.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 30.3 t30 -112.8 129.4 56.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.107 . . . . 0.0 109.318 179.946 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 13.0 m -114.38 77.79 1.09 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.522 1.139 . . . . 0.0 110.433 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -74.79 -61.11 1.99 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.114 . . . . 0.0 109.325 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 7.0 p -94.8 144.84 8.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.243 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 20' ' ' GLN . . . . . 0.492 ' HG3' ' CE2' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -118.9 168.26 10.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 110.36 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -122.43 137.92 54.71 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.469 1.106 . . . . 0.0 109.331 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 22' ' ' TRP . . . . . 0.492 ' CE2' ' HG3' ' B' ' 20' ' ' GLN . 8.7 m95 -120.58 141.62 50.13 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.552 1.157 . . . . 0.0 107.975 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -129.06 108.9 10.75 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.528 1.143 . . . . 0.0 109.611 179.944 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 88.3 t80 -123.85 91.73 3.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 110.952 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 25' ' ' VAL . . . . . 0.624 HG22 ' HD3' ' B' ' 27' ' ' DPR . 13.2 p -114.64 121.08 66.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.245 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.412 HD22 ' O ' ' B' ' 25' ' ' VAL . 3.8 mm? -118.64 73.58 0.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 179.936 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 27' ' ' DPR . . . . . 0.624 ' HD3' HG22 ' B' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -79.77 -31.66 39.44 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.491 1.12 . . . . 0.0 110.99 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 5.3 m-85 -72.23 107.39 4.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.532 0.783 . . . . 0.0 111.057 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 7.5 tttt -117.33 96.12 5.27 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.546 1.153 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 34.5 m -120.31 130.4 54.43 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.536 1.147 . . . . 0.0 108.321 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -113.22 140.02 48.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.31 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 33' ' ' ILE . . . . . 0.724 HD12 ' CD2' ' A' ' 29' ' ' TYR . 23.5 mm -116.47 101.42 12.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 -179.932 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.53 HD23 ' H ' ' B' ' 34' ' ' LEU . 2.0 pt? -118.39 130.03 55.75 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 -179.951 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.352 179.964 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 98.6 m . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 110.45 -0.204 . . . . 0.0 110.45 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -142.54 66.53 1.33 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 109.311 -179.944 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 55.9 mt -141.3 141.15 33.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 109.255 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 33.8 p30 -129.91 71.19 1.44 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.146 . . . . 0.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 23.1 p -134.44 147.57 50.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.451 1.095 . . . . 0.0 110.414 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -103.08 16.34 26.9 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 109.341 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -120.18 97.58 5.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.116 . . . . 0.0 109.305 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.433 HE21 ' HB2' ' A' ' 20' ' ' GLN . 0.0 OUTLIER -109.56 113.57 26.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 0.0 110.28 -179.988 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 2.2 ptmt -128.94 74.2 1.56 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.426 1.079 . . . . 0.0 109.334 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.499 ' O ' ' CD1' ' A' ' 22' ' ' TRP . 0.1 OUTLIER -106.25 97.99 7.73 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.019 -1.104 . . . . 0.0 108.019 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 8.8 t-160 -104.94 111.85 24.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.596 1.185 . . . . 0.0 109.613 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 11.3 t80 -127.03 134.21 50.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 111.002 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 3.6 m -126.06 128.41 71.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.592 1.183 . . . . 0.0 109.288 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -130.37 61.94 1.59 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.458 1.099 . . . . 0.0 109.324 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -78.01 -18.24 77.09 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.495 1.122 . . . . 0.0 110.979 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' TYR . . . . . 0.617 ' CD2' HD12 ' B' ' 33' ' ' ILE . 31.7 m-85 -104.63 93.96 5.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.575 0.809 . . . . 0.0 110.978 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -123.5 144.49 49.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 6.5 m -130.3 132.41 45.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 108.332 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 29.6 tt0 -127.0 131.9 50.91 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.529 1.143 . . . . 0.0 110.348 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.51 HG13 ' CG ' ' B' ' 29' ' ' TYR . 0.0 OUTLIER -132.4 121.28 45.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -127.87 164.52 22.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.355 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.282 -179.906 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.1 m . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.407 -0.22 . . . . 0.0 110.407 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -117.13 116.44 27.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.361 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -114.7 100.9 8.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 109.305 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -118.46 82.43 1.85 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 109.278 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 2.4 m -118.61 124.38 47.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 110.396 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -131.35 26.9 4.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 109.336 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 64.1 t -109.54 127.88 65.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 109.252 -179.938 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -118.04 102.0 8.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 110.303 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 21' ' ' LYS . . . . . 0.454 ' HG2' HD12 ' B' ' 34' ' ' LEU . 35.5 mtpt -115.97 86.43 2.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.442 1.089 . . . . 0.0 109.279 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 38.4 t-105 -117.88 145.89 44.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 108.016 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -125.05 121.95 35.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 109.626 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 24' ' ' PHE . . . . . 0.486 ' CD1' ' N ' ' B' ' 25' ' ' VAL . 5.6 t80 -129.26 148.98 51.24 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.526 1.141 . . . . 0.0 110.975 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 25' ' ' VAL . . . . . 0.486 ' N ' ' CD1' ' B' ' 24' ' ' PHE . 24.1 m -124.92 139.35 51.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 0.0 109.278 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -125.88 62.17 1.24 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.137 . . . . 0.0 109.299 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -82.98 -14.78 74.24 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.501 1.126 . . . . 0.0 110.997 179.95 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 29' ' ' TYR . . . . . 0.51 ' CG ' HG13 ' A' ' 33' ' ' ILE . 15.4 m-85 -103.36 117.32 34.21 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.541 0.789 . . . . 0.0 110.95 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -107.82 128.4 54.56 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.456 1.098 . . . . 0.0 109.282 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 44.2 t -124.28 130.03 51.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 108.308 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 12.9 pt-20 -110.2 136.28 49.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 110.344 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 33' ' ' ILE . . . . . 0.617 HD12 ' CD2' ' A' ' 29' ' ' TYR . 7.8 mm -107.5 70.66 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 0.0 109.323 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.454 HD12 ' HG2' ' B' ' 21' ' ' LYS . 1.2 tp -113.01 125.53 54.51 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.106 . . . . 0.0 109.297 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.279 179.977 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.558 HG23 HD23 ' A' ' 14' ' ' LEU . 2.4 m . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.4 -0.222 . . . . 0.0 110.4 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -109.31 70.49 0.74 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.558 HD23 HG23 ' A' ' 12' ' ' THR . 1.0 OUTLIER -109.07 65.92 0.62 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.305 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 19.2 p30 -129.68 132.29 46.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 109.227 -179.952 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.9 t -138.71 59.18 1.64 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.541 1.151 . . . . 0.0 110.394 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -41.51 -70.6 0.1 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 109.316 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 70.3 t -115.25 146.8 19.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 109.28 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.777 ' HB3' ' HB2' ' A' ' 35' ' ' ALA . 19.1 tt0 -122.38 89.1 3.05 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.526 1.141 . . . . 0.0 110.287 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.462 ' HD3' ' CD1' ' A' ' 34' ' ' LEU . 0.8 OUTLIER -110.92 98.76 7.8 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.502 1.126 . . . . 0.0 109.339 179.953 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.545 ' O ' ' CD1' ' A' ' 22' ' ' TRP . 0.6 OUTLIER -139.01 99.78 3.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 108.016 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.3 p80 -100.43 163.2 12.48 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.562 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 15.7 t80 -131.2 112.56 12.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 179.939 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.448 HG23 ' HG2' ' A' ' 30' ' ' LYS . 9.0 p -102.59 141.44 18.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 109.344 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -153.04 82.91 1.21 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 109.272 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -81.97 -27.81 44.15 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.524 1.14 . . . . 0.0 111.04 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 29' ' ' TYR . . . . . 0.724 ' CD2' HD12 ' B' ' 33' ' ' ILE . 8.8 m-85 -72.53 112.84 8.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.431 0.724 . . . . 0.0 111.021 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.448 ' HG2' HG23 ' A' ' 25' ' ' VAL . 8.1 mtmt -118.58 126.13 51.3 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.387 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 5.1 t -130.51 122.01 26.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 108.288 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -114.82 134.52 55.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 110.289 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 88.8 mt -127.17 134.03 66.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.462 ' CD1' ' HD3' ' A' ' 21' ' ' LYS . 4.5 mm? -111.6 168.93 9.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 109.295 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.777 ' HB2' ' HB3' ' A' ' 20' ' ' GLN . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.583 1.177 . . . . 0.0 109.28 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.0 m . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.442 -0.206 . . . . 0.0 110.442 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' B' B ' 13' ' ' ALA . . . . . 0.469 ' HB1' ' CZ3' ' B' ' 22' ' ' TRP . . . -119.52 90.34 3.31 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.13 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 6.8 tp -122.42 167.33 13.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 30.3 t30 -112.8 129.4 56.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.107 . . . . 0.0 109.318 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 13.0 m -114.38 77.79 1.09 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.522 1.139 . . . . 0.0 110.433 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -74.79 -61.11 1.99 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.114 . . . . 0.0 109.325 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 7.0 p -94.8 144.84 8.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.243 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 20' ' ' GLN . . . . . 0.492 ' HG3' ' CE2' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -118.9 168.26 10.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 110.36 179.975 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -122.43 137.92 54.71 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.469 1.106 . . . . 0.0 109.331 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 22' ' ' TRP . . . . . 0.492 ' CE2' ' HG3' ' B' ' 20' ' ' GLN . 8.7 m95 -120.58 141.62 50.13 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.552 1.157 . . . . 0.0 107.975 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -129.06 108.9 10.75 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.528 1.143 . . . . 0.0 109.611 179.944 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 88.3 t80 -123.85 91.73 3.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 110.952 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 25' ' ' VAL . . . . . 0.624 HG22 ' HD3' ' B' ' 27' ' ' DPR . 13.2 p -114.64 121.08 66.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.245 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.412 HD22 ' O ' ' B' ' 25' ' ' VAL . 3.8 mm? -118.64 73.58 0.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 179.936 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 27' ' ' DPR . . . . . 0.624 ' HD3' HG22 ' B' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -79.77 -31.66 39.44 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.491 1.12 . . . . 0.0 110.99 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 5.3 m-85 -72.23 107.39 4.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.532 0.783 . . . . 0.0 111.057 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 7.5 tttt -117.33 96.12 5.27 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.546 1.153 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 34.5 m -120.31 130.4 54.43 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.536 1.147 . . . . 0.0 108.321 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -113.22 140.02 48.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.31 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 33' ' ' ILE . . . . . 0.724 HD12 ' CD2' ' A' ' 29' ' ' TYR . 23.5 mm -116.47 101.42 12.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 -179.932 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.53 HD23 ' H ' ' B' ' 34' ' ' LEU . 2.0 pt? -118.39 130.03 55.75 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.352 179.964 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.547 ' O ' ' N ' ' A' ' 21' ' ' LYS . . . . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.479 ' CB ' ' HB2' ' A' ' 22' ' ' TRP . 0.3 OUTLIER -73.34 147.09 44.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.138 . . . . 0.0 109.347 179.954 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . 0.618 ' HB3' ' HB3' ' A' ' 35' ' ' ALA . 5.1 p30 -50.31 93.05 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.395 1.06 . . . . 0.0 109.28 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . 0.452 ' N ' ' O ' ' A' ' 14' ' ' LEU . 11.2 m . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 110.437 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 1.3 p -129.45 111.82 23.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.488 1.118 . . . . 0.0 109.276 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . 0.449 ' HB3' ' C ' ' A' ' 14' ' ' LEU . 2.2 mm-40 -139.05 179.08 6.71 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.127 . . . . 0.0 110.266 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.791 ' HZ2' ' H ' ' A' ' 35' ' ' ALA . 0.1 OUTLIER -152.4 127.58 9.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.35 179.925 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . 0.479 ' HB2' ' CB ' ' A' ' 14' ' ' LEU . 26.7 t-105 -78.34 131.43 37.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 107.998 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.5 t60 -116.13 120.6 39.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.367 1.042 . . . . 0.0 109.549 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.471 ' HB2' ' CE2' ' A' ' 22' ' ' TRP . 13.6 t80 -140.21 123.45 16.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 111.017 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 40.8 t -142.79 115.41 3.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.565 HD22 ' C ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 109.287 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.048 0 N-CA-C 111.012 -0.835 . . . . 0.0 111.012 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . 0.547 ' CD2' HG12 ' B' ' 33' ' ' ILE . 4.0 m-85 -117.85 134.53 54.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.547 0.793 . . . . 0.0 111.053 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.48 102.75 8.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 109.327 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.6 t -123.66 136.81 54.69 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.125 . . . . 0.0 108.298 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -141.63 135.76 30.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.432 1.083 . . . . 0.0 110.259 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.522 HG23 ' CE1' ' B' ' 29' ' ' TYR . 82.1 mt -96.68 155.37 3.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.552 1.157 . . . . 0.0 109.324 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.457 ' HG ' ' HZ2' ' A' ' 21' ' ' LYS . 1.4 tt -142.4 132.46 24.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.791 ' H ' ' HZ2' ' A' ' 21' ' ' LYS . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 48.6 p . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.403 -0.221 . . . . 0.0 110.403 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -116.41 137.66 51.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.304 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 6.9 mp -117.99 118.47 32.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 1.152 . . . . 0.0 109.255 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 66.7 t30 -113.95 92.28 3.92 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.493 1.121 . . . . 0.0 109.312 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 8.5 m . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.427 1.079 . . . . 0.0 110.428 -179.989 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 2.4 t -115.77 156.25 16.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 0.0 109.349 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 3.4 mm100 -124.76 124.57 42.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 110.334 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . 0.494 ' HG2' HD23 ' B' ' 34' ' ' LEU . 2.4 mtmt -129.41 75.17 1.63 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.43 1.081 . . . . 0.0 109.281 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -123.89 150.54 44.53 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 40.0 p-80 -125.5 127.46 46.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.572 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 6.9 t80 -111.17 106.23 15.19 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.49 1.119 . . . . 0.0 111.038 179.928 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . 0.597 HG23 ' O ' ' B' ' 25' ' ' VAL . 28.1 m -129.34 99.95 5.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.263 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.744 ' C ' HD22 ' B' ' 26' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 109.327 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.952 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . 0.522 ' CE1' HG23 ' A' ' 33' ' ' ILE . 19.8 m-85 -81.31 140.0 35.06 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 0.752 . . . . 0.0 110.971 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 3.5 pttt -107.75 127.52 53.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.299 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -132.1 117.48 18.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 108.274 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -131.78 128.8 39.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 110.3 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . 0.547 HG12 ' CD2' ' A' ' 29' ' ' TYR . 3.7 mp -120.23 117.63 54.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 109.263 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.494 HD23 ' HG2' ' B' ' 21' ' ' LYS . 4.4 mp -118.35 66.45 0.76 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.353 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 109.296 -179.925 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -159.35 120.04 3.17 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . 0.418 ' OD1' ' N ' ' A' ' 15' ' ' ASN . 4.6 p-10 -130.89 63.93 1.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.276 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . 0.463 ' O ' ' CG ' ' A' ' 20' ' ' GLN . 2.2 m . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 110.397 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.599 ' O ' ' HB3' ' A' ' 35' ' ' ALA . . . . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.563 ' O ' HG13 ' A' ' 19' ' ' VAL . 9.3 p -80.81 56.85 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.241 -179.905 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . 0.463 ' CG ' ' O ' ' A' ' 16' ' ' THR . 36.1 mm-40 -152.56 126.41 8.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 110.349 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 10.8 mttt -118.22 145.36 45.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.572 1.17 . . . . 0.0 109.319 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -136.04 163.22 30.81 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 108.024 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 6.2 p-80 -105.71 132.01 52.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.608 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 67.9 t80 -134.08 93.24 3.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.096 . . . . 0.0 111.048 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.57 ' O ' HG23 ' A' ' 25' ' ' VAL . 19.7 m -110.42 106.37 20.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 0.0 109.284 -179.942 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.452 HD22 ' HA ' ' A' ' 26' ' ' LEU . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.562 1.163 . . . . 0.0 109.262 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 23.5 m-85 -120.7 157.15 30.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 0.741 . . . . 0.0 110.93 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -111.57 101.51 9.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.437 1.085 . . . . 0.0 109.308 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -119.36 99.69 6.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 108.294 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -109.99 118.35 36.2 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.449 1.093 . . . . 0.0 110.248 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.43 HD13 ' CE2' ' B' ' 29' ' ' TYR . 52.2 mt -102.34 140.64 20.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 0.0 109.265 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -136.72 159.44 41.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.337 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.599 ' HB3' ' O ' ' A' ' 18' ' ' ALA . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.275 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 14.1 t . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.453 -0.203 . . . . 0.0 110.453 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . 0.662 ' HB1' ' NE2' ' B' ' 20' ' ' GLN . . . -115.93 87.92 2.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.155 . . . . 0.0 109.335 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -114.08 149.59 35.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 29.7 p-10 -124.79 101.79 7.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 109.344 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.418 1.074 . . . . 0.0 110.372 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 35.0 m -101.22 162.02 3.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.261 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . 0.662 ' NE2' ' HB1' ' B' ' 13' ' ' ALA . 1.1 tm0? -110.95 112.25 23.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.244 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 41.9 pttt -119.74 133.6 55.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.332 179.907 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -111.79 134.95 53.01 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 108.052 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 5.4 p-80 -115.68 133.51 55.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 109.586 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . 0.46 ' CE1' HD23 ' B' ' 26' ' ' LEU . 28.2 t80 -125.86 98.74 5.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 111.027 179.943 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . 0.587 HG22 ' HA ' ' B' ' 30' ' ' LYS . 43.4 t -102.89 96.16 4.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.567 1.167 . . . . 0.0 109.305 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.46 HD23 ' CE1' ' B' ' 24' ' ' PHE . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 109.282 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.032 0 N-CA-C 110.951 -0.86 . . . . 0.0 110.951 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . 0.43 ' CE2' HD13 ' A' ' 33' ' ' ILE . 7.8 m-85 -119.4 119.41 33.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.491 0.759 . . . . 0.0 110.931 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . 0.587 ' HA ' HG22 ' B' ' 25' ' ' VAL . 16.8 tttt -102.59 97.39 7.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.596 1.185 . . . . 0.0 109.353 179.937 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -117.8 109.77 16.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 108.273 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -118.57 134.45 55.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 110.307 179.928 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 96.7 mt -123.12 132.08 72.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.559 1.162 . . . . 0.0 109.353 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -104.88 136.34 44.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.433 1.083 . . . . 0.0 109.275 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 109.256 179.983 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.461 ' CB ' ' O ' ' A' ' 21' ' ' LYS . 0.2 OUTLIER -123.8 72.99 1.18 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.338 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 60.0 t-20 -136.61 92.87 2.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 54.5 m . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.511 1.132 . . . . 0.0 110.432 -179.965 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 34.0 m -74.07 176.48 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.127 . . . . 0.0 109.353 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 20.1 pt20 -97.8 111.29 23.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 0.0 110.302 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.461 ' O ' ' CB ' ' A' ' 14' ' ' LEU . 0.6 OUTLIER -131.51 153.31 49.94 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.477 1.111 . . . . 0.0 109.226 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 18.8 m95 -103.5 163.73 12.1 Favored 'General case' 0 C--N 1.326 -0.419 0 N-CA-C 108.037 -1.097 . . . . 0.0 108.037 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.493 ' NE2' ' CG2' ' A' ' 25' ' ' VAL . 13.7 t60 -124.1 112.86 17.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 109.651 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 53.5 t80 -121.43 100.91 7.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 1.091 . . . . 0.0 111.01 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.493 ' CG2' ' NE2' ' A' ' 23' ' ' HIS . 56.0 t -120.09 126.89 75.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.246 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 18.1 mt . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 179.932 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.986 0 N-CA-C 110.987 -0.845 . . . . 0.0 110.987 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . 0.552 ' CE2' HD13 ' B' ' 33' ' ' ILE . 2.9 m-85 -53.62 127.56 25.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 0.776 . . . . 0.0 110.988 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -116.8 109.15 16.73 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.566 1.166 . . . . 0.0 109.283 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -130.08 109.08 10.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 108.347 179.946 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 17.1 pt-20 -114.59 136.29 53.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 110.3 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.759 HD12 ' CD2' ' B' ' 29' ' ' TYR . 46.2 mm -113.48 107.44 22.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.108 . . . . 0.0 109.325 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 9.4 tt -96.27 141.88 29.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.516 1.135 . . . . 0.0 109.273 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.487 1.117 . . . . 0.0 109.265 179.954 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 74.0 p . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.446 -0.205 . . . . 0.0 110.446 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -113.57 144.36 43.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.57 1.169 . . . . 0.0 109.296 -179.949 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -120.49 120.63 36.42 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.0 109.266 -179.927 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 16.7 p30 -120.38 93.4 4.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 0.0 109.266 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 1.2 m . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.158 . . . . 0.0 110.411 179.941 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.235 -0.654 . . . . 0.0 109.235 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 34.3 m -72.78 134.85 28.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.542 1.151 . . . . 0.0 109.318 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . 0.414 ' NE2' ' CZ3' ' B' ' 22' ' ' TRP . 3.6 pt20 -125.26 158.79 33.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 110.264 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -125.71 115.5 20.18 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.51 1.131 . . . . 0.0 109.33 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . 0.414 ' CZ3' ' NE2' ' B' ' 20' ' ' GLN . 0.0 OUTLIER -116.95 147.96 41.8 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.514 1.134 . . . . 0.0 107.967 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . 0.597 ' CG ' ' O ' ' B' ' 23' ' ' HIS . 1.4 p-80 -129.77 103.7 6.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.146 . . . . 0.0 109.594 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 70.9 t80 -109.61 114.62 28.39 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.511 1.132 . . . . 0.0 110.975 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 17.9 m -132.69 141.2 45.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.493 1.121 . . . . 0.0 109.296 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.507 HD23 ' HA ' ' B' ' 26' ' ' LEU . 5.4 mt . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.554 1.159 . . . . 0.0 109.295 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 N-CA-C 110.97 -0.852 . . . . 0.0 110.97 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . 0.759 ' CD2' HD12 ' A' ' 33' ' ' ILE . 14.0 m-85 -81.67 114.34 20.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 0.767 . . . . 0.0 111.001 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 35.3 ttmt -127.11 117.34 22.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.14 . . . . 0.0 109.328 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 37.6 t -132.67 131.39 41.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 108.312 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -129.17 122.39 29.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 110.296 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . 0.552 HD13 ' CE2' ' A' ' 29' ' ' TYR . 41.6 mt -124.92 141.39 45.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.145 . . . . 0.0 109.285 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.458 HD13 ' H ' ' B' ' 34' ' ' LEU . 0.0 OUTLIER -135.8 163.65 29.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 -179.999 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.386 -0.598 . . . . 0.0 109.386 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -126.42 167.08 16.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 7.2 m-20 -111.98 135.53 52.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.148 . . . . 0.0 109.252 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 25.0 m . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.532 1.145 . . . . 0.0 110.419 -179.966 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 29.0 m -90.21 133.93 30.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 9.3 pm0 -125.43 158.38 34.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.57 1.169 . . . . 0.0 110.291 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 3.2 ttmm -107.91 97.08 6.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.322 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 8.4 t-105 -107.96 116.04 31.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 108.006 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.48 ' CD2' HG23 ' A' ' 25' ' ' VAL . 0.4 OUTLIER -114.12 129.25 56.62 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 0.0 109.642 179.958 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 8.4 t80 -132.11 100.53 5.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 111.046 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.48 HG23 ' CD2' ' A' ' 23' ' ' HIS . 75.0 t -129.65 84.02 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 0.0 109.306 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.784 HD22 ' C ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.315 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.027 0 N-CA-C 110.982 -0.847 . . . . 0.0 110.982 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . 0.567 ' CG ' HG13 ' B' ' 33' ' ' ILE . 10.2 m-85 -124.01 146.96 48.18 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 0.76 . . . . 0.0 110.979 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 12.7 mttp -111.45 87.87 2.66 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.117 . . . . 0.0 109.326 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 4.6 m -112.45 103.72 11.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.106 . . . . 0.0 108.286 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -114.85 139.42 49.78 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.509 1.131 . . . . 0.0 110.272 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.548 HG12 ' CD2' ' B' ' 29' ' ' TYR . 2.8 mp -120.75 109.59 25.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.537 1.148 . . . . 0.0 109.272 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -116.39 76.09 1.0 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.407 1.067 . . . . 0.0 109.309 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.366 179.917 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.2 m . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.416 -0.216 . . . . 0.0 110.416 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -118.28 124.29 47.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 6.0 mt -115.43 121.89 44.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 0.0 109.275 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 45.4 m-20 -110.24 94.64 5.11 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 4.6 t . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 110.383 -179.995 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 37.0 t -87.44 156.08 3.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 2.3 pp0? -120.81 162.87 19.05 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.471 1.107 . . . . 0.0 110.32 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -120.5 138.51 53.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.246 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . 0.442 ' CE2' ' HB2' ' B' ' 24' ' ' PHE . 2.4 t-105 -122.56 99.11 6.23 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 108.05 -1.093 . . . . 0.0 108.05 179.93 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . 0.518 ' CG ' ' O ' ' B' ' 23' ' ' HIS . 33.7 p-80 -105.52 96.85 6.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.605 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . 0.442 ' HB2' ' CE2' ' B' ' 22' ' ' TRP . 8.4 t80 -112.33 123.62 50.69 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.572 1.17 . . . . 0.0 111.013 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 34.3 m -124.05 134.39 66.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 109.296 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.4 mt . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.426 1.079 . . . . 0.0 109.306 -179.968 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.034 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . 0.548 ' CD2' HG12 ' A' ' 33' ' ' ILE . 6.5 m-85 -84.13 112.78 20.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 0.761 . . . . 0.0 111.009 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -125.58 144.44 50.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.306 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 45.0 t -141.19 139.43 33.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.115 . . . . 0.0 108.24 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 29.0 tt0 -132.65 117.39 17.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.326 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . 0.567 HG13 ' CG ' ' A' ' 29' ' ' TYR . 0.0 OUTLIER -124.92 125.81 70.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.105 . . . . 0.0 109.34 179.931 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.782 HD22 ' C ' ' B' ' 34' ' ' LEU . 0.0 OUTLIER -118.86 146.02 45.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.546 1.154 . . . . 0.0 109.299 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 0.0 109.273 179.997 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 60.0 tp -134.24 62.05 1.66 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 109.339 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 13.3 p30 -146.04 134.85 22.4 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.512 1.133 . . . . 0.0 109.276 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.5 t . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.492 1.12 . . . . 0.0 110.414 179.984 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 26.8 m -126.28 171.81 14.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.321 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 17.6 pt20 -123.87 80.27 1.79 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 110.313 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 10.8 ttpp -107.76 151.48 25.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -128.46 122.9 32.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 108.004 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 26.5 t60 -99.78 116.31 31.57 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.604 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.667 ' CE1' HD23 ' A' ' 26' ' ' LEU . 23.7 t80 -117.79 102.89 9.47 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.43 1.081 . . . . 0.0 110.99 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.627 HG12 ' HB2' ' A' ' 30' ' ' LYS . 33.4 m -129.36 121.76 54.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.532 1.145 . . . . 0.0 109.307 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.667 HD23 ' CE1' ' A' ' 24' ' ' PHE . 1.2 pp . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 109.339 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.987 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . 0.666 ' CE2' HG21 ' B' ' 33' ' ' ILE . 13.1 m-85 -78.92 133.94 36.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.413 0.714 . . . . 0.0 110.974 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.627 ' HB2' HG12 ' A' ' 25' ' ' VAL . 9.0 pttt -116.46 117.16 29.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.555 1.159 . . . . 0.0 109.362 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 39.7 m -114.15 124.05 51.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 108.262 -179.93 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 12.2 pt-20 -118.03 114.24 22.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.152 . . . . 0.0 110.307 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.676 HG21 ' CE1' ' B' ' 29' ' ' TYR . 3.6 mt -118.19 147.4 21.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.12 . . . . 0.0 109.363 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -106.76 145.85 31.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.276 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.258 179.966 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 35.0 m . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.405 -0.221 . . . . 0.0 110.405 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -120.52 86.19 2.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.232 -179.928 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . 0.666 HD22 ' N ' ' B' ' 15' ' ' ASN . 0.0 OUTLIER -122.57 167.28 13.58 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 0.0 109.318 179.949 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . 0.666 ' N ' HD22 ' B' ' 14' ' ' LEU . 39.0 p30 -143.74 160.16 41.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.414 1.071 . . . . 0.0 109.314 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 71.8 p . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 110.415 179.954 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.383 -0.599 . . . . 0.0 109.383 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . 0.536 HG22 ' H ' ' B' ' 20' ' ' GLN . 7.2 p -147.18 171.42 3.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.308 179.922 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . 0.536 ' H ' HG22 ' B' ' 19' ' ' VAL . 13.5 tt0 -108.59 120.42 42.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.435 1.084 . . . . 0.0 110.266 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -126.61 141.23 51.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.257 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . 0.734 ' HD1' HG22 ' B' ' 33' ' ' ILE . 0.0 OUTLIER -117.64 106.96 13.65 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.503 1.127 . . . . 0.0 107.966 180.0 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 10.2 t-80 -115.31 94.12 4.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.572 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . 0.491 ' CB ' ' CZ2' ' B' ' 22' ' ' TRP . 15.2 t80 -116.09 134.05 55.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.582 1.176 . . . . 0.0 110.982 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . 0.45 HG12 ' HB2' ' B' ' 30' ' ' LYS . 12.5 m -124.28 146.69 29.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.533 1.146 . . . . 0.0 109.293 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.125 . . . . 0.0 109.317 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.045 0 N-CA-C 110.959 -0.856 . . . . 0.0 110.959 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . 0.676 ' CE1' HG21 ' A' ' 33' ' ' ILE . 2.9 m-85 -81.33 100.0 8.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 0.765 . . . . 0.0 110.985 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . 0.45 ' HB2' HG12 ' B' ' 25' ' ' VAL . 0.2 OUTLIER -128.85 136.72 50.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.143 . . . . 0.0 109.338 179.928 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 15.5 t -132.58 131.68 41.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.534 1.146 . . . . 0.0 108.318 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 13.5 pt-20 -121.23 125.62 47.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 110.32 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . 0.734 HG22 ' HD1' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -127.07 117.54 47.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.557 1.161 . . . . 0.0 109.289 -179.952 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.472 ' N ' HD13 ' B' ' 33' ' ' ILE . 0.8 OUTLIER -106.09 148.89 27.28 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.116 . . . . 0.0 109.249 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 -179.966 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.597 ' O ' HD12 ' A' ' 14' ' ' LEU . 1.8 pp -150.88 82.38 1.33 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 109.334 -179.933 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . 0.401 ' CA ' ' HE3' ' A' ' 21' ' ' LYS . 0.9 OUTLIER -49.59 127.26 15.24 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 -179.945 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 20.2 m . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.13 . . . . 0.0 110.376 -179.977 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 70.7 t -116.36 132.01 67.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.328 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -110.14 138.75 46.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.572 1.17 . . . . 0.0 110.259 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.842 ' H ' ' HZ2' ' A' ' 21' ' ' LYS . 0.0 OUTLIER -133.81 -177.34 4.51 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.53 1.144 . . . . 0.0 109.274 179.953 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . 0.517 ' CE2' ' HB2' ' A' ' 24' ' ' PHE . 4.9 t-105 167.61 130.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 108.01 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -127.06 113.1 15.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.424 1.078 . . . . 0.0 109.603 -179.931 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.669 ' CZ ' HD23 ' A' ' 26' ' ' LEU . 72.4 t80 -132.8 97.06 3.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.565 1.166 . . . . 0.0 110.968 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 35.0 m -102.31 122.11 54.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.137 . . . . 0.0 109.311 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.669 HD23 ' CZ ' ' A' ' 24' ' ' PHE . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.271 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.952 0 N-CA-C 111.055 -0.818 . . . . 0.0 111.055 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . 0.702 ' CE1' HG21 ' B' ' 33' ' ' ILE . 0.2 OUTLIER -97.07 95.22 7.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 0.742 . . . . 0.0 110.997 179.993 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 3.0 ttmm -106.25 127.32 53.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.391 1.057 . . . . 0.0 109.296 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 2.3 t -137.11 119.5 15.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 108.326 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -129.11 126.01 38.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.26 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.707 HD12 ' CD2' ' B' ' 29' ' ' TYR . 5.8 mm -100.58 121.2 51.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -117.15 153.98 31.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.145 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.582 1.176 . . . . 0.0 109.339 179.958 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 50.8 p . . . . . 0 N--CA 1.452 -0.374 0 N-CA-C 110.389 -0.226 . . . . 0.0 110.389 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . 0.55 ' HB2' ' CZ3' ' B' ' 22' ' ' TRP . . . -123.97 100.89 6.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 0.0 109.28 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -132.26 168.99 17.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.308 179.922 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -91.92 109.47 20.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 109.305 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 23.4 m . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.492 1.12 . . . . 0.0 110.363 -179.927 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.235 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 92.7 t -99.27 113.89 35.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -88.06 138.49 31.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.58 1.175 . . . . 0.0 110.269 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.6 pttt -102.81 142.25 34.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 109.34 179.937 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . 0.55 ' CZ3' ' HB2' ' B' ' 13' ' ' ALA . 0.0 OUTLIER -130.01 73.53 1.53 Allowed 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 107.969 -1.123 . . . . 0.0 107.969 -179.955 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . 0.438 ' CD2' ' OE2' ' B' ' 32' ' ' GLU . 31.3 m80 -95.85 97.04 9.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.597 1.186 . . . . 0.0 109.575 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . 0.627 ' CE1' HD23 ' B' ' 26' ' ' LEU . 68.3 t80 -113.48 90.17 3.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 0.0 110.989 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . 0.492 HG23 ' O ' ' B' ' 25' ' ' VAL . 29.6 m -127.47 76.27 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.435 1.085 . . . . 0.0 109.274 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.627 HD23 ' CE1' ' B' ' 24' ' ' PHE . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.428 1.08 . . . . 0.0 109.342 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.038 0 N-CA-C 111.046 -0.822 . . . . 0.0 111.046 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . 0.707 ' CD2' HD12 ' A' ' 33' ' ' ILE . 9.8 m-85 -107.37 151.21 25.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.557 0.798 . . . . 0.0 110.983 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -128.88 89.55 2.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.452 1.095 . . . . 0.0 109.364 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -121.53 118.84 30.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.437 1.086 . . . . 0.0 108.319 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . 0.438 ' OE2' ' CD2' ' B' ' 23' ' ' HIS . 4.2 mt-10 -125.69 114.14 18.27 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.577 1.173 . . . . 0.0 110.276 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . 0.702 HG21 ' CE1' ' A' ' 29' ' ' TYR . 5.3 mt -124.39 142.71 40.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -121.34 134.12 55.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.582 1.176 . . . . 0.0 109.236 -179.996 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 5.1 mp -96.73 116.14 28.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . 0.408 ' CG ' ' O ' ' A' ' 15' ' ' ASN . 6.1 p-10 -126.5 116.03 20.47 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.43 1.081 . . . . 0.0 109.323 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . 0.966 ' O ' HG12 ' A' ' 19' ' ' VAL . 24.0 m . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.451 1.094 . . . . 0.0 110.437 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.245 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.966 HG12 ' O ' ' A' ' 16' ' ' THR . 7.9 p -127.92 123.62 61.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -115.83 122.98 47.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.138 . . . . 0.0 110.279 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 8.7 ptpt -115.89 59.88 0.72 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . 0.553 ' CZ3' ' HB2' ' A' ' 24' ' ' PHE . 4.8 p-90 -95.09 130.31 41.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 108.042 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 2.5 t-80 -105.85 112.56 25.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 109.623 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.553 ' HB2' ' CZ3' ' A' ' 22' ' ' TRP . 84.5 t80 -132.89 109.73 9.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.104 . . . . 0.0 111.029 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.55 HG12 ' HA ' ' A' ' 30' ' ' LYS . 10.8 m -117.48 120.16 63.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 109.298 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.52 HD12 ' CE2' ' A' ' 24' ' ' PHE . 0.3 OUTLIER . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.485 1.115 . . . . 0.0 109.273 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.966 0 N-CA-C 111.055 -0.818 . . . . 0.0 111.055 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . 0.838 ' CD2' HD12 ' B' ' 33' ' ' ILE . 6.7 m-85 -124.5 122.61 38.1 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 0.76 . . . . 0.0 111.03 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.55 ' HA ' HG12 ' A' ' 25' ' ' VAL . 0.0 OUTLIER -107.37 102.16 11.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.218 -179.953 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 8.6 t -130.59 98.81 4.77 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 108.353 179.913 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . 0.4 ' O ' ' HG2' ' A' ' 32' ' ' GLU . 17.4 pm0 -118.79 142.96 47.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.135 . . . . 0.0 110.262 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.717 HG23 ' CE1' ' B' ' 29' ' ' TYR . 40.8 mm -106.85 111.3 35.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.552 1.157 . . . . 0.0 109.315 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 15.1 mt -120.83 66.17 0.85 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.275 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.704 ' O ' HG23 ' A' ' 19' ' ' VAL . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.275 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 12.4 m . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.386 -0.227 . . . . 0.0 110.386 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -117.51 137.26 52.67 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.122 . . . . 0.0 109.29 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 49.3 tp -117.18 127.25 53.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.339 179.934 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 15.5 t30 -120.99 96.99 5.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 109.334 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . 0.427 ' O ' HG23 ' B' ' 16' ' ' THR . 1.8 t . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 110.438 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 53.8 t -120.2 103.68 14.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 109.271 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 26.9 mt-30 -118.64 106.52 12.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.32 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 52.2 mttt -119.13 77.58 1.21 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 12.3 p-90 -116.13 136.56 52.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.562 1.164 . . . . 0.0 108.028 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 21.8 t-160 -118.46 134.39 55.11 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.552 1.158 . . . . 0.0 109.573 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . 0.427 ' CZ ' HD21 ' B' ' 26' ' ' LEU . 58.8 t80 -120.2 89.25 3.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 111.036 179.911 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . 0.551 HG13 ' O ' ' B' ' 25' ' ' VAL . 14.8 p -120.72 66.85 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.296 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.593 HD12 ' C ' ' B' ' 26' ' ' LEU . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.431 1.082 . . . . 0.0 109.332 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . 0.483 ' O ' ' HB2' ' A' ' 35' ' ' ALA . . . . . . . . 0 CA--C 1.53 1.017 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . 0.717 ' CE1' HG23 ' A' ' 33' ' ' ILE . 22.3 m-85 -136.49 141.42 43.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 0.762 . . . . 0.0 111.023 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 5.5 mmtt -119.7 75.99 1.11 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.561 1.163 . . . . 0.0 109.251 -179.937 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 39.3 t -118.69 110.21 17.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.567 1.167 . . . . 0.0 108.344 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 9.9 tt0 -119.52 142.21 48.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.424 1.078 . . . . 0.0 110.302 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . 0.838 HD12 ' CD2' ' A' ' 29' ' ' TYR . 42.5 mm -118.45 130.54 73.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.289 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -119.78 77.71 1.26 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 109.248 -179.94 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.152 . . . . 0.0 109.333 179.977 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.625 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -117.95 101.62 8.42 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.306 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -71.7 127.26 32.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.48 1.112 . . . . 0.0 109.296 -179.941 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 23.7 m . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 110.465 179.99 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 16.4 m -79.48 156.93 4.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 5.6 pt20 -108.68 147.1 32.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 110.339 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 6.7 ttpt -144.1 120.8 11.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.562 1.164 . . . . 0.0 109.242 -179.932 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . 0.468 ' CH2' ' O ' ' A' ' 23' ' ' HIS . 7.2 t-105 -93.16 130.41 38.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 108.05 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.468 ' O ' ' CH2' ' A' ' 22' ' ' TRP . 2.5 t-160 -96.57 125.67 41.21 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.546 1.154 . . . . 0.0 109.561 -179.924 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 22.6 t80 -116.85 84.05 2.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 111.041 179.928 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.405 HG23 ' O ' ' A' ' 25' ' ' VAL . 21.3 m -103.25 109.86 28.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.454 1.096 . . . . 0.0 109.294 -179.94 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.608 HD22 ' C ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.447 1.092 . . . . 0.0 109.296 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 N-CA-C 111.008 -0.837 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . 0.435 ' CG ' HG12 ' B' ' 33' ' ' ILE . 6.4 m-85 -132.79 156.89 46.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.444 0.732 . . . . 0.0 111.002 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 4.5 tttp -117.83 106.24 12.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 109.287 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 9.2 t -115.76 149.04 39.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 108.299 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 32.2 mt-10 -137.92 144.72 41.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.259 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 6.9 mt -124.84 128.17 73.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 109.3 -179.947 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 30.9 mt -108.65 161.65 14.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 109.297 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.327 -179.946 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 13.8 m . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 110.46 -0.2 . . . . 0.0 110.46 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -123.29 111.55 16.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.53 1.144 . . . . 0.0 109.282 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 1.4 tt -132.07 117.75 18.76 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.552 1.157 . . . . 0.0 109.33 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -115.21 81.41 1.57 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.538 1.149 . . . . 0.0 109.329 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . 0.618 ' O ' HG12 ' B' ' 19' ' ' VAL . 1.2 m . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.529 1.143 . . . . 0.0 110.409 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.354 -0.609 . . . . 0.0 109.354 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . 0.618 HG12 ' O ' ' B' ' 16' ' ' THR . 10.0 p -105.38 152.77 7.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.601 1.188 . . . . 0.0 109.274 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -133.29 114.43 13.76 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.528 1.142 . . . . 0.0 110.227 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -127.88 80.24 1.95 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.618 1.199 . . . . 0.0 109.307 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 16.7 t-105 -112.88 146.66 38.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 108.009 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 12.0 p-80 -112.35 132.36 55.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.584 1.177 . . . . 0.0 109.557 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . 0.647 ' CE1' HD21 ' B' ' 26' ' ' LEU . 50.9 t80 -119.48 96.22 5.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.985 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 2.1 t -130.99 68.1 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.647 HD21 ' CE1' ' B' ' 24' ' ' PHE . 4.5 pp . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.245 -179.933 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.994 0 N-CA-C 111.009 -0.836 . . . . 0.0 111.009 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 4.4 m-30 -114.7 156.15 25.31 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 0.745 . . . . 0.0 110.992 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 13.5 mttt -123.39 98.79 6.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.444 1.09 . . . . 0.0 109.317 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 33.6 m -122.35 145.68 48.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.155 . . . . 0.0 108.311 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -144.35 130.37 19.47 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.564 1.165 . . . . 0.0 110.272 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . 0.435 HG12 ' CG ' ' A' ' 29' ' ' TYR . 91.8 mt -107.6 97.07 5.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.5 1.125 . . . . 0.0 109.337 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.407 HD23 ' HA ' ' B' ' 34' ' ' LEU . 5.1 mt -126.52 118.15 24.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.28 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 109.267 179.996 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.406 ' O ' HD22 ' A' ' 14' ' ' LEU . . . . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.406 HD22 ' O ' ' A' ' 13' ' ' ALA . 1.2 mm? -126.8 166.55 17.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 0.0 109.348 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 44.5 t-20 -104.59 103.6 13.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.456 1.097 . . . . 0.0 109.328 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.425 0 O-C-N 124.422 1.076 . . . . 0.0 110.362 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 27.8 m -80.72 152.0 4.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.344 179.945 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -117.83 161.56 19.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.418 1.074 . . . . 0.0 110.306 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.5 138.71 53.69 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.459 1.1 . . . . 0.0 109.307 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 63.9 m95 -121.55 73.94 1.09 Allowed 'General case' 0 C--N 1.326 -0.444 0 N-CA-C 108.039 -1.097 . . . . 0.0 108.039 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 4.2 t-160 -103.43 98.28 8.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.608 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.745 ' CE2' HD12 ' A' ' 26' ' ' LEU . 72.4 t80 -119.14 110.46 17.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.559 1.162 . . . . 0.0 110.955 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.425 HG12 ' HA ' ' A' ' 30' ' ' LYS . 7.1 m -123.12 104.08 13.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.084 . . . . 0.0 109.31 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.745 HD12 ' CE2' ' A' ' 24' ' ' PHE . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.339 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.026 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . 0.581 ' CD2' HD12 ' B' ' 33' ' ' ILE . 7.1 m-85 -103.41 158.59 16.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.57 0.806 . . . . 0.0 111.007 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.425 ' HA ' HG12 ' A' ' 25' ' ' VAL . 0.1 OUTLIER -135.41 99.86 4.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.275 -179.951 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -108.15 132.75 53.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.428 1.08 . . . . 0.0 108.309 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . 0.717 ' CG ' ' OE2' ' A' ' 32' ' ' GLU . . . -133.18 107.84 8.43 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 110.239 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 47.1 mt -123.3 97.52 4.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 109.304 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.593 HD13 ' N ' ' A' ' 35' ' ' ALA . 1.6 tm? -106.02 121.53 44.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.147 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.593 ' N ' HD13 ' A' ' 34' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.402 1.064 . . . . 0.0 109.317 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 11.3 t . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.348 -0.242 . . . . 0.0 110.348 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -106.34 99.16 8.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 109.34 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -117.5 135.15 54.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.573 1.171 . . . . 0.0 109.335 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 18.3 p-10 -102.32 128.17 49.0 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.544 1.153 . . . . 0.0 109.253 -179.935 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . 0.592 ' O ' HG23 ' B' ' 16' ' ' THR . 6.5 t . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 110.291 -179.933 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.25 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 79.5 t -116.88 122.85 70.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 109.333 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . 0.64 ' CG ' ' HB3' ' B' ' 35' ' ' ALA . 0.3 OUTLIER -115.02 123.03 48.02 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.131 . . . . 0.0 110.314 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 4.3 mttp -125.58 119.43 28.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.139 . . . . 0.0 109.336 179.943 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 12.7 m95 -117.86 122.45 43.37 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 107.962 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -115.88 121.98 43.99 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.083 . . . . 0.0 109.583 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 16.5 t80 -122.05 96.81 5.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.471 1.107 . . . . 0.0 110.99 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 16.6 t -104.53 132.27 51.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 12.0 mt . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.327 179.956 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.965 0 N-CA-C 111.009 -0.836 . . . . 0.0 111.009 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 2.1 m-85 -66.58 112.88 4.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 0.785 . . . . 0.0 111.008 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 11.6 ttmt -112.35 92.23 3.95 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.123 . . . . 0.0 109.278 -179.936 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 8.7 t -118.25 123.76 46.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 108.27 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 1.3 pm0 -116.85 136.15 53.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 110.279 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . 0.581 HD12 ' CD2' ' A' ' 29' ' ' TYR . 6.1 mm -109.78 128.19 66.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.428 1.08 . . . . 0.0 109.312 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 6.8 tt -115.92 141.58 47.91 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.429 1.081 . . . . 0.0 109.255 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . 0.64 ' HB3' ' CG ' ' B' ' 20' ' ' GLN . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.295 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -143.68 68.7 1.28 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.589 1.181 . . . . 0.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.6 p30 -108.36 123.61 49.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . 0.58 ' O ' HG12 ' A' ' 19' ' ' VAL . 25.3 p . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.397 1.06 . . . . 0.0 110.434 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.58 HG12 ' O ' ' A' ' 16' ' ' THR . 2.9 p -106.93 170.02 2.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.502 1.126 . . . . 0.0 109.327 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . 0.452 ' H ' HG22 ' A' ' 19' ' ' VAL . 0.1 OUTLIER -149.35 72.65 1.16 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.549 ' NZ ' ' HB3' ' A' ' 35' ' ' ALA . 2.1 mmtp -129.46 142.75 50.71 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.557 1.161 . . . . 0.0 109.275 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -108.47 156.42 19.49 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.999 -1.111 . . . . 0.0 107.999 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.466 ' CD2' ' O ' ' A' ' 23' ' ' HIS . 1.0 OUTLIER -129.43 109.79 11.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.658 179.912 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 62.4 t80 -116.97 136.01 53.26 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.473 1.108 . . . . 0.0 110.996 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.539 HG13 ' HB2' ' A' ' 30' ' ' LYS . 4.1 t -120.53 142.65 35.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.458 1.099 . . . . 0.0 109.292 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.286 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.041 0 N-CA-C 110.974 -0.85 . . . . 0.0 110.974 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . 0.609 ' CD2' HD12 ' B' ' 33' ' ' ILE . 6.3 m-85 -83.01 120.37 25.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.481 0.754 . . . . 0.0 111.028 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.539 ' HB2' HG13 ' A' ' 25' ' ' VAL . 0.6 OUTLIER -119.74 135.46 54.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.453 1.096 . . . . 0.0 109.319 179.983 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -127.63 125.71 40.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 108.319 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -127.24 133.1 50.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.103 . . . . 0.0 110.324 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.579 HD13 ' CE2' ' B' ' 29' ' ' TYR . 81.4 mt -126.43 66.39 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.544 ' HA ' ' CG ' ' A' ' 21' ' ' LYS . 0.2 OUTLIER -103.77 151.67 22.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 179.974 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.549 ' HB3' ' NZ ' ' A' ' 21' ' ' LYS . . . . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.531 1.144 . . . . 0.0 109.288 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 19.0 m . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.341 -0.244 . . . . 0.0 110.341 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . 0.503 ' HB2' ' CE3' ' B' ' 22' ' ' TRP . . . -107.71 106.61 17.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.225 -179.953 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -120.63 136.13 54.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.429 1.081 . . . . 0.0 109.286 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 21.9 p-10 -102.73 89.51 3.51 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.427 1.079 . . . . 0.0 109.298 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 5.4 t . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 110.378 -179.955 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 32.1 m -90.66 163.57 2.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 109.293 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -104.94 163.65 12.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.347 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.49 97.19 4.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.105 . . . . 0.0 109.317 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . 0.503 ' CE3' ' HB2' ' B' ' 13' ' ' ALA . 30.9 t-105 -114.15 118.98 35.54 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 8.4 p-80 -105.43 136.33 45.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.552 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . 0.499 ' CE2' HD12 ' B' ' 26' ' ' LEU . 5.3 t80 -131.28 110.33 11.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 111.007 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . 0.804 HG12 ' HA ' ' B' ' 30' ' ' LYS . 31.9 m -126.2 93.89 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 0.0 109.33 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.499 HD12 ' CE2' ' B' ' 24' ' ' PHE . 8.4 mt . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 109.274 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.919 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . 0.579 ' CE2' HD13 ' A' ' 33' ' ' ILE . 8.7 m-85 -119.11 147.57 44.02 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.492 0.76 . . . . 0.0 110.952 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . 0.804 ' HA ' HG12 ' B' ' 25' ' ' VAL . 4.1 tptt -124.33 83.17 2.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.319 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 6.7 t -109.57 130.03 55.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.148 . . . . 0.0 108.33 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 19.2 tt0 -118.32 137.88 52.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 110.247 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . 0.609 HD12 ' CD2' ' A' ' 29' ' ' TYR . 41.0 mm -119.97 111.51 32.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.161 . . . . 0.0 109.299 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -114.05 81.52 1.55 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.285 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.31 179.936 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -131.54 137.31 48.43 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.474 1.109 . . . . 0.0 109.288 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -110.98 128.07 55.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 1.143 . . . . 0.0 109.317 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . 0.404 ' O ' HG22 ' A' ' 16' ' ' THR . 28.5 m . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 110.441 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.342 -0.614 . . . . 0.0 109.342 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 24.9 m -75.06 161.09 4.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -126.76 163.09 24.3 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.539 1.149 . . . . 0.0 110.316 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 26.8 tttt -132.58 148.62 52.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.558 1.161 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 35.7 p-90 -124.99 109.19 12.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 107.984 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.481 ' CE1' ' CD ' ' A' ' 32' ' ' GLU . 5.5 t60 -101.75 106.28 17.27 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.532 1.145 . . . . 0.0 109.612 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.938 ' CZ ' HD21 ' A' ' 26' ' ' LEU . 44.6 t80 -121.08 84.61 2.26 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.476 1.11 . . . . 0.0 110.959 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.754 ' O ' HG13 ' A' ' 25' ' ' VAL . 10.0 p -118.44 75.36 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.318 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.938 HD21 ' CZ ' ' A' ' 24' ' ' PHE . 2.4 pp . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 109.276 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.0 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . 0.567 ' CD2' HD12 ' B' ' 33' ' ' ILE . 3.5 m-85 -129.58 105.15 7.87 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 0.751 . . . . 0.0 110.981 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.554 ' HA ' HG23 ' A' ' 25' ' ' VAL . 0.4 OUTLIER -104.11 91.02 3.77 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 43.1 t -133.23 114.42 13.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.427 1.079 . . . . 0.0 108.403 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . 0.481 ' CD ' ' CE1' ' A' ' 23' ' ' HIS . 15.5 mt-10 -120.88 120.62 36.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 110.314 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.62 HD12 ' CD2' ' B' ' 29' ' ' TYR . 45.9 mm -119.23 140.34 43.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 109.261 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.2 pp -122.93 147.02 47.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.563 1.164 . . . . 0.0 109.304 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.304 179.967 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 15.0 t . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -111.58 92.69 4.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.449 1.093 . . . . 0.0 109.238 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 9.4 tp -121.57 89.89 3.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.58 1.175 . . . . 0.0 109.265 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 7.0 p-10 -113.91 70.78 0.73 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.15 . . . . 0.0 109.309 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 5.3 t . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.115 . . . . 0.0 110.421 -179.964 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.236 -0.653 . . . . 0.0 109.236 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 12.2 p -68.24 139.2 21.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.604 1.19 . . . . 0.0 109.272 -179.909 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . 0.516 ' O ' ' CE ' ' B' ' 21' ' ' LYS . 3.2 tt0 -159.53 85.13 0.77 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.425 1.078 . . . . 0.0 110.321 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . 0.536 ' CG ' ' HA ' ' B' ' 34' ' ' LEU . 16.7 mmtt -139.09 164.46 29.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.126 . . . . 0.0 109.34 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -113.81 125.03 53.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 108.097 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . 0.429 ' O ' ' CG ' ' B' ' 23' ' ' HIS . 0.8 OUTLIER -123.48 92.6 3.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.623 -179.982 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . 0.748 ' CZ ' HD12 ' B' ' 26' ' ' LEU . 11.9 t80 -123.77 106.99 10.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 111.014 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . 0.445 ' O ' HG22 ' B' ' 25' ' ' VAL . 5.0 p -124.55 66.12 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.748 HD12 ' CZ ' ' B' ' 24' ' ' PHE . 44.9 mt . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.391 1.057 . . . . 0.0 109.268 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.975 0 N-CA-C 111.021 -0.831 . . . . 0.0 111.021 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . 0.62 ' CD2' HD12 ' A' ' 33' ' ' ILE . 3.4 m-85 -134.61 110.87 9.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 0.759 . . . . 0.0 110.998 -179.946 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 2.1 ttpp -105.49 90.78 3.52 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 179.947 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 15.7 t -125.23 117.64 24.27 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.119 . . . . 0.0 108.247 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -125.54 100.43 6.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.426 1.079 . . . . 0.0 110.317 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . 0.567 HD12 ' CD2' ' A' ' 29' ' ' TYR . 21.9 mm -106.47 73.6 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 109.253 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.536 ' HA ' ' CG ' ' B' ' 21' ' ' LYS . 0.2 OUTLIER -111.43 153.36 26.21 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.577 1.173 . . . . 0.0 109.317 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . 0.459 ' HB3' ' HE3' ' B' ' 21' ' ' LYS . . . . . . . . 0 C--N 1.324 -0.535 0 O-C-N 124.562 1.164 . . . . 0.0 109.321 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.935 ' HB2' ' HB3' ' A' ' 22' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 4.1 pp -101.64 133.26 46.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.406 1.066 . . . . 0.0 109.305 179.948 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.1 p30 -106.66 92.72 4.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.32 179.945 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 30.2 p . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 110.34 -179.989 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.237 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 3.2 m -133.06 142.42 42.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 8.2 tm0? -143.47 93.33 2.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 110.308 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.579 ' O ' ' HB1' ' A' ' 13' ' ' ALA . 0.1 OUTLIER -133.5 153.74 51.39 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.423 1.077 . . . . 0.0 109.335 -179.973 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . 0.935 ' HB3' ' HB2' ' A' ' 13' ' ' ALA . 8.8 p-90 -123.8 124.78 43.43 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 108.056 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 2.4 t-160 -116.76 102.7 9.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.611 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.786 ' CE2' HD11 ' A' ' 26' ' ' LEU . 10.3 t80 -122.82 107.97 12.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 110.966 -179.929 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 6.9 p -112.99 136.96 47.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.267 -179.945 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.786 HD11 ' CE2' ' A' ' 24' ' ' PHE . 2.0 mp . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.437 1.086 . . . . 0.0 109.293 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 N-CA-C 110.971 -0.852 . . . . 0.0 110.971 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . 0.568 ' CD1' HG12 ' B' ' 33' ' ' ILE . 3.3 m-85 -76.96 102.24 6.33 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.46 0.741 . . . . 0.0 111.002 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 12.2 ttmt -114.53 112.39 22.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.446 1.091 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -127.62 96.17 4.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 108.349 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -113.33 125.36 54.19 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.546 1.154 . . . . 0.0 110.24 -179.945 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 2.7 mp -130.28 122.76 54.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 109.271 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -114.43 139.92 49.12 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 109.281 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.258 179.97 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 28.1 p . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.418 -0.216 . . . . 0.0 110.418 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -125.85 122.64 36.7 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.459 1.099 . . . . 0.0 109.257 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 1.2 mm? -108.68 139.79 42.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.43 1.081 . . . . 0.0 109.226 -179.944 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 25.0 p-10 -99.54 136.05 40.04 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.271 179.94 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . 0.716 ' O ' HG23 ' B' ' 16' ' ' THR . 15.3 t . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 110.485 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.238 -0.652 . . . . 0.0 109.238 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 7.4 m -74.64 162.11 4.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.265 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 43.9 mt-30 -124.2 147.12 48.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.163 . . . . 0.0 110.273 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 28.0 pttt -134.74 130.9 36.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 2.7 p90 -126.37 92.8 3.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 108.016 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 31.1 p-80 -106.91 129.48 54.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.449 1.093 . . . . 0.0 109.561 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 56.9 t80 -125.54 100.31 6.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 110.925 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 20.8 m -101.11 138.25 25.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 109.366 179.905 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 7.6 mt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.608 1.192 . . . . 0.0 109.284 -179.97 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.016 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 4.6 m-85 -77.37 109.3 11.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 0.776 . . . . 0.0 111.013 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 1.6 mttm -111.7 91.02 3.5 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.565 1.165 . . . . 0.0 109.369 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -114.02 101.54 9.34 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 108.267 -179.922 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -126.37 136.04 52.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 110.245 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . 0.568 HG12 ' CD1' ' A' ' 29' ' ' TYR . 3.3 mp -133.18 148.91 31.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.098 . . . . 0.0 109.362 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -118.87 128.0 54.03 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.539 1.149 . . . . 0.0 109.354 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.408 1.068 . . . . 0.0 109.255 -179.917 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.414 ' O ' HG13 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -146.06 67.04 1.19 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.544 1.153 . . . . 0.0 109.278 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 19.0 p-10 -123.0 105.12 9.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.367 179.931 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . 0.572 HG23 ' O ' ' A' ' 16' ' ' THR . 9.7 t . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 0.0 110.416 -179.942 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.414 HG13 ' O ' ' A' ' 14' ' ' LEU . 13.3 p -111.04 150.89 13.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.544 1.153 . . . . 0.0 109.279 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -134.97 77.57 1.69 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.455 1.097 . . . . 0.0 110.346 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.408 ' O ' ' HG3' ' A' ' 21' ' ' LYS . 14.5 ptmt -113.56 76.12 0.96 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.458 1.099 . . . . 0.0 109.258 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . 0.65 ' O ' ' CD1' ' A' ' 22' ' ' TRP . 0.1 OUTLIER -132.83 72.29 1.49 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.137 . . . . 0.0 107.979 -179.938 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.584 ' HB2' ' HA ' ' A' ' 32' ' ' GLU . 0.2 OUTLIER -98.37 175.39 6.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 0.0 109.623 179.972 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.543 ' CZ ' ' HB2' ' A' ' 26' ' ' LEU . 2.8 t80 -134.29 119.76 19.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 110.973 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 6.2 p -100.64 150.47 5.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.543 ' HB2' ' CZ ' ' A' ' 24' ' ' PHE . 1.2 tm? . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.133 . . . . 0.0 109.348 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 N-CA-C 111.02 -0.832 . . . . 0.0 111.02 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 6.2 m-85 -75.2 102.08 4.85 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 0.765 . . . . 0.0 110.988 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.416 ' O ' ' SG ' ' B' ' 31' ' ' CYS . 1.3 ptpt -129.1 137.81 51.46 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.095 . . . . 0.0 109.295 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -132.26 93.93 3.36 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.453 1.096 . . . . 0.0 108.392 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . 0.584 ' HA ' ' HB2' ' A' ' 23' ' ' HIS . 4.2 pm0 -89.15 150.99 22.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 110.321 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.431 ' O ' HG22 ' A' ' 33' ' ' ILE . 97.0 mt -135.86 78.45 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.503 1.127 . . . . 0.0 109.313 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.448 ' HG ' ' N ' ' A' ' 35' ' ' ALA . 0.2 OUTLIER -110.56 146.68 35.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.42 1.075 . . . . 0.0 109.317 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.448 ' N ' ' HG ' ' A' ' 34' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.28 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.2 t . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.41 -0.218 . . . . 0.0 110.41 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -116.74 144.76 44.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.384 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -113.93 108.15 16.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.429 1.081 . . . . 0.0 109.342 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -123.9 91.06 3.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.562 1.164 . . . . 0.0 109.284 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . 0.616 ' O ' HG22 ' B' ' 19' ' ' VAL . 60.4 p . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 110.379 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . 0.616 HG22 ' O ' ' B' ' 16' ' ' THR . 30.4 m -119.84 130.62 73.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 109.294 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 18.5 tt0 -123.76 102.4 7.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.167 . . . . 0.0 110.311 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . 0.412 ' O ' ' HG3' ' B' ' 21' ' ' LYS . 0.4 OUTLIER -127.84 100.2 5.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . 0.608 ' CZ2' ' CD1' ' B' ' 24' ' ' PHE . 0.1 OUTLIER -122.31 122.33 38.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 108.036 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 3.3 p-80 -114.49 123.84 50.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 109.659 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . 0.624 ' CE2' HD12 ' B' ' 26' ' ' LEU . 0.8 OUTLIER -128.89 118.43 22.66 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 110.98 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . 0.415 HG13 ' O ' ' B' ' 29' ' ' TYR . 40.1 t -123.74 92.05 2.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.624 HD12 ' CE2' ' B' ' 24' ' ' PHE . 13.2 mt . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.443 1.089 . . . . 0.0 109.313 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.047 0 N-CA-C 110.934 -0.866 . . . . 0.0 110.934 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . 0.417 ' CD1' HG23 ' A' ' 33' ' ' ILE . 13.2 m-85 -130.79 154.28 48.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 0.772 . . . . 0.0 110.97 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 1.5 mtmp? -122.65 103.99 9.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.122 . . . . 0.0 109.352 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . 0.416 ' SG ' ' O ' ' A' ' 30' ' ' LYS . 4.7 t -119.71 128.92 54.24 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.448 1.092 . . . . 0.0 108.299 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -133.38 114.08 13.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.46 1.1 . . . . 0.0 110.243 -179.913 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 15.1 mt -107.24 108.08 24.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.419 1.074 . . . . 0.0 109.335 179.951 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.4 pp -105.65 148.62 27.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.467 1.105 . . . . 0.0 109.354 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.452 1.095 . . . . 0.0 109.305 -179.986 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -105.58 116.07 31.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.31 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 27.7 t-20 -83.7 116.6 22.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.156 . . . . 0.0 109.275 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.8 m . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.377 179.987 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 8.0 p -67.14 134.65 29.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 109.292 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 8.4 pt20 -99.85 151.7 20.98 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.139 . . . . 0.0 110.229 -179.933 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 6.3 mttt -135.59 135.05 39.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . 0.437 ' CZ3' ' HB2' ' A' ' 24' ' ' PHE . 1.9 p-90 -120.84 122.99 41.47 Favored 'General case' 0 C--N 1.326 -0.443 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 6.1 p-80 -94.54 134.14 37.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.088 . . . . 0.0 109.593 179.94 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.437 ' HB2' ' CZ3' ' A' ' 22' ' ' TRP . 69.4 t80 -135.59 95.59 3.28 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.434 1.084 . . . . 0.0 110.944 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.565 HG13 ' O ' ' A' ' 29' ' ' TYR . 28.1 t -110.4 138.68 37.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.427 HD23 ' HA ' ' A' ' 26' ' ' LEU . 6.8 mt . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.128 . . . . 0.0 109.311 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 111.026 -0.83 . . . . 0.0 111.026 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . 0.578 ' CD2' HD12 ' B' ' 33' ' ' ILE . 45.9 m-85 -77.74 112.05 14.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 0.762 . . . . 0.0 111.025 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 2.0 tttt -136.52 102.0 4.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.296 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.519 ' HB2' ' HA ' ' B' ' 31' ' ' CYS . 0.0 OUTLIER -155.64 166.44 33.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 108.32 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . 0.468 ' N ' ' SG ' ' A' ' 31' ' ' CYS . 0.8 OUTLIER -147.64 164.69 32.71 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 1.141 . . . . 0.0 110.259 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 75.9 mt -135.29 143.73 36.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.311 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 2.8 pp -115.57 129.73 56.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.241 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.424 0 O-C-N 124.479 1.112 . . . . 0.0 109.254 -179.977 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 12.4 m . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.351 -0.24 . . . . 0.0 110.351 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -123.35 124.48 43.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.356 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -113.78 127.32 55.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.51 1.131 . . . . 0.0 109.279 -179.955 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 21.8 m-20 -113.29 132.02 55.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.333 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 3.3 t . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 110.336 179.999 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 21.8 m -68.44 148.79 11.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.513 1.133 . . . . 0.0 109.248 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -126.88 148.52 50.0 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.5 1.125 . . . . 0.0 110.354 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 11.4 tmtt? -111.36 74.68 0.88 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.599 1.187 . . . . 0.0 109.293 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . 0.413 ' O ' ' CD1' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -114.19 127.94 56.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 107.964 -179.985 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 73.4 t60 -100.79 161.64 13.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.11 . . . . 0.0 109.624 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . 0.539 ' CZ ' HD11 ' B' ' 26' ' ' LEU . 10.2 t80 -152.75 120.86 6.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.577 1.173 . . . . 0.0 110.978 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 9.6 p -130.37 131.46 65.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.543 1.152 . . . . 0.0 109.345 179.932 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.539 HD11 ' CZ ' ' B' ' 24' ' ' PHE . 26.8 mt . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.449 1.093 . . . . 0.0 109.281 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.936 0 N-CA-C 111.016 -0.834 . . . . 0.0 111.016 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 6.8 m-85 -77.09 126.08 30.37 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.434 0.726 . . . . 0.0 111.03 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 5.0 ttpt -128.9 94.01 3.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 109.308 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . 0.519 ' HA ' ' HB2' ' A' ' 31' ' ' CYS . 0.1 OUTLIER -111.42 147.39 35.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 108.29 179.995 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . 0.486 ' OE1' HD22 ' B' ' 34' ' ' LEU . 48.5 tt0 -147.65 145.41 28.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.286 179.929 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . 0.578 HD12 ' CD2' ' A' ' 29' ' ' TYR . 3.6 mm -122.8 89.3 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 109.3 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.486 HD22 ' OE1' ' B' ' 32' ' ' GLU . 0.7 OUTLIER -113.7 131.69 56.08 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.488 1.117 . . . . 0.0 109.291 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.491 1.12 . . . . 0.0 109.279 179.974 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.245 -0.65 . . . . 0.0 109.245 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -123.74 114.64 20.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.569 1.168 . . . . 0.0 109.242 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.9 m-20 -100.47 81.08 2.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.235 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . 0.408 ' O ' ' CG2' ' A' ' 16' ' ' THR . 1.1 t . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 110.379 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.266 -0.642 . . . . 0.0 109.266 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 17.9 m -65.48 165.87 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.438 1.087 . . . . 0.0 109.329 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.6 pp0? -132.57 164.28 26.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.118 . . . . 0.0 110.356 179.938 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 12.4 ttpt -115.86 141.78 47.64 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.565 1.166 . . . . 0.0 109.267 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . 0.457 ' HD1' HG22 ' A' ' 33' ' ' ILE . 0.1 OUTLIER -126.12 114.48 18.43 Favored 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 107.991 -1.114 . . . . 0.0 107.991 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -92.08 150.36 21.0 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.097 . . . . 0.0 109.573 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.568 ' CD2' ' O ' ' A' ' 24' ' ' PHE . 40.8 t80 -165.21 73.66 0.21 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 111.069 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.606 HG12 ' HA ' ' A' ' 30' ' ' LYS . 24.9 m -112.0 102.11 13.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.25 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.595 ' O ' HD12 ' A' ' 26' ' ' LEU . 3.6 pp . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 109.308 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.04 0 N-CA-C 111.006 -0.838 . . . . 0.0 111.006 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . 0.581 ' CE2' HG21 ' B' ' 33' ' ' ILE . 6.8 m-85 -114.06 163.91 14.53 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 0.771 . . . . 0.0 111.019 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.606 ' HA ' HG12 ' A' ' 25' ' ' VAL . 5.1 mttm -132.85 112.81 12.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 33.6 m -129.04 125.06 36.47 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.493 1.121 . . . . 0.0 108.299 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -137.71 116.66 12.41 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.428 1.08 . . . . 0.0 110.274 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.6 HD12 ' CD2' ' B' ' 29' ' ' TYR . 7.1 tt -108.72 153.47 10.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 109.262 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 2.4 mm? -122.9 80.32 1.74 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.103 . . . . 0.0 109.303 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.578 1.174 . . . . 0.0 109.28 179.983 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 12.4 t . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.367 -0.235 . . . . 0.0 110.367 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . 0.813 ' HB2' ' CE3' ' B' ' 22' ' ' TRP . . . -93.45 69.98 4.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.552 1.158 . . . . 0.0 109.308 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 1.1 mm? -114.93 123.57 49.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 49.2 t-20 -74.13 115.59 13.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.555 1.159 . . . . 0.0 109.321 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 20.7 m . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 110.343 -179.967 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 35.4 m -79.53 147.29 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.423 1.077 . . . . 0.0 109.334 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -118.4 162.35 18.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.421 1.076 . . . . 0.0 110.312 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.2 tttt -132.56 112.32 11.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.151 . . . . 0.0 109.286 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . 0.813 ' CE3' ' HB2' ' B' ' 13' ' ' ALA . 19.4 t-105 -126.72 93.69 3.85 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 107.932 -1.136 . . . . 0.0 107.932 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 7.0 t-160 -106.27 106.44 16.95 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.53 1.143 . . . . 0.0 109.566 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . 0.599 ' CD2' HD12 ' B' ' 26' ' ' LEU . 1.4 t80 -118.68 109.01 15.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 0.0 111.031 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . 0.416 HG13 ' O ' ' B' ' 25' ' ' VAL . 7.3 p -124.16 68.03 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.325 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.784 ' C ' HD22 ' B' ' 26' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.63 1.206 . . . . 0.0 109.271 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.065 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . 0.6 ' CD2' HD12 ' A' ' 33' ' ' ILE . 0.2 OUTLIER -122.65 110.66 15.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.563 0.802 . . . . 0.0 110.961 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.9 97.46 10.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.604 1.19 . . . . 0.0 109.302 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 4.7 t -128.91 134.26 48.19 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.471 1.107 . . . . 0.0 108.292 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 11.7 pt-20 -141.94 142.87 33.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 110.261 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . 0.581 HG21 ' CE2' ' A' ' 29' ' ' TYR . 0.0 OUTLIER -127.37 123.7 62.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.536 1.147 . . . . 0.0 109.297 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -132.76 148.34 52.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.352 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.248 -179.959 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.303 -0.629 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 38.3 mt -124.01 161.18 26.02 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 109.374 179.916 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 69.3 m-20 -123.01 94.18 4.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 109.34 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.42 1.075 . . . . 0.0 110.379 -179.949 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 66.1 t -101.15 134.95 39.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 109.222 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -116.52 152.41 34.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.551 1.157 . . . . 0.0 110.287 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 19.3 mttt -122.46 108.0 12.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.558 1.161 . . . . 0.0 109.277 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . 0.63 ' HD1' HG22 ' A' ' 33' ' ' ILE . 2.6 t-105 -115.09 102.71 10.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 108.028 179.911 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 34.5 p-80 -127.1 106.51 9.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.436 1.085 . . . . 0.0 109.579 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.425 ' O ' ' CD2' ' A' ' 24' ' ' PHE . 84.4 t80 -127.18 85.27 2.35 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.449 1.093 . . . . 0.0 110.986 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.574 ' O ' HG23 ' A' ' 25' ' ' VAL . 12.7 m -125.78 108.24 19.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.581 1.176 . . . . 0.0 109.347 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.656 HD12 ' O ' ' A' ' 26' ' ' LEU . 3.5 pp . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . 0.582 ' O ' ' CD2' ' A' ' 29' ' ' TYR . . . . . . . . 0 CA--C 1.531 1.032 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . 0.582 ' CD2' ' O ' ' A' ' 28' ' ' GLY . 0.3 OUTLIER 167.71 168.59 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 0.763 . . . . 0.0 110.95 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 11.0 mtpt -146.6 93.47 2.3 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.553 1.158 . . . . 0.0 109.258 -179.943 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 3.0 t -129.02 129.59 45.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.412 1.07 . . . . 0.0 108.296 179.928 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -148.44 109.78 4.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.45 1.094 . . . . 0.0 110.23 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.787 HD12 ' CD2' ' B' ' 29' ' ' TYR . 6.1 tt -98.09 137.11 26.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.446 1.091 . . . . 0.0 109.298 179.946 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -122.15 66.8 0.92 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 109.224 -179.926 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.456 1.097 . . . . 0.0 109.303 179.995 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 48.1 m . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.422 -0.214 . . . . 0.0 110.422 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -119.9 87.55 2.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.532 1.145 . . . . 0.0 109.319 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -117.84 132.7 56.41 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.489 1.118 . . . . 0.0 109.237 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 9.0 t-20 -117.71 97.09 5.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.446 1.091 . . . . 0.0 109.345 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 18.8 m . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 110.405 -179.996 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.253 -0.647 . . . . 0.0 109.253 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 70.2 t -109.05 104.13 16.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.447 1.092 . . . . 0.0 109.287 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 2.6 tt0 -113.04 110.72 20.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.087 . . . . 0.0 110.297 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 20.4 tptt -123.14 109.97 14.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 0.0 109.32 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . 0.712 ' HD1' HG22 ' B' ' 33' ' ' ILE . 9.9 t-105 -116.73 95.02 4.84 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.145 . . . . 0.0 108.029 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 6.9 t60 -117.4 95.14 4.83 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.429 1.08 . . . . 0.0 109.592 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 83.5 t80 -127.06 139.49 52.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 110.972 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 13.0 p -117.47 129.08 74.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.36 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 109.332 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.06 0 N-CA-C 110.982 -0.847 . . . . 0.0 110.982 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . 0.787 ' CD2' HD12 ' A' ' 33' ' ' ILE . 5.9 m-85 -82.92 118.38 23.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 0.763 . . . . 0.0 111.013 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 2.4 mttp -110.78 108.52 18.4 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.455 1.097 . . . . 0.0 109.26 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 75.1 m -110.46 107.4 17.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 108.377 179.908 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 27.0 tt0 -129.08 115.52 17.87 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.14 . . . . 0.0 110.347 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . 0.712 HG22 ' HD1' ' B' ' 22' ' ' TRP . 6.3 tt -119.21 128.02 75.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.303 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -113.65 143.57 44.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 109.276 -179.954 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.423 HD12 ' O ' ' A' ' 14' ' ' LEU . 1.0 OUTLIER -109.07 65.92 0.62 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.305 179.973 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 19.2 p30 -129.68 132.29 46.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 109.227 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.9 t . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.541 1.151 . . . . 0.0 110.394 -179.983 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 70.3 t -115.25 146.8 19.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 109.28 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . 0.777 ' HB3' ' HB2' ' A' ' 35' ' ' ALA . 19.1 tt0 -122.38 89.1 3.05 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.526 1.141 . . . . 0.0 110.287 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.462 ' HD3' ' CD1' ' A' ' 34' ' ' LEU . 0.8 OUTLIER -110.92 98.76 7.8 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.502 1.126 . . . . 0.0 109.339 179.953 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . 0.545 ' CD1' ' O ' ' A' ' 22' ' ' TRP . 0.6 OUTLIER -139.01 99.78 3.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 108.016 -179.974 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 2.8 p-80 -100.43 163.2 12.48 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.562 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 15.7 t80 -131.2 112.56 12.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 179.939 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.448 HG23 ' HG2' ' A' ' 30' ' ' LYS . 9.0 p -102.59 141.44 18.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 109.344 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 109.272 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.946 0 N-CA-C 111.04 -0.824 . . . . 0.0 111.04 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . 0.724 ' CD2' HD12 ' B' ' 33' ' ' ILE . 8.8 m-85 -72.53 112.84 8.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.431 0.724 . . . . 0.0 111.021 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.448 ' HG2' HG23 ' A' ' 25' ' ' VAL . 8.1 mtmt -118.58 126.13 51.3 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.387 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 5.1 t -130.51 122.01 26.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 108.288 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -114.82 134.52 55.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 110.289 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 88.8 mt -127.17 134.03 66.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.462 ' CD1' ' HD3' ' A' ' 21' ' ' LYS . 4.5 mm? -111.6 168.93 9.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 109.295 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.777 ' HB2' ' HB3' ' A' ' 20' ' ' GLN . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.583 1.177 . . . . 0.0 109.28 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.0 m . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.442 -0.206 . . . . 0.0 110.442 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . 0.469 ' HB1' ' CZ3' ' B' ' 22' ' ' TRP . . . -119.52 90.34 3.31 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.13 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 6.8 tp -122.42 167.33 13.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 30.3 t30 -112.8 129.4 56.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.107 . . . . 0.0 109.318 179.946 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 13.0 m . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.522 1.139 . . . . 0.0 110.433 -179.99 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 7.0 p -94.8 144.84 8.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.243 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . 0.492 ' HG3' ' CE2' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -118.9 168.26 10.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 110.36 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -122.43 137.92 54.71 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.469 1.106 . . . . 0.0 109.331 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . 0.492 ' CE2' ' HG3' ' B' ' 20' ' ' GLN . 8.7 m95 -120.58 141.62 50.13 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.552 1.157 . . . . 0.0 107.975 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -129.06 108.9 10.75 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.528 1.143 . . . . 0.0 109.611 179.944 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 88.3 t80 -123.85 91.73 3.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 110.952 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . 0.412 ' O ' HD22 ' B' ' 26' ' ' LEU . 13.2 p -114.64 121.08 66.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.245 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.412 HD22 ' O ' ' B' ' 25' ' ' VAL . 3.8 mm? . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 179.936 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.0 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 5.3 m-85 -72.23 107.39 4.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.532 0.783 . . . . 0.0 111.057 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 7.5 tttt -117.33 96.12 5.27 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.546 1.153 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 34.5 m -120.31 130.4 54.43 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.536 1.147 . . . . 0.0 108.321 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -113.22 140.02 48.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.31 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . 0.724 HD12 ' CD2' ' A' ' 29' ' ' TYR . 23.5 mm -116.47 101.42 12.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 -179.932 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.53 HD23 ' H ' ' B' ' 34' ' ' LEU . 2.0 pt? -118.39 130.03 55.75 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 -179.951 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.352 179.964 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 55.9 mt -141.3 141.15 33.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 109.255 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 33.8 p30 -129.91 71.19 1.44 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.146 . . . . 0.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 23.1 p . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.451 1.095 . . . . 0.0 110.414 -179.978 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.341 -0.614 . . . . 0.0 109.341 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -120.18 97.58 5.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.116 . . . . 0.0 109.305 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -109.56 113.57 26.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 0.0 110.28 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 2.2 ptmt -128.94 74.2 1.56 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.426 1.079 . . . . 0.0 109.334 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . 0.499 ' CD1' ' O ' ' A' ' 22' ' ' TRP . 0.1 OUTLIER -106.25 97.99 7.73 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.019 -1.104 . . . . 0.0 108.019 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 8.8 t-160 -104.94 111.85 24.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.596 1.185 . . . . 0.0 109.613 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 11.3 t80 -127.03 134.21 50.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 111.002 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 3.6 m -126.06 128.41 71.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.592 1.183 . . . . 0.0 109.288 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.458 1.099 . . . . 0.0 109.324 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.053 0 N-CA-C 110.979 -0.848 . . . . 0.0 110.979 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . 0.617 ' CD2' HD12 ' B' ' 33' ' ' ILE . 31.7 m-85 -104.63 93.96 5.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.575 0.809 . . . . 0.0 110.978 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -123.5 144.49 49.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 6.5 m -130.3 132.41 45.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 108.332 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 29.6 tt0 -127.0 131.9 50.91 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.529 1.143 . . . . 0.0 110.348 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.51 HG13 ' CG ' ' B' ' 29' ' ' TYR . 0.0 OUTLIER -132.4 121.28 45.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -127.87 164.52 22.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.355 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.282 -179.906 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.1 m . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.407 -0.22 . . . . 0.0 110.407 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -117.13 116.44 27.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.361 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -114.7 100.9 8.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 109.305 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.9 m120 -118.46 82.43 1.85 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 109.278 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 2.4 m . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 110.396 -179.997 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 64.1 t -109.54 127.88 65.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 109.252 -179.938 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -118.04 102.0 8.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 110.303 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . 0.454 ' HG2' HD12 ' B' ' 34' ' ' LEU . 35.5 mtpt -115.97 86.43 2.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.442 1.089 . . . . 0.0 109.279 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 38.4 t-105 -117.88 145.89 44.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 108.016 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -125.05 121.95 35.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 109.626 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . 0.486 ' CD1' ' N ' ' B' ' 25' ' ' VAL . 5.6 t80 -129.26 148.98 51.24 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.526 1.141 . . . . 0.0 110.975 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . 0.486 ' N ' ' CD1' ' B' ' 24' ' ' PHE . 24.1 m -124.92 139.35 51.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 0.0 109.278 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.137 . . . . 0.0 109.299 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.006 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . 0.51 ' CG ' HG13 ' A' ' 33' ' ' ILE . 15.4 m-85 -103.36 117.32 34.21 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.541 0.789 . . . . 0.0 110.95 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -107.82 128.4 54.56 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.456 1.098 . . . . 0.0 109.282 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 44.2 t -124.28 130.03 51.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 108.308 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 12.9 pt-20 -110.2 136.28 49.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 110.344 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . 0.617 HD12 ' CD2' ' A' ' 29' ' ' TYR . 7.8 mm -107.5 70.66 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 0.0 109.323 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.454 HD12 ' HG2' ' B' ' 21' ' ' LYS . 1.2 tp -113.01 125.53 54.51 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.106 . . . . 0.0 109.297 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.279 179.977 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.423 HD12 ' O ' ' A' ' 14' ' ' LEU . 1.0 OUTLIER -109.07 65.92 0.62 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.305 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 19.2 p30 -129.68 132.29 46.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 109.227 -179.952 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.9 t . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.541 1.151 . . . . 0.0 110.394 -179.983 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 70.3 t -115.25 146.8 19.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 109.28 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . 0.777 ' HB3' ' HB2' ' A' ' 35' ' ' ALA . 19.1 tt0 -122.38 89.1 3.05 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.526 1.141 . . . . 0.0 110.287 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.462 ' HD3' ' CD1' ' A' ' 34' ' ' LEU . 0.8 OUTLIER -110.92 98.76 7.8 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.502 1.126 . . . . 0.0 109.339 179.953 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . 0.545 ' CD1' ' O ' ' A' ' 22' ' ' TRP . 0.6 OUTLIER -139.01 99.78 3.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 108.016 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 2.8 p-80 -100.43 163.2 12.48 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.562 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 15.7 t80 -131.2 112.56 12.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 179.939 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.448 HG23 ' HG2' ' A' ' 30' ' ' LYS . 9.0 p -102.59 141.44 18.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 109.344 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 109.272 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.946 0 N-CA-C 111.04 -0.824 . . . . 0.0 111.04 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . 0.724 ' CD2' HD12 ' B' ' 33' ' ' ILE . 8.8 m-85 -72.53 112.84 8.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.431 0.724 . . . . 0.0 111.021 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.448 ' HG2' HG23 ' A' ' 25' ' ' VAL . 8.1 mtmt -118.58 126.13 51.3 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.387 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 5.1 t -130.51 122.01 26.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 108.288 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -114.82 134.52 55.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 110.289 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 88.8 mt -127.17 134.03 66.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.462 ' CD1' ' HD3' ' A' ' 21' ' ' LYS . 4.5 mm? -111.6 168.93 9.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 109.295 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.777 ' HB2' ' HB3' ' A' ' 20' ' ' GLN . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.583 1.177 . . . . 0.0 109.28 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.0 m . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.442 -0.206 . . . . 0.0 110.442 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . 0.469 ' HB1' ' CZ3' ' B' ' 22' ' ' TRP . . . -119.52 90.34 3.31 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.13 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 6.8 tp -122.42 167.33 13.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 30.3 t30 -112.8 129.4 56.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.107 . . . . 0.0 109.318 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 13.0 m . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.522 1.139 . . . . 0.0 110.433 -179.99 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 7.0 p -94.8 144.84 8.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.243 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . 0.492 ' HG3' ' CE2' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -118.9 168.26 10.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 110.36 179.975 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -122.43 137.92 54.71 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.469 1.106 . . . . 0.0 109.331 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . 0.492 ' CE2' ' HG3' ' B' ' 20' ' ' GLN . 8.7 m95 -120.58 141.62 50.13 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.552 1.157 . . . . 0.0 107.975 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -129.06 108.9 10.75 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.528 1.143 . . . . 0.0 109.611 179.944 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 88.3 t80 -123.85 91.73 3.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 110.952 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . 0.412 ' O ' HD22 ' B' ' 26' ' ' LEU . 13.2 p -114.64 121.08 66.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.245 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.412 HD22 ' O ' ' B' ' 25' ' ' VAL . 3.8 mm? . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 179.936 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.0 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 5.3 m-85 -72.23 107.39 4.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.532 0.783 . . . . 0.0 111.057 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 7.5 tttt -117.33 96.12 5.27 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.546 1.153 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 34.5 m -120.31 130.4 54.43 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.536 1.147 . . . . 0.0 108.321 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -113.22 140.02 48.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.31 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . 0.724 HD12 ' CD2' ' A' ' 29' ' ' TYR . 23.5 mm -116.47 101.42 12.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 -179.932 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.53 HD23 ' H ' ' B' ' 34' ' ' LEU . 2.0 pt? -118.39 130.03 55.75 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.352 179.964 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.452 ' O ' HG22 ' A' ' 12' ' ' THR . 17.0 m . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.42 -0.215 . . . . 0.0 110.42 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.547 ' O ' ' N ' ' A' ' 21' ' ' LYS . . . -166.53 176.97 6.94 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.455 1.097 . . . . 0.0 109.267 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.479 ' CB ' ' HB2' ' A' ' 22' ' ' TRP . 0.3 OUTLIER -73.34 147.09 44.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.138 . . . . 0.0 109.347 179.954 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . 0.618 ' HB3' ' HB3' ' A' ' 35' ' ' ALA . 5.1 p30 -50.31 93.05 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.395 1.06 . . . . 0.0 109.28 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . 0.452 ' N ' ' O ' ' A' ' 14' ' ' LEU . 11.2 m -115.85 101.12 8.51 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 110.437 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . 0.442 ' HD2' ' HA ' ' A' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.411 ' O ' ' O ' ' A' ' 17' ' ' DPR . . . -61.66 -125.84 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 109.308 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 1.3 p -129.45 111.82 23.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.488 1.118 . . . . 0.0 109.276 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.449 ' HB3' ' C ' ' A' ' 14' ' ' LEU . 2.2 mm-40 -139.05 179.08 6.71 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.127 . . . . 0.0 110.266 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.791 ' HZ2' ' H ' ' A' ' 35' ' ' ALA . 0.1 OUTLIER -152.4 127.58 9.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.35 179.925 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.479 ' HB2' ' CB ' ' A' ' 14' ' ' LEU . 26.7 t-105 -78.34 131.43 37.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 107.998 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.5 t60 -116.13 120.6 39.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.367 1.042 . . . . 0.0 109.549 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.471 ' HB2' ' CE2' ' A' ' 22' ' ' TRP . 13.6 t80 -140.21 123.45 16.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 111.017 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 40.8 t -142.79 115.41 3.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.565 HD22 ' C ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -144.3 142.3 30.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 109.287 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -135.45 21.78 3.59 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.523 1.139 . . . . 0.0 111.012 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . 0.547 ' CD2' HG12 ' B' ' 33' ' ' ILE . 4.0 m-85 -117.85 134.53 54.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.547 0.793 . . . . 0.0 111.053 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.48 102.75 8.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 109.327 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.6 t -123.66 136.81 54.69 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.125 . . . . 0.0 108.298 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -141.63 135.76 30.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.432 1.083 . . . . 0.0 110.259 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.522 HG23 ' CE1' ' B' ' 29' ' ' TYR . 82.1 mt -96.68 155.37 3.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.552 1.157 . . . . 0.0 109.324 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.457 ' HG ' ' HZ2' ' A' ' 21' ' ' LYS . 1.4 tt -142.4 132.46 24.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.791 ' H ' ' HZ2' ' A' ' 21' ' ' LYS . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 48.6 p . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.403 -0.221 . . . . 0.0 110.403 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -116.41 137.66 51.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.304 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 6.9 mp -117.99 118.47 32.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 1.152 . . . . 0.0 109.255 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 66.7 t30 -113.95 92.28 3.92 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.493 1.121 . . . . 0.0 109.312 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 8.5 m -114.96 119.3 36.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.427 1.079 . . . . 0.0 110.428 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -115.58 24.95 11.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.323 179.951 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 2.4 t -115.77 156.25 16.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 0.0 109.349 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 3.4 mm100 -124.76 124.57 42.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 110.334 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . 0.494 ' HG2' HD23 ' B' ' 34' ' ' LEU . 2.4 mtmt -129.41 75.17 1.63 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.43 1.081 . . . . 0.0 109.281 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -123.89 150.54 44.53 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 40.0 p-80 -125.5 127.46 46.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.572 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 6.9 t80 -111.17 106.23 15.19 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.49 1.119 . . . . 0.0 111.038 179.928 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . 0.597 HG23 ' O ' ' B' ' 25' ' ' VAL . 28.1 m -129.34 99.95 5.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.263 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.744 ' C ' HD22 ' B' ' 26' ' ' LEU . 0.0 OUTLIER -148.36 154.66 40.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 109.327 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . 0.543 ' N ' HD22 ' B' ' 26' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . 173.76 -36.0 0.12 Allowed Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.503 1.127 . . . . 0.0 110.998 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . 0.522 ' CE1' HG23 ' A' ' 33' ' ' ILE . 19.8 m-85 -81.31 140.0 35.06 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 0.752 . . . . 0.0 110.971 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 3.5 pttt -107.75 127.52 53.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.299 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -132.1 117.48 18.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 108.274 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -131.78 128.8 39.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 110.3 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . 0.547 HG12 ' CD2' ' A' ' 29' ' ' TYR . 3.7 mp -120.23 117.63 54.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 109.263 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.494 HD23 ' HG2' ' B' ' 21' ' ' LYS . 4.4 mp -118.35 66.45 0.76 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.353 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 109.296 -179.925 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 60.3 p . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.392 -0.225 . . . . 0.0 110.392 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -136.87 66.42 1.47 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.102 . . . . 0.0 109.278 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -159.35 120.04 3.17 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . 0.418 ' OD1' ' N ' ' A' ' 15' ' ' ASN . 4.6 p-10 -130.89 63.93 1.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.276 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . 0.761 HG23 ' HD2' ' A' ' 17' ' ' DPR . 2.2 m -102.31 145.58 29.26 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 110.397 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . 0.761 ' HD2' HG23 ' A' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.599 ' O ' ' HB3' ' A' ' 35' ' ' ALA . . . -146.32 -49.23 0.21 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.445 1.091 . . . . 0.0 109.304 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.563 ' O ' HG13 ' A' ' 19' ' ' VAL . 9.3 p -80.81 56.85 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.241 -179.905 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.463 ' CG ' ' O ' ' A' ' 16' ' ' THR . 36.1 mm-40 -152.56 126.41 8.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 110.349 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 10.8 mttt -118.22 145.36 45.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.572 1.17 . . . . 0.0 109.319 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -136.04 163.22 30.81 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 108.024 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 6.2 p-80 -105.71 132.01 52.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.608 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 67.9 t80 -134.08 93.24 3.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.096 . . . . 0.0 111.048 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.57 ' O ' HG23 ' A' ' 25' ' ' VAL . 19.7 m -110.42 106.37 20.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 0.0 109.284 -179.942 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.503 HD13 ' HD2' ' A' ' 27' ' ' DPR . 0.3 OUTLIER -106.0 131.54 53.17 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.562 1.163 . . . . 0.0 109.262 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . 0.503 ' HD2' HD13 ' A' ' 26' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -146.6 34.52 1.36 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.462 1.101 . . . . 0.0 111.01 179.926 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 23.5 m-85 -120.7 157.15 30.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 0.741 . . . . 0.0 110.93 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -111.57 101.51 9.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.437 1.085 . . . . 0.0 109.308 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -119.36 99.69 6.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 108.294 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -109.99 118.35 36.2 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.449 1.093 . . . . 0.0 110.248 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.43 HD13 ' CE2' ' B' ' 29' ' ' TYR . 52.2 mt -102.34 140.64 20.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 0.0 109.265 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -136.72 159.44 41.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.337 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.599 ' HB3' ' O ' ' A' ' 18' ' ' ALA . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.275 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 14.1 t . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.453 -0.203 . . . . 0.0 110.453 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . 0.662 ' HB1' ' NE2' ' B' ' 20' ' ' GLN . . . -115.93 87.92 2.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.155 . . . . 0.0 109.335 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -114.08 149.59 35.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 29.7 p-10 -124.79 101.79 7.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 109.344 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -125.23 79.52 1.81 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.418 1.074 . . . . 0.0 110.372 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . 0.402 ' O ' ' O ' ' B' ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . 0.402 ' O ' ' O ' ' B' ' 17' ' ' DPR . . . -60.69 -149.51 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.343 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 35.0 m -101.22 162.02 3.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.261 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . 0.662 ' NE2' ' HB1' ' B' ' 13' ' ' ALA . 1.1 tm0? -110.95 112.25 23.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.244 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 41.9 pttt -119.74 133.6 55.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.332 179.907 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -111.79 134.95 53.01 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 108.052 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 5.4 p-80 -115.68 133.51 55.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 109.586 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . 0.46 ' CE1' HD23 ' B' ' 26' ' ' LEU . 28.2 t80 -125.86 98.74 5.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 111.027 179.943 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . 0.587 HG22 ' HA ' ' B' ' 30' ' ' LYS . 43.4 t -102.89 96.16 4.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.567 1.167 . . . . 0.0 109.305 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.671 HD13 ' HD2' ' B' ' 27' ' ' DPR . 0.2 OUTLIER -105.26 120.86 42.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 109.282 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . 0.671 ' HD2' HD13 ' B' ' 26' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -140.97 34.66 1.92 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.51 1.131 . . . . 0.0 110.951 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . 0.43 ' CE2' HD13 ' A' ' 33' ' ' ILE . 7.8 m-85 -119.4 119.41 33.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.491 0.759 . . . . 0.0 110.931 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . 0.587 ' HA ' HG22 ' B' ' 25' ' ' VAL . 16.8 tttt -102.59 97.39 7.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.596 1.185 . . . . 0.0 109.353 179.937 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -117.8 109.77 16.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 108.273 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -118.57 134.45 55.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 110.307 179.928 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 96.7 mt -123.12 132.08 72.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.559 1.162 . . . . 0.0 109.353 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -104.88 136.34 44.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.433 1.083 . . . . 0.0 109.275 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 109.256 179.983 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.486 ' O ' HG22 ' A' ' 12' ' ' THR . 20.3 m . . . . . 0 N--CA 1.453 -0.303 0 CA-C-O 120.554 0.216 . . . . 0.0 110.464 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -172.87 146.7 1.6 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.329 -179.933 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.461 ' CB ' ' O ' ' A' ' 21' ' ' LYS . 0.2 OUTLIER -123.8 72.99 1.18 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.338 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 60.0 t-20 -136.61 92.87 2.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . 0.401 ' HA ' ' HD2' ' A' ' 17' ' ' DPR . 54.5 m -133.69 89.53 2.6 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.511 1.132 . . . . 0.0 110.432 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . 0.42 ' C ' ' O ' ' A' ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.42 ' O ' ' C ' ' A' ' 17' ' ' DPR . . . -58.12 -158.32 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.336 179.922 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 34.0 m -74.07 176.48 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.127 . . . . 0.0 109.353 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 20.1 pt20 -97.8 111.29 23.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 0.0 110.302 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.461 ' O ' ' CB ' ' A' ' 14' ' ' LEU . 0.6 OUTLIER -131.51 153.31 49.94 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.477 1.111 . . . . 0.0 109.226 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 18.8 m95 -103.5 163.73 12.1 Favored 'General case' 0 C--N 1.326 -0.419 0 N-CA-C 108.037 -1.097 . . . . 0.0 108.037 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.493 ' NE2' ' CG2' ' A' ' 25' ' ' VAL . 13.7 t60 -124.1 112.86 17.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 109.651 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 53.5 t80 -121.43 100.91 7.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 1.091 . . . . 0.0 111.01 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.527 HG12 ' HD3' ' A' ' 27' ' ' DPR . 56.0 t -120.09 126.89 75.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.246 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 18.1 mt -118.69 85.07 2.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 179.932 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . 0.527 ' HD3' HG12 ' A' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -95.86 -40.29 4.13 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.483 1.114 . . . . 0.0 110.987 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . 0.552 ' CE2' HD13 ' B' ' 33' ' ' ILE . 2.9 m-85 -53.62 127.56 25.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 0.776 . . . . 0.0 110.988 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -116.8 109.15 16.73 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.566 1.166 . . . . 0.0 109.283 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -130.08 109.08 10.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 108.347 179.946 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 17.1 pt-20 -114.59 136.29 53.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 110.3 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.759 HD12 ' CD2' ' B' ' 29' ' ' TYR . 46.2 mm -113.48 107.44 22.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.108 . . . . 0.0 109.325 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 9.4 tt -96.27 141.88 29.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.516 1.135 . . . . 0.0 109.273 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.487 1.117 . . . . 0.0 109.265 179.954 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 74.0 p . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.446 -0.205 . . . . 0.0 110.446 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -113.57 144.36 43.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.57 1.169 . . . . 0.0 109.296 -179.949 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -120.49 120.63 36.42 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.0 109.266 -179.927 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 16.7 p30 -120.38 93.4 4.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 0.0 109.266 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 1.2 m -126.55 135.3 51.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.158 . . . . 0.0 110.411 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.92 -74.81 0.1 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.235 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 34.3 m -72.78 134.85 28.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.542 1.151 . . . . 0.0 109.318 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . 0.414 ' NE2' ' CZ3' ' B' ' 22' ' ' TRP . 3.6 pt20 -125.26 158.79 33.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 110.264 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -125.71 115.5 20.18 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.51 1.131 . . . . 0.0 109.33 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . 0.414 ' CZ3' ' NE2' ' B' ' 20' ' ' GLN . 0.0 OUTLIER -116.95 147.96 41.8 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.514 1.134 . . . . 0.0 107.967 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . 0.597 ' CG ' ' O ' ' B' ' 23' ' ' HIS . 1.4 p-80 -129.77 103.7 6.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.146 . . . . 0.0 109.594 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 70.9 t80 -109.61 114.62 28.39 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.511 1.132 . . . . 0.0 110.975 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 17.9 m -132.69 141.2 45.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.493 1.121 . . . . 0.0 109.296 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.507 HD23 ' HA ' ' B' ' 26' ' ' LEU . 5.4 mt -127.96 61.84 1.42 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.554 1.159 . . . . 0.0 109.295 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -75.52 -32.9 53.87 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.525 1.141 . . . . 0.0 110.97 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . 0.759 ' CD2' HD12 ' A' ' 33' ' ' ILE . 14.0 m-85 -81.67 114.34 20.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 0.767 . . . . 0.0 111.001 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 35.3 ttmt -127.11 117.34 22.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.14 . . . . 0.0 109.328 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 37.6 t -132.67 131.39 41.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 108.312 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -129.17 122.39 29.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 110.296 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . 0.552 HD13 ' CE2' ' A' ' 29' ' ' TYR . 41.6 mt -124.92 141.39 45.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.145 . . . . 0.0 109.285 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.458 HD13 ' H ' ' B' ' 34' ' ' LEU . 0.0 OUTLIER -135.8 163.65 29.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 -179.999 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 53.2 p . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.392 -0.225 . . . . 0.0 110.392 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -101.51 133.89 45.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 109.386 179.932 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -126.42 167.08 16.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 7.2 m-20 -111.98 135.53 52.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.148 . . . . 0.0 109.252 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 25.0 m -124.34 74.57 1.32 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.532 1.145 . . . . 0.0 110.419 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -78.89 -52.98 7.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.451 1.094 . . . . 0.0 109.258 -179.933 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 29.0 m -90.21 133.93 30.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 9.3 pm0 -125.43 158.38 34.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.57 1.169 . . . . 0.0 110.291 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 3.2 ttmm -107.91 97.08 6.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.322 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 8.4 t-105 -107.96 116.04 31.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 108.006 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.48 ' CD2' HG23 ' A' ' 25' ' ' VAL . 0.4 OUTLIER -114.12 129.25 56.62 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 0.0 109.642 179.958 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 8.4 t80 -132.11 100.53 5.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 111.046 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.48 HG23 ' CD2' ' A' ' 23' ' ' HIS . 75.0 t -129.65 84.02 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 0.0 109.306 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.784 HD22 ' C ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -120.2 145.11 47.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.315 -179.96 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -164.91 37.91 0.29 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.526 1.141 . . . . 0.0 110.982 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . 0.567 ' CG ' HG13 ' B' ' 33' ' ' ILE . 10.2 m-85 -124.01 146.96 48.18 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 0.76 . . . . 0.0 110.979 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 12.7 mttp -111.45 87.87 2.66 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.117 . . . . 0.0 109.326 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 4.6 m -112.45 103.72 11.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.106 . . . . 0.0 108.286 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -114.85 139.42 49.78 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.509 1.131 . . . . 0.0 110.272 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.548 HG12 ' CD2' ' B' ' 29' ' ' TYR . 2.8 mp -120.75 109.59 25.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.537 1.148 . . . . 0.0 109.272 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -116.39 76.09 1.0 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.407 1.067 . . . . 0.0 109.309 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.366 179.917 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.2 m . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.416 -0.216 . . . . 0.0 110.416 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -118.28 124.29 47.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 6.0 mt -115.43 121.89 44.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 0.0 109.275 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 45.4 m-20 -110.24 94.64 5.11 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 4.6 t -125.46 144.14 50.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 110.383 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -80.62 -69.14 0.62 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.43 1.081 . . . . 0.0 109.284 -179.94 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 37.0 t -87.44 156.08 3.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 2.3 pp0? -120.81 162.87 19.05 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.471 1.107 . . . . 0.0 110.32 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -120.5 138.51 53.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.246 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . 0.442 ' CE2' ' HB2' ' B' ' 24' ' ' PHE . 2.4 t-105 -122.56 99.11 6.23 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 108.05 -1.093 . . . . 0.0 108.05 179.93 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . 0.518 ' CG ' ' O ' ' B' ' 23' ' ' HIS . 33.7 p-80 -105.52 96.85 6.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.605 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . 0.442 ' HB2' ' CE2' ' B' ' 22' ' ' TRP . 8.4 t80 -112.33 123.62 50.69 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.572 1.17 . . . . 0.0 111.013 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 34.3 m -124.05 134.39 66.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 109.296 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.4 mt -130.33 64.23 1.54 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.426 1.079 . . . . 0.0 109.306 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -79.79 -37.4 22.96 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.497 1.123 . . . . 0.0 110.998 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . 0.548 ' CD2' HG12 ' A' ' 33' ' ' ILE . 6.5 m-85 -84.13 112.78 20.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 0.761 . . . . 0.0 111.009 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -125.58 144.44 50.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.306 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 45.0 t -141.19 139.43 33.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.115 . . . . 0.0 108.24 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 29.0 tt0 -132.65 117.39 17.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.326 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . 0.567 HG13 ' CG ' ' A' ' 29' ' ' TYR . 0.0 OUTLIER -124.92 125.81 70.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.105 . . . . 0.0 109.34 179.931 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.782 HD22 ' C ' ' B' ' 34' ' ' LEU . 0.0 OUTLIER -118.86 146.02 45.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.546 1.154 . . . . 0.0 109.299 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 0.0 109.273 179.997 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 1.9 t . . . . . 0 N--CA 1.452 -0.364 0 CA-C-O 120.54 0.209 . . . . 0.0 110.467 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -155.16 99.26 2.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.436 1.085 . . . . 0.0 109.337 -179.93 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 60.0 tp -134.24 62.05 1.66 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 109.339 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 13.3 p30 -146.04 134.85 22.4 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.512 1.133 . . . . 0.0 109.276 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.5 t -134.69 58.65 1.76 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.492 1.12 . . . . 0.0 110.414 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . 0.4 ' O ' ' C ' ' A' ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 17' ' ' DPR . . . -39.39 -69.08 0.14 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 26.8 m -126.28 171.81 14.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.321 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 17.6 pt20 -123.87 80.27 1.79 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 110.313 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 10.8 ttpp -107.76 151.48 25.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -128.46 122.9 32.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 108.004 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 26.5 t60 -99.78 116.31 31.57 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.604 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.667 ' CE1' HD23 ' A' ' 26' ' ' LEU . 23.7 t80 -117.79 102.89 9.47 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.43 1.081 . . . . 0.0 110.99 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.627 HG12 ' HB2' ' A' ' 30' ' ' LYS . 33.4 m -129.36 121.76 54.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.532 1.145 . . . . 0.0 109.307 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.667 HD23 ' CE1' ' A' ' 24' ' ' PHE . 1.2 pp -162.15 156.34 21.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 109.339 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . 0.41 ' HD2' ' HB2' ' A' ' 26' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 178.28 -40.0 0.09 OUTLIER Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.459 1.099 . . . . 0.0 111.002 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . 0.666 ' CE2' HG21 ' B' ' 33' ' ' ILE . 13.1 m-85 -78.92 133.94 36.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.413 0.714 . . . . 0.0 110.974 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.627 ' HB2' HG12 ' A' ' 25' ' ' VAL . 9.0 pttt -116.46 117.16 29.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.555 1.159 . . . . 0.0 109.362 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 39.7 m -114.15 124.05 51.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 108.262 -179.93 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 12.2 pt-20 -118.03 114.24 22.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.152 . . . . 0.0 110.307 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.676 HG21 ' CE1' ' B' ' 29' ' ' TYR . 3.6 mt -118.19 147.4 21.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.12 . . . . 0.0 109.363 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -106.76 145.85 31.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.276 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.258 179.966 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 35.0 m . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.405 -0.221 . . . . 0.0 110.405 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -120.52 86.19 2.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.232 -179.928 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . 0.666 HD22 ' N ' ' B' ' 15' ' ' ASN . 0.0 OUTLIER -122.57 167.28 13.58 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 0.0 109.318 179.949 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . 0.666 ' N ' HD22 ' B' ' 14' ' ' LEU . 39.0 p30 -143.74 160.16 41.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.414 1.071 . . . . 0.0 109.314 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 71.8 p -135.25 60.52 1.69 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 110.415 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -44.13 -90.08 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 0.0 109.383 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . 0.536 HG22 ' H ' ' B' ' 20' ' ' GLN . 7.2 p -147.18 171.42 3.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.308 179.922 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . 0.536 ' H ' HG22 ' B' ' 19' ' ' VAL . 13.5 tt0 -108.59 120.42 42.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.435 1.084 . . . . 0.0 110.266 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -126.61 141.23 51.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.257 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . 0.734 ' HD1' HG22 ' B' ' 33' ' ' ILE . 0.0 OUTLIER -117.64 106.96 13.65 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.503 1.127 . . . . 0.0 107.966 180.0 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 10.2 t-80 -115.31 94.12 4.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.572 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . 0.491 ' CB ' ' CZ2' ' B' ' 22' ' ' TRP . 15.2 t80 -116.09 134.05 55.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.582 1.176 . . . . 0.0 110.982 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . 0.45 HG12 ' HB2' ' B' ' 30' ' ' LYS . 12.5 m -124.28 146.69 29.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.533 1.146 . . . . 0.0 109.293 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -135.35 62.46 1.64 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.125 . . . . 0.0 109.317 179.951 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -84.02 -48.21 5.24 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.494 1.121 . . . . 0.0 110.959 -179.911 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . 0.676 ' CE1' HG21 ' A' ' 33' ' ' ILE . 2.9 m-85 -81.33 100.0 8.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 0.765 . . . . 0.0 110.985 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . 0.45 ' HB2' HG12 ' B' ' 25' ' ' VAL . 0.2 OUTLIER -128.85 136.72 50.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.143 . . . . 0.0 109.338 179.928 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 15.5 t -132.58 131.68 41.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.534 1.146 . . . . 0.0 108.318 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 13.5 pt-20 -121.23 125.62 47.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 110.32 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . 0.734 HG22 ' HD1' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -127.07 117.54 47.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.557 1.161 . . . . 0.0 109.289 -179.952 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.472 ' N ' HD13 ' B' ' 33' ' ' ILE . 0.8 OUTLIER -106.09 148.89 27.28 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.116 . . . . 0.0 109.249 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 -179.966 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 21.1 m . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.413 -0.218 . . . . 0.0 110.413 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -145.24 137.3 25.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.597 ' O ' HD12 ' A' ' 14' ' ' LEU . 1.8 pp -150.88 82.38 1.33 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 109.334 -179.933 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . 0.401 ' CA ' ' HE3' ' A' ' 21' ' ' LYS . 0.9 OUTLIER -49.59 127.26 15.24 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 -179.945 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 20.2 m -123.03 86.65 2.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.13 . . . . 0.0 110.376 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -104.81 31.58 4.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.271 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 70.7 t -116.36 132.01 67.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.328 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -110.14 138.75 46.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.572 1.17 . . . . 0.0 110.259 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.842 ' H ' ' HZ2' ' A' ' 21' ' ' LYS . 0.0 OUTLIER -133.81 -177.34 4.51 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.53 1.144 . . . . 0.0 109.274 179.953 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.517 ' CE2' ' HB2' ' A' ' 24' ' ' PHE . 4.9 t-105 167.61 130.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 108.01 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -127.06 113.1 15.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.424 1.078 . . . . 0.0 109.603 -179.931 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.669 ' CZ ' HD23 ' A' ' 26' ' ' LEU . 72.4 t80 -132.8 97.06 3.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.565 1.166 . . . . 0.0 110.968 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 35.0 m -102.31 122.11 54.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.137 . . . . 0.0 109.311 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.669 HD23 ' CZ ' ' A' ' 24' ' ' PHE . 0.6 OUTLIER -126.2 60.52 1.3 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.271 179.969 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -78.55 -13.88 82.72 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.568 1.168 . . . . 0.0 111.055 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . 0.702 ' CE1' HG21 ' B' ' 33' ' ' ILE . 0.2 OUTLIER -97.07 95.22 7.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 0.742 . . . . 0.0 110.997 179.993 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 3.0 ttmm -106.25 127.32 53.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.391 1.057 . . . . 0.0 109.296 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 2.3 t -137.11 119.5 15.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 108.326 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -129.11 126.01 38.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.26 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.707 HD12 ' CD2' ' B' ' 29' ' ' TYR . 5.8 mm -100.58 121.2 51.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -117.15 153.98 31.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.145 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.582 1.176 . . . . 0.0 109.339 179.958 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 50.8 p . . . . . 0 N--CA 1.452 -0.374 0 N-CA-C 110.389 -0.226 . . . . 0.0 110.389 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . 0.55 ' HB2' ' CZ3' ' B' ' 22' ' ' TRP . . . -123.97 100.89 6.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 0.0 109.28 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -132.26 168.99 17.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.308 179.922 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -91.92 109.47 20.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 109.305 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 23.4 m -113.77 84.2 1.99 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 1.12 . . . . 0.0 110.363 -179.927 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -92.2 -22.56 19.75 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.596 1.185 . . . . 0.0 109.298 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 92.7 t -99.27 113.89 35.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -88.06 138.49 31.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.58 1.175 . . . . 0.0 110.269 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.6 pttt -102.81 142.25 34.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 109.34 179.937 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . 0.55 ' CZ3' ' HB2' ' B' ' 13' ' ' ALA . 0.0 OUTLIER -130.01 73.53 1.53 Allowed 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 107.969 -1.123 . . . . 0.0 107.969 -179.955 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . 0.438 ' CD2' ' OE2' ' B' ' 32' ' ' GLU . 31.3 m80 -95.85 97.04 9.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.597 1.186 . . . . 0.0 109.575 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . 0.627 ' CE1' HD23 ' B' ' 26' ' ' LEU . 68.3 t80 -113.48 90.17 3.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 0.0 110.989 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . 0.492 HG23 ' O ' ' B' ' 25' ' ' VAL . 29.6 m -127.47 76.27 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.435 1.085 . . . . 0.0 109.274 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.627 HD23 ' CE1' ' B' ' 24' ' ' PHE . 1.0 OUTLIER -114.88 141.19 48.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.428 1.08 . . . . 0.0 109.342 179.949 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -146.44 30.58 1.57 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.559 1.162 . . . . 0.0 111.046 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . 0.707 ' CD2' HD12 ' A' ' 33' ' ' ILE . 9.8 m-85 -107.37 151.21 25.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.557 0.798 . . . . 0.0 110.983 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -128.88 89.55 2.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.452 1.095 . . . . 0.0 109.364 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -121.53 118.84 30.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.437 1.086 . . . . 0.0 108.319 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . 0.438 ' OE2' ' CD2' ' B' ' 23' ' ' HIS . 4.2 mt-10 -125.69 114.14 18.27 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.577 1.173 . . . . 0.0 110.276 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . 0.702 HG21 ' CE1' ' A' ' 29' ' ' TYR . 5.3 mt -124.39 142.71 40.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -121.34 134.12 55.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.582 1.176 . . . . 0.0 109.236 -179.996 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.641 HG23 ' O ' ' A' ' 12' ' ' THR . 9.3 t . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.388 -0.227 . . . . 0.0 110.388 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.482 ' HB2' ' O ' ' A' ' 12' ' ' THR . . . 176.16 75.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.343 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 5.1 mp -96.73 116.14 28.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . 0.408 ' CG ' ' O ' ' A' ' 15' ' ' ASN . 6.1 p-10 -126.5 116.03 20.47 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.43 1.081 . . . . 0.0 109.323 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . 0.966 ' O ' HG12 ' A' ' 19' ' ' VAL . 24.0 m -115.49 95.89 5.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.451 1.094 . . . . 0.0 110.437 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . 0.437 ' HD2' ' HA ' ' A' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -124.19 32.05 5.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 109.271 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.966 HG12 ' O ' ' A' ' 16' ' ' THR . 7.9 p -127.92 123.62 61.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -115.83 122.98 47.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.138 . . . . 0.0 110.279 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 8.7 ptpt -115.89 59.88 0.72 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.553 ' CZ3' ' HB2' ' A' ' 24' ' ' PHE . 4.8 p-90 -95.09 130.31 41.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 108.042 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 2.5 t-80 -105.85 112.56 25.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 109.623 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.553 ' HB2' ' CZ3' ' A' ' 22' ' ' TRP . 84.5 t80 -132.89 109.73 9.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.104 . . . . 0.0 111.029 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.55 HG12 ' HA ' ' A' ' 30' ' ' LYS . 10.8 m -117.48 120.16 63.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 109.298 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.704 HD23 ' HD2' ' A' ' 27' ' ' DPR . 0.3 OUTLIER -107.69 119.99 40.99 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.485 1.115 . . . . 0.0 109.273 -179.974 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . 0.704 ' HD2' HD23 ' A' ' 26' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -140.88 41.64 1.25 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.56 1.163 . . . . 0.0 111.055 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . 0.838 ' CD2' HD12 ' B' ' 33' ' ' ILE . 6.7 m-85 -124.5 122.61 38.1 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 0.76 . . . . 0.0 111.03 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.55 ' HA ' HG12 ' A' ' 25' ' ' VAL . 0.0 OUTLIER -107.37 102.16 11.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.218 -179.953 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 8.6 t -130.59 98.81 4.77 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 108.353 179.913 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . 0.4 ' O ' ' HG2' ' A' ' 32' ' ' GLU . 17.4 pm0 -118.79 142.96 47.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.135 . . . . 0.0 110.262 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.717 HG23 ' CE1' ' B' ' 29' ' ' TYR . 40.8 mm -106.85 111.3 35.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.552 1.157 . . . . 0.0 109.315 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 15.1 mt -120.83 66.17 0.85 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.275 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.704 ' O ' HG23 ' A' ' 19' ' ' VAL . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.275 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 12.4 m . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.386 -0.227 . . . . 0.0 110.386 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -117.51 137.26 52.67 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.122 . . . . 0.0 109.29 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 49.3 tp -117.18 127.25 53.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.339 179.934 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 15.5 t30 -120.99 96.99 5.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 109.334 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . 0.427 HG23 ' O ' ' B' ' 16' ' ' THR . 1.8 t -116.03 94.87 4.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 110.438 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -100.4 31.47 3.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 109.328 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 53.8 t -120.2 103.68 14.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 109.271 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 26.9 mt-30 -118.64 106.52 12.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.32 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 52.2 mttt -119.13 77.58 1.21 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 12.3 p-90 -116.13 136.56 52.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.562 1.164 . . . . 0.0 108.028 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 21.8 t-160 -118.46 134.39 55.11 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.552 1.158 . . . . 0.0 109.573 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . 0.427 ' CZ ' HD21 ' B' ' 26' ' ' LEU . 58.8 t80 -120.2 89.25 3.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 111.036 179.911 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . 0.551 HG13 ' O ' ' B' ' 25' ' ' VAL . 14.8 p -120.72 66.85 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.296 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.593 ' C ' HD12 ' B' ' 26' ' ' LEU . 1.0 OUTLIER -115.29 150.7 35.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.431 1.082 . . . . 0.0 109.332 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . 0.483 ' O ' ' HB2' ' A' ' 35' ' ' ALA . . . -165.39 52.44 0.27 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.516 1.135 . . . . 0.0 110.98 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . 0.717 ' CE1' HG23 ' A' ' 33' ' ' ILE . 22.3 m-85 -136.49 141.42 43.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 0.762 . . . . 0.0 111.023 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 5.5 mmtt -119.7 75.99 1.11 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.561 1.163 . . . . 0.0 109.251 -179.937 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 39.3 t -118.69 110.21 17.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.567 1.167 . . . . 0.0 108.344 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 9.9 tt0 -119.52 142.21 48.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.424 1.078 . . . . 0.0 110.302 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . 0.838 HD12 ' CD2' ' A' ' 29' ' ' TYR . 42.5 mm -118.45 130.54 73.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.289 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -119.78 77.71 1.26 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 109.248 -179.94 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.152 . . . . 0.0 109.333 179.977 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.664 ' O ' HG23 ' A' ' 12' ' ' THR . 12.3 t . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.373 -0.232 . . . . 0.0 110.373 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -157.2 128.24 6.74 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.517 1.135 . . . . 0.0 109.314 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -117.95 101.62 8.42 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.306 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -71.7 127.26 32.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.48 1.112 . . . . 0.0 109.296 -179.941 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 23.7 m -134.18 80.27 1.85 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 110.465 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -56.52 -52.78 63.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 109.317 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 16.4 m -79.48 156.93 4.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 5.6 pt20 -108.68 147.1 32.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 110.339 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 6.7 ttpt -144.1 120.8 11.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.562 1.164 . . . . 0.0 109.242 -179.932 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.468 ' CH2' ' O ' ' A' ' 23' ' ' HIS . 7.2 t-105 -93.16 130.41 38.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 108.05 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.468 ' O ' ' CH2' ' A' ' 22' ' ' TRP . 2.5 t-160 -96.57 125.67 41.21 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.546 1.154 . . . . 0.0 109.561 -179.924 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 22.6 t80 -116.85 84.05 2.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 111.041 179.928 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.405 HG23 ' O ' ' A' ' 25' ' ' VAL . 21.3 m -103.25 109.86 28.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.454 1.096 . . . . 0.0 109.294 -179.94 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.608 HD22 ' C ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -149.19 146.36 27.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.447 1.092 . . . . 0.0 109.296 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -152.74 33.93 0.81 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.469 1.106 . . . . 0.0 111.008 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . 0.435 ' CG ' HG12 ' B' ' 33' ' ' ILE . 6.4 m-85 -132.79 156.89 46.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.444 0.732 . . . . 0.0 111.002 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 4.5 tttp -117.83 106.24 12.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 109.287 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 9.2 t -115.76 149.04 39.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 108.299 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 32.2 mt-10 -137.92 144.72 41.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.259 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 6.9 mt -124.84 128.17 73.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 109.3 -179.947 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 30.9 mt -108.65 161.65 14.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 109.297 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.327 -179.946 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 13.8 m . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 110.46 -0.2 . . . . 0.0 110.46 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -123.29 111.55 16.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.53 1.144 . . . . 0.0 109.282 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 1.4 tt -132.07 117.75 18.76 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.552 1.157 . . . . 0.0 109.33 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -115.21 81.41 1.57 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.538 1.149 . . . . 0.0 109.329 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . 0.618 ' O ' HG12 ' B' ' 19' ' ' VAL . 1.2 m -124.47 140.83 52.58 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.529 1.143 . . . . 0.0 110.409 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . 0.524 ' HD2' HG23 ' B' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -126.94 21.51 6.86 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.43 1.081 . . . . 0.0 109.354 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . 0.618 HG12 ' O ' ' B' ' 16' ' ' THR . 10.0 p -105.38 152.77 7.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.601 1.188 . . . . 0.0 109.274 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -133.29 114.43 13.76 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.528 1.142 . . . . 0.0 110.227 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -127.88 80.24 1.95 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.618 1.199 . . . . 0.0 109.307 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 16.7 t-105 -112.88 146.66 38.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 108.009 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 12.0 p-80 -112.35 132.36 55.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.584 1.177 . . . . 0.0 109.557 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . 0.647 ' CE1' HD21 ' B' ' 26' ' ' LEU . 50.9 t80 -119.48 96.22 5.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.985 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 2.1 t -130.99 68.1 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.647 HD21 ' CE1' ' B' ' 24' ' ' PHE . 4.5 pp -118.52 150.25 39.94 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.245 -179.933 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -146.21 23.64 1.73 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.531 1.145 . . . . 0.0 111.009 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 4.4 m-30 -114.7 156.15 25.31 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 0.745 . . . . 0.0 110.992 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 13.5 mttt -123.39 98.79 6.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.444 1.09 . . . . 0.0 109.317 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 33.6 m -122.35 145.68 48.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.155 . . . . 0.0 108.311 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -144.35 130.37 19.47 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.564 1.165 . . . . 0.0 110.272 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . 0.435 HG12 ' CG ' ' A' ' 29' ' ' TYR . 91.8 mt -107.6 97.07 5.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.5 1.125 . . . . 0.0 109.337 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.407 HD23 ' HA ' ' B' ' 34' ' ' LEU . 5.1 mt -126.52 118.15 24.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.28 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 109.267 179.996 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.41 HG22 HD23 ' A' ' 14' ' ' LEU . 88.2 m . . . . . 0 N--CA 1.452 -0.337 0 CA-C-O 120.544 0.211 . . . . 0.0 110.454 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.406 ' O ' HD22 ' A' ' 14' ' ' LEU . . . -82.22 67.79 8.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.301 -179.924 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.41 HD23 HG22 ' A' ' 12' ' ' THR . 1.2 mm? -126.8 166.55 17.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 0.0 109.348 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 44.5 t-20 -104.59 103.6 13.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.456 1.097 . . . . 0.0 109.328 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -137.79 129.71 28.68 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.422 1.076 . . . . 0.0 110.362 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -58.81 -58.62 7.79 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 27.8 m -80.72 152.0 4.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.344 179.945 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -117.83 161.56 19.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.418 1.074 . . . . 0.0 110.306 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.5 138.71 53.69 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.459 1.1 . . . . 0.0 109.307 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 63.9 m95 -121.55 73.94 1.09 Allowed 'General case' 0 C--N 1.326 -0.444 0 N-CA-C 108.039 -1.097 . . . . 0.0 108.039 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 4.2 t-160 -103.43 98.28 8.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.608 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.745 ' CE2' HD12 ' A' ' 26' ' ' LEU . 72.4 t80 -119.14 110.46 17.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.559 1.162 . . . . 0.0 110.955 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.425 HG12 ' HA ' ' A' ' 30' ' ' LYS . 7.1 m -123.12 104.08 13.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.084 . . . . 0.0 109.31 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.745 HD12 ' CE2' ' A' ' 24' ' ' PHE . 0.0 OUTLIER -125.48 136.75 53.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.339 179.96 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -144.18 26.14 2.03 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.439 1.087 . . . . 0.0 111.0 -179.931 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . 0.581 ' CD2' HD12 ' B' ' 33' ' ' ILE . 7.1 m-85 -103.41 158.59 16.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.57 0.806 . . . . 0.0 111.007 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.425 ' HA ' HG12 ' A' ' 25' ' ' VAL . 0.1 OUTLIER -135.41 99.86 4.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.275 -179.951 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -108.15 132.75 53.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.428 1.08 . . . . 0.0 108.309 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . 0.717 ' CG ' ' OE2' ' A' ' 32' ' ' GLU . . . -133.18 107.84 8.43 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 110.239 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 47.1 mt -123.3 97.52 4.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 109.304 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.593 HD13 ' N ' ' A' ' 35' ' ' ALA . 1.6 tm? -106.02 121.53 44.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.147 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.593 ' N ' HD13 ' A' ' 34' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.402 1.064 . . . . 0.0 109.317 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 11.3 t . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.348 -0.242 . . . . 0.0 110.348 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -106.34 99.16 8.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 109.34 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -117.5 135.15 54.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.573 1.171 . . . . 0.0 109.335 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 18.3 p-10 -102.32 128.17 49.0 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.544 1.153 . . . . 0.0 109.253 -179.935 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . 0.592 HG23 ' O ' ' B' ' 16' ' ' THR . 6.5 t -117.38 91.14 3.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 110.291 -179.933 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . 0.412 ' HD2' ' HA ' ' B' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -103.12 26.15 8.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.602 1.189 . . . . 0.0 109.269 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 79.5 t -116.88 122.85 70.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 109.333 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . 0.64 ' CG ' ' HB3' ' B' ' 35' ' ' ALA . 0.3 OUTLIER -115.02 123.03 48.02 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.131 . . . . 0.0 110.314 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 4.3 mttp -125.58 119.43 28.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.139 . . . . 0.0 109.336 179.943 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 12.7 m95 -117.86 122.45 43.37 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 107.962 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -115.88 121.98 43.99 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.083 . . . . 0.0 109.583 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 16.5 t80 -122.05 96.81 5.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.471 1.107 . . . . 0.0 110.99 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . 0.5 HG12 ' HD3' ' B' ' 27' ' ' DPR . 16.6 t -104.53 132.27 51.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 109.294 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 12.0 mt -125.16 75.27 1.44 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.327 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . 0.5 ' HD3' HG12 ' B' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -95.11 -32.42 7.09 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.503 1.127 . . . . 0.0 111.009 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 2.1 m-85 -66.58 112.88 4.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 0.785 . . . . 0.0 111.008 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 11.6 ttmt -112.35 92.23 3.95 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.123 . . . . 0.0 109.278 -179.936 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 8.7 t -118.25 123.76 46.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 108.27 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 1.3 pm0 -116.85 136.15 53.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 110.279 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . 0.581 HD12 ' CD2' ' A' ' 29' ' ' TYR . 6.1 mm -109.78 128.19 66.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.428 1.08 . . . . 0.0 109.312 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 6.8 tt -115.92 141.58 47.91 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.429 1.081 . . . . 0.0 109.255 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . 0.64 ' HB3' ' CG ' ' B' ' 20' ' ' GLN . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.295 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.503 ' O ' HG22 ' A' ' 12' ' ' THR . 20.1 m . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.371 -0.233 . . . . 0.0 110.371 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -169.06 166.67 10.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.559 1.162 . . . . 0.0 109.285 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -143.68 68.7 1.28 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.589 1.181 . . . . 0.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.6 p30 -108.36 123.61 49.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . 0.58 ' O ' HG12 ' A' ' 19' ' ' VAL . 25.3 p -132.86 146.22 51.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.397 1.06 . . . . 0.0 110.434 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -137.11 27.8 2.88 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.33 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.58 HG12 ' O ' ' A' ' 16' ' ' THR . 2.9 p -106.93 170.02 2.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.502 1.126 . . . . 0.0 109.327 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.452 ' H ' HG22 ' A' ' 19' ' ' VAL . 0.1 OUTLIER -149.35 72.65 1.16 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.549 ' NZ ' ' HB3' ' A' ' 35' ' ' ALA . 2.1 mmtp -129.46 142.75 50.71 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.557 1.161 . . . . 0.0 109.275 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -108.47 156.42 19.49 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.999 -1.111 . . . . 0.0 107.999 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.466 ' CD2' ' O ' ' A' ' 23' ' ' HIS . 1.0 OUTLIER -129.43 109.79 11.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.658 179.912 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 62.4 t80 -116.97 136.01 53.26 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.473 1.108 . . . . 0.0 110.996 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.539 HG13 ' HB2' ' A' ' 30' ' ' LYS . 4.1 t -120.53 142.65 35.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.458 1.099 . . . . 0.0 109.292 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -129.1 74.5 1.59 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.286 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -95.59 -31.61 7.37 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.413 1.07 . . . . 0.0 110.974 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . 0.609 ' CD2' HD12 ' B' ' 33' ' ' ILE . 6.3 m-85 -83.01 120.37 25.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.481 0.754 . . . . 0.0 111.028 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.539 ' HB2' HG13 ' A' ' 25' ' ' VAL . 0.6 OUTLIER -119.74 135.46 54.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.453 1.096 . . . . 0.0 109.319 179.983 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -127.63 125.71 40.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 108.319 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -127.24 133.1 50.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.103 . . . . 0.0 110.324 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.579 HD13 ' CE2' ' B' ' 29' ' ' TYR . 81.4 mt -126.43 66.39 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.544 ' HA ' ' CG ' ' A' ' 21' ' ' LYS . 0.2 OUTLIER -103.77 151.67 22.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 179.974 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.549 ' HB3' ' NZ ' ' A' ' 21' ' ' LYS . . . . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.531 1.144 . . . . 0.0 109.288 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 19.0 m . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.341 -0.244 . . . . 0.0 110.341 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . 0.503 ' HB2' ' CE3' ' B' ' 22' ' ' TRP . . . -107.71 106.61 17.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.225 -179.953 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -120.63 136.13 54.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.429 1.081 . . . . 0.0 109.286 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 21.9 p-10 -102.73 89.51 3.51 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.427 1.079 . . . . 0.0 109.298 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 5.4 t -118.74 142.88 47.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 110.378 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -75.05 -66.46 0.76 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.412 1.07 . . . . 0.0 109.275 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 32.1 m -90.66 163.57 2.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 109.293 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -104.94 163.65 12.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.347 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.49 97.19 4.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.105 . . . . 0.0 109.317 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . 0.503 ' CE3' ' HB2' ' B' ' 13' ' ' ALA . 30.9 t-105 -114.15 118.98 35.54 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 8.4 p-80 -105.43 136.33 45.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.552 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . 0.499 ' CE2' HD12 ' B' ' 26' ' ' LEU . 5.3 t80 -131.28 110.33 11.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 111.007 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . 0.804 HG12 ' HA ' ' B' ' 30' ' ' LYS . 31.9 m -126.2 93.89 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 0.0 109.33 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.499 HD12 ' CE2' ' B' ' 24' ' ' PHE . 8.4 mt -103.48 130.14 50.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 109.274 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -153.24 41.78 0.67 Allowed Glycine 0 CA--C 1.529 0.919 0 O-C-N 124.52 1.138 . . . . 0.0 111.017 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . 0.579 ' CE2' HD13 ' A' ' 33' ' ' ILE . 8.7 m-85 -119.11 147.57 44.02 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.492 0.76 . . . . 0.0 110.952 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . 0.804 ' HA ' HG12 ' B' ' 25' ' ' VAL . 4.1 tptt -124.33 83.17 2.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.319 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 6.7 t -109.57 130.03 55.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.148 . . . . 0.0 108.33 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 19.2 tt0 -118.32 137.88 52.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 110.247 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . 0.609 HD12 ' CD2' ' A' ' 29' ' ' TYR . 41.0 mm -119.97 111.51 32.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.161 . . . . 0.0 109.299 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -114.05 81.52 1.55 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.285 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.31 179.936 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.523 ' O ' HG22 ' A' ' 12' ' ' THR . 7.0 m . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.439 -0.208 . . . . 0.0 110.439 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -160.0 161.78 34.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.569 1.168 . . . . 0.0 109.327 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -131.54 137.31 48.43 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.474 1.109 . . . . 0.0 109.288 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -110.98 128.07 55.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 1.143 . . . . 0.0 109.317 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . 0.404 ' O ' HG22 ' A' ' 16' ' ' THR . 28.5 m -124.6 63.43 1.11 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 110.441 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -40.33 -69.32 0.13 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.342 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 24.9 m -75.06 161.09 4.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -126.76 163.09 24.3 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.539 1.149 . . . . 0.0 110.316 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 26.8 tttt -132.58 148.62 52.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.558 1.161 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 35.7 p-90 -124.99 109.19 12.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 107.984 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.481 ' CE1' ' CD ' ' A' ' 32' ' ' GLU . 5.5 t60 -101.75 106.28 17.27 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.532 1.145 . . . . 0.0 109.612 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.938 ' CZ ' HD21 ' A' ' 26' ' ' LEU . 44.6 t80 -121.08 84.61 2.26 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.476 1.11 . . . . 0.0 110.959 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.754 ' O ' HG13 ' A' ' 25' ' ' VAL . 10.0 p -118.44 75.36 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.318 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.938 HD21 ' CZ ' ' A' ' 24' ' ' PHE . 2.4 pp -125.94 150.56 47.9 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 109.276 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -154.29 38.64 0.68 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.563 1.164 . . . . 0.0 110.986 -179.946 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . 0.567 ' CD2' HD12 ' B' ' 33' ' ' ILE . 3.5 m-85 -129.58 105.15 7.87 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 0.751 . . . . 0.0 110.981 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.554 ' HA ' HG23 ' A' ' 25' ' ' VAL . 0.4 OUTLIER -104.11 91.02 3.77 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 43.1 t -133.23 114.42 13.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.427 1.079 . . . . 0.0 108.403 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . 0.481 ' CD ' ' CE1' ' A' ' 23' ' ' HIS . 15.5 mt-10 -120.88 120.62 36.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 110.314 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.62 HD12 ' CD2' ' B' ' 29' ' ' TYR . 45.9 mm -119.23 140.34 43.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 109.261 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.2 pp -122.93 147.02 47.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.563 1.164 . . . . 0.0 109.304 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.304 179.967 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 15.0 t . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -111.58 92.69 4.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.449 1.093 . . . . 0.0 109.238 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 9.4 tp -121.57 89.89 3.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.58 1.175 . . . . 0.0 109.265 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 7.0 p-10 -113.91 70.78 0.73 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.15 . . . . 0.0 109.309 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 5.3 t -143.13 143.76 31.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.115 . . . . 0.0 110.421 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -64.49 -55.48 20.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.236 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 12.2 p -68.24 139.2 21.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.604 1.19 . . . . 0.0 109.272 -179.909 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . 0.516 ' O ' ' CE ' ' B' ' 21' ' ' LYS . 3.2 tt0 -159.53 85.13 0.77 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.425 1.078 . . . . 0.0 110.321 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . 0.536 ' CG ' ' HA ' ' B' ' 34' ' ' LEU . 16.7 mmtt -139.09 164.46 29.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.126 . . . . 0.0 109.34 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -113.81 125.03 53.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 108.097 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . 0.429 ' O ' ' CG ' ' B' ' 23' ' ' HIS . 0.8 OUTLIER -123.48 92.6 3.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.623 -179.982 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . 0.748 ' CZ ' HD12 ' B' ' 26' ' ' LEU . 11.9 t80 -123.77 106.99 10.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 111.014 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . 0.445 ' O ' HG22 ' B' ' 25' ' ' VAL . 5.0 p -124.55 66.12 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.748 HD12 ' CZ ' ' B' ' 24' ' ' PHE . 44.9 mt -112.41 151.9 29.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.391 1.057 . . . . 0.0 109.268 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -153.08 44.78 0.6 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.557 1.16 . . . . 0.0 111.021 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . 0.62 ' CD2' HD12 ' A' ' 33' ' ' ILE . 3.4 m-85 -134.61 110.87 9.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 0.759 . . . . 0.0 110.998 -179.946 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 2.1 ttpp -105.49 90.78 3.52 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 179.947 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 15.7 t -125.23 117.64 24.27 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.119 . . . . 0.0 108.247 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -125.54 100.43 6.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.426 1.079 . . . . 0.0 110.317 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . 0.567 HD12 ' CD2' ' A' ' 29' ' ' TYR . 21.9 mm -106.47 73.6 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 109.253 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.536 ' HA ' ' CG ' ' B' ' 21' ' ' LYS . 0.2 OUTLIER -111.43 153.36 26.21 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.577 1.173 . . . . 0.0 109.317 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . 0.459 ' HB3' ' HE3' ' B' ' 21' ' ' LYS . . . . . . . . 0 C--N 1.324 -0.535 0 O-C-N 124.562 1.164 . . . . 0.0 109.321 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 5.8 p . . . . . 0 N--CA 1.452 -0.35 0 CA-C-O 120.578 0.228 . . . . 0.0 110.413 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.935 ' HB2' ' HB3' ' A' ' 22' ' ' TRP . . . -105.5 164.5 11.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.417 1.073 . . . . 0.0 109.325 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 4.1 pp -101.64 133.26 46.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.406 1.066 . . . . 0.0 109.305 179.948 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.1 p30 -106.66 92.72 4.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.32 179.945 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 30.2 p -123.84 142.76 50.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 110.34 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -165.32 30.25 0.06 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.547 1.154 . . . . 0.0 109.285 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 3.2 m -133.06 142.42 42.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 8.2 tm0? -143.47 93.33 2.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 110.308 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.579 ' O ' ' HB1' ' A' ' 13' ' ' ALA . 0.1 OUTLIER -133.5 153.74 51.39 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.423 1.077 . . . . 0.0 109.335 -179.973 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.935 ' HB3' ' HB2' ' A' ' 13' ' ' ALA . 8.8 p-90 -123.8 124.78 43.43 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 108.056 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 2.4 t-160 -116.76 102.7 9.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.611 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.786 ' CE2' HD11 ' A' ' 26' ' ' LEU . 10.3 t80 -122.82 107.97 12.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 110.966 -179.929 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.617 HG22 ' HD3' ' A' ' 27' ' ' DPR . 6.9 p -112.99 136.96 47.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.267 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.786 HD11 ' CE2' ' A' ' 24' ' ' PHE . 2.0 mp -126.38 77.9 1.73 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.437 1.086 . . . . 0.0 109.293 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . 0.617 ' HD3' HG22 ' A' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -101.35 -24.36 8.94 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.481 1.113 . . . . 0.0 110.971 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . 0.568 ' CD1' HG12 ' B' ' 33' ' ' ILE . 3.3 m-85 -76.96 102.24 6.33 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.46 0.741 . . . . 0.0 111.002 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 12.2 ttmt -114.53 112.39 22.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.446 1.091 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -127.62 96.17 4.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 108.349 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -113.33 125.36 54.19 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.546 1.154 . . . . 0.0 110.24 -179.945 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 2.7 mp -130.28 122.76 54.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 109.271 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -114.43 139.92 49.12 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 109.281 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.258 179.97 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 28.1 p . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.418 -0.216 . . . . 0.0 110.418 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -125.85 122.64 36.7 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.459 1.099 . . . . 0.0 109.257 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 1.2 mm? -108.68 139.79 42.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.43 1.081 . . . . 0.0 109.226 -179.944 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 25.0 p-10 -99.54 136.05 40.04 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.271 179.94 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . 0.716 ' O ' HG23 ' B' ' 16' ' ' THR . 15.3 t -136.29 70.63 1.42 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 110.485 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -44.2 -63.25 0.91 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.092 . . . . 0.0 109.238 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 7.4 m -74.64 162.11 4.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.265 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 43.9 mt-30 -124.2 147.12 48.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.163 . . . . 0.0 110.273 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 28.0 pttt -134.74 130.9 36.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 2.7 p90 -126.37 92.8 3.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 108.016 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 31.1 p-80 -106.91 129.48 54.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.449 1.093 . . . . 0.0 109.561 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 56.9 t80 -125.54 100.31 6.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 110.925 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 20.8 m -101.11 138.25 25.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 109.366 179.905 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 7.6 mt -125.41 60.25 1.24 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.608 1.192 . . . . 0.0 109.284 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -72.25 -35.16 60.56 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.489 1.118 . . . . 0.0 111.0 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 4.6 m-85 -77.37 109.3 11.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 0.776 . . . . 0.0 111.013 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 1.6 mttm -111.7 91.02 3.5 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.565 1.165 . . . . 0.0 109.369 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -114.02 101.54 9.34 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 108.267 -179.922 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -126.37 136.04 52.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 110.245 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . 0.568 HG12 ' CD1' ' A' ' 29' ' ' TYR . 3.3 mp -133.18 148.91 31.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.098 . . . . 0.0 109.362 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -118.87 128.0 54.03 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.539 1.149 . . . . 0.0 109.354 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.408 1.068 . . . . 0.0 109.255 -179.917 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 49.6 p . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.394 -0.225 . . . . 0.0 110.394 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -143.45 64.98 1.33 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 0.0 109.294 -179.938 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.414 ' O ' HG13 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -146.06 67.04 1.19 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.544 1.153 . . . . 0.0 109.278 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 19.0 p-10 -123.0 105.12 9.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.367 179.931 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . 0.572 HG23 ' O ' ' A' ' 16' ' ' THR . 9.7 t -135.35 64.95 1.57 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 0.0 110.416 -179.942 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . 0.432 ' O ' ' C ' ' A' ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.432 ' C ' ' O ' ' A' ' 17' ' ' DPR . . . -37.58 -62.96 0.49 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 109.31 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.414 HG13 ' O ' ' A' ' 14' ' ' LEU . 13.3 p -111.04 150.89 13.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.544 1.153 . . . . 0.0 109.279 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -134.97 77.57 1.69 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.455 1.097 . . . . 0.0 110.346 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.408 ' O ' ' HG3' ' A' ' 21' ' ' LYS . 14.5 ptmt -113.56 76.12 0.96 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.458 1.099 . . . . 0.0 109.258 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.65 ' O ' ' CD1' ' A' ' 22' ' ' TRP . 0.1 OUTLIER -132.83 72.29 1.49 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.137 . . . . 0.0 107.979 -179.938 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.584 ' HB2' ' HA ' ' A' ' 32' ' ' GLU . 0.2 OUTLIER -98.37 175.39 6.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 0.0 109.623 179.972 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.543 ' CZ ' ' HB2' ' A' ' 26' ' ' LEU . 2.8 t80 -134.29 119.76 19.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 110.973 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 6.2 p -100.64 150.47 5.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.543 ' HB2' ' CZ ' ' A' ' 24' ' ' PHE . 1.2 tm? -161.23 79.92 0.6 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.133 . . . . 0.0 109.348 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -80.22 -37.1 22.42 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.464 1.103 . . . . 0.0 111.02 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 6.2 m-85 -75.2 102.08 4.85 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 0.765 . . . . 0.0 110.988 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.416 ' O ' ' SG ' ' B' ' 31' ' ' CYS . 1.3 ptpt -129.1 137.81 51.46 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.095 . . . . 0.0 109.295 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -132.26 93.93 3.36 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.453 1.096 . . . . 0.0 108.392 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . 0.584 ' HA ' ' HB2' ' A' ' 23' ' ' HIS . 4.2 pm0 -89.15 150.99 22.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 110.321 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.431 ' O ' HG22 ' A' ' 33' ' ' ILE . 97.0 mt -135.86 78.45 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.503 1.127 . . . . 0.0 109.313 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.448 ' HG ' ' N ' ' A' ' 35' ' ' ALA . 0.2 OUTLIER -110.56 146.68 35.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.42 1.075 . . . . 0.0 109.317 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.448 ' N ' ' HG ' ' A' ' 34' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.28 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.2 t . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.41 -0.218 . . . . 0.0 110.41 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -116.74 144.76 44.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.384 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -113.93 108.15 16.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.429 1.081 . . . . 0.0 109.342 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -123.9 91.06 3.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.562 1.164 . . . . 0.0 109.284 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . 0.616 ' O ' HG22 ' B' ' 19' ' ' VAL . 60.4 p -124.75 138.45 54.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 110.379 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -176.8 35.98 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 0.0 109.264 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . 0.616 HG22 ' O ' ' B' ' 16' ' ' THR . 30.4 m -119.84 130.62 73.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 109.294 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 18.5 tt0 -123.76 102.4 7.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.167 . . . . 0.0 110.311 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . 0.412 ' O ' ' HG3' ' B' ' 21' ' ' LYS . 0.4 OUTLIER -127.84 100.2 5.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . 0.608 ' CZ2' ' CD1' ' B' ' 24' ' ' PHE . 0.1 OUTLIER -122.31 122.33 38.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 108.036 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 3.3 p-80 -114.49 123.84 50.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 109.659 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . 0.624 ' CE2' HD12 ' B' ' 26' ' ' LEU . 0.8 OUTLIER -128.89 118.43 22.66 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 110.98 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . 0.415 HG13 ' O ' ' B' ' 29' ' ' TYR . 40.1 t -123.74 92.05 2.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.624 HD12 ' CE2' ' B' ' 24' ' ' PHE . 13.2 mt -110.48 144.12 39.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.443 1.089 . . . . 0.0 109.313 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -147.74 41.99 0.9 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.534 1.146 . . . . 0.0 110.934 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . 0.417 ' CD1' HG23 ' A' ' 33' ' ' ILE . 13.2 m-85 -130.79 154.28 48.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 0.772 . . . . 0.0 110.97 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 1.5 mtmp? -122.65 103.99 9.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.122 . . . . 0.0 109.352 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . 0.416 ' SG ' ' O ' ' A' ' 30' ' ' LYS . 4.7 t -119.71 128.92 54.24 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.448 1.092 . . . . 0.0 108.299 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -133.38 114.08 13.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.46 1.1 . . . . 0.0 110.243 -179.913 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 15.1 mt -107.24 108.08 24.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.419 1.074 . . . . 0.0 109.335 179.951 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.4 pp -105.65 148.62 27.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.467 1.105 . . . . 0.0 109.354 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.452 1.095 . . . . 0.0 109.305 -179.986 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 69.1 p . . . . . 0 N--CA 1.452 -0.366 0 N-CA-C 110.444 -0.206 . . . . 0.0 110.444 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -106.21 167.11 10.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.55 1.156 . . . . 0.0 109.29 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -105.58 116.07 31.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.31 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 27.7 t-20 -83.7 116.6 22.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.156 . . . . 0.0 109.275 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.8 m -133.59 128.91 36.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.377 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -134.6 -74.78 0.47 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.587 1.18 . . . . 0.0 109.293 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 8.0 p -67.14 134.65 29.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 109.292 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 8.4 pt20 -99.85 151.7 20.98 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.139 . . . . 0.0 110.229 -179.933 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 6.3 mttt -135.59 135.05 39.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.437 ' CZ3' ' HB2' ' A' ' 24' ' ' PHE . 1.9 p-90 -120.84 122.99 41.47 Favored 'General case' 0 C--N 1.326 -0.443 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 6.1 p-80 -94.54 134.14 37.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.088 . . . . 0.0 109.593 179.94 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.437 ' HB2' ' CZ3' ' A' ' 22' ' ' TRP . 69.4 t80 -135.59 95.59 3.28 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.434 1.084 . . . . 0.0 110.944 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.628 HG12 ' HD3' ' A' ' 27' ' ' DPR . 28.1 t -110.4 138.68 37.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.427 HD23 ' HA ' ' A' ' 26' ' ' LEU . 6.8 mt -141.0 78.5 1.65 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.128 . . . . 0.0 109.311 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . 0.628 ' HD3' HG12 ' A' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -67.27 -23.95 73.38 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.424 1.078 . . . . 0.0 111.026 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . 0.578 ' CD2' HD12 ' B' ' 33' ' ' ILE . 45.9 m-85 -77.74 112.05 14.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 0.762 . . . . 0.0 111.025 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 2.0 tttt -136.52 102.0 4.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.296 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . 0.519 ' HB2' ' HA ' ' B' ' 31' ' ' CYS . 0.0 OUTLIER -155.64 166.44 33.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 108.32 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . 0.468 ' N ' ' SG ' ' A' ' 31' ' ' CYS . 0.8 OUTLIER -147.64 164.69 32.71 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 1.141 . . . . 0.0 110.259 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 75.9 mt -135.29 143.73 36.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.311 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 2.8 pp -115.57 129.73 56.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.241 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.424 0 O-C-N 124.479 1.112 . . . . 0.0 109.254 -179.977 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 12.4 m . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.351 -0.24 . . . . 0.0 110.351 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -123.35 124.48 43.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.356 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -113.78 127.32 55.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.51 1.131 . . . . 0.0 109.279 -179.955 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 21.8 m-20 -113.29 132.02 55.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.333 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 3.3 t -132.27 59.38 1.72 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 110.336 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -43.55 -72.68 0.06 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.454 1.096 . . . . 0.0 109.32 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 21.8 m -68.44 148.79 11.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.513 1.133 . . . . 0.0 109.248 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -126.88 148.52 50.0 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.5 1.125 . . . . 0.0 110.354 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 11.4 tmtt? -111.36 74.68 0.88 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.599 1.187 . . . . 0.0 109.293 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . 0.413 ' O ' ' CD1' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -114.19 127.94 56.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 107.964 -179.985 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 73.4 t60 -100.79 161.64 13.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.11 . . . . 0.0 109.624 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . 0.539 ' CZ ' HD11 ' B' ' 26' ' ' LEU . 10.2 t80 -152.75 120.86 6.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.577 1.173 . . . . 0.0 110.978 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 9.6 p -130.37 131.46 65.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.543 1.152 . . . . 0.0 109.345 179.932 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.539 HD11 ' CZ ' ' B' ' 24' ' ' PHE . 26.8 mt -133.84 89.34 2.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.449 1.093 . . . . 0.0 109.281 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -88.02 -19.44 53.36 Favored Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.458 1.099 . . . . 0.0 111.016 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 6.8 m-85 -77.09 126.08 30.37 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.434 0.726 . . . . 0.0 111.03 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 5.0 ttpt -128.9 94.01 3.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 109.308 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . 0.519 ' HA ' ' HB2' ' A' ' 31' ' ' CYS . 0.1 OUTLIER -111.42 147.39 35.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 108.29 179.995 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . 0.486 ' OE1' HD22 ' B' ' 34' ' ' LEU . 48.5 tt0 -147.65 145.41 28.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.286 179.929 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . 0.578 HD12 ' CD2' ' A' ' 29' ' ' TYR . 3.6 mm -122.8 89.3 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 109.3 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.486 HD22 ' OE1' ' B' ' 32' ' ' GLU . 0.7 OUTLIER -113.7 131.69 56.08 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.488 1.117 . . . . 0.0 109.291 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.491 1.12 . . . . 0.0 109.279 179.974 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.424 ' O ' ' HB2' ' A' ' 13' ' ' ALA . 35.3 p . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 110.399 -0.223 . . . . 0.0 110.399 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.424 ' HB2' ' O ' ' A' ' 12' ' ' THR . . . 179.6 123.45 0.06 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.141 . . . . 0.0 109.245 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -123.74 114.64 20.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.569 1.168 . . . . 0.0 109.242 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.9 m-20 -100.47 81.08 2.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.235 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . 0.408 ' O ' ' CG2' ' A' ' 16' ' ' THR . 1.1 t -110.92 119.91 40.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 110.379 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -51.89 -72.68 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.113 . . . . 0.0 109.266 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 17.9 m -65.48 165.87 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.438 1.087 . . . . 0.0 109.329 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.6 pp0? -132.57 164.28 26.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.118 . . . . 0.0 110.356 179.938 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 12.4 ttpt -115.86 141.78 47.64 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.565 1.166 . . . . 0.0 109.267 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.457 ' HD1' HG22 ' A' ' 33' ' ' ILE . 0.1 OUTLIER -126.12 114.48 18.43 Favored 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 107.991 -1.114 . . . . 0.0 107.991 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -92.08 150.36 21.0 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.097 . . . . 0.0 109.573 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.568 ' CD2' ' O ' ' A' ' 24' ' ' PHE . 40.8 t80 -165.21 73.66 0.21 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 111.069 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.606 HG12 ' HA ' ' A' ' 30' ' ' LYS . 24.9 m -112.0 102.11 13.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.25 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.595 ' O ' HD12 ' A' ' 26' ' ' LEU . 3.6 pp -121.14 147.31 45.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -158.34 32.0 0.49 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.478 1.111 . . . . 0.0 111.006 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . 0.581 ' CE2' HG21 ' B' ' 33' ' ' ILE . 6.8 m-85 -114.06 163.91 14.53 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 0.771 . . . . 0.0 111.019 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.606 ' HA ' HG12 ' A' ' 25' ' ' VAL . 5.1 mttm -132.85 112.81 12.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 33.6 m -129.04 125.06 36.47 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.493 1.121 . . . . 0.0 108.299 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -137.71 116.66 12.41 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.428 1.08 . . . . 0.0 110.274 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.6 HD12 ' CD2' ' B' ' 29' ' ' TYR . 7.1 tt -108.72 153.47 10.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 109.262 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 2.4 mm? -122.9 80.32 1.74 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.103 . . . . 0.0 109.303 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.578 1.174 . . . . 0.0 109.28 179.983 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 12.4 t . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.367 -0.235 . . . . 0.0 110.367 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . 0.813 ' HB2' ' CE3' ' B' ' 22' ' ' TRP . . . -93.45 69.98 4.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.552 1.158 . . . . 0.0 109.308 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 1.1 mm? -114.93 123.57 49.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 49.2 t-20 -74.13 115.59 13.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.555 1.159 . . . . 0.0 109.321 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . 0.446 ' HA ' ' HD2' ' B' ' 17' ' ' DPR . 20.7 m -105.36 95.72 6.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 110.343 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . 0.446 ' HD2' ' HA ' ' B' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -85.0 -61.28 1.81 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.263 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 35.4 m -79.53 147.29 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.423 1.077 . . . . 0.0 109.334 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -118.4 162.35 18.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.421 1.076 . . . . 0.0 110.312 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.2 tttt -132.56 112.32 11.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.151 . . . . 0.0 109.286 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . 0.813 ' CE3' ' HB2' ' B' ' 13' ' ' ALA . 19.4 t-105 -126.72 93.69 3.85 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 107.932 -1.136 . . . . 0.0 107.932 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 7.0 t-160 -106.27 106.44 16.95 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.53 1.143 . . . . 0.0 109.566 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . 0.599 ' CD2' HD12 ' B' ' 26' ' ' LEU . 1.4 t80 -118.68 109.01 15.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 0.0 111.031 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . 0.416 HG13 ' O ' ' B' ' 25' ' ' VAL . 7.3 p -124.16 68.03 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.325 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.784 ' C ' HD22 ' B' ' 26' ' ' LEU . 0.0 OUTLIER -105.84 152.79 22.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.63 1.206 . . . . 0.0 109.271 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . 0.408 ' N ' HD22 ' B' ' 26' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -162.68 32.04 0.3 Allowed Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.552 1.158 . . . . 0.0 110.972 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . 0.6 ' CD2' HD12 ' A' ' 33' ' ' ILE . 0.2 OUTLIER -122.65 110.66 15.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.563 0.802 . . . . 0.0 110.961 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.9 97.46 10.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.604 1.19 . . . . 0.0 109.302 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 4.7 t -128.91 134.26 48.19 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.471 1.107 . . . . 0.0 108.292 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 11.7 pt-20 -141.94 142.87 33.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 110.261 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . 0.581 HG21 ' CE2' ' A' ' 29' ' ' TYR . 0.0 OUTLIER -127.37 123.7 62.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.536 1.147 . . . . 0.0 109.297 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -132.76 148.34 52.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.352 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.248 -179.959 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.529 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 1.2 t . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.422 -0.214 . . . . 0.0 110.422 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.529 ' HB3' ' O ' ' A' ' 12' ' ' THR . . . 73.27 68.97 0.11 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.562 1.164 . . . . 0.0 109.303 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 38.3 mt -124.01 161.18 26.02 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 109.374 179.916 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 69.3 m-20 -123.01 94.18 4.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 109.34 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . 0.608 HG23 ' HD2' ' A' ' 17' ' ' DPR . 1.3 m -126.22 142.0 51.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.42 1.075 . . . . 0.0 110.379 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . 0.608 ' HD2' HG23 ' A' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -64.29 -39.42 93.89 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.562 1.164 . . . . 0.0 109.287 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 66.1 t -101.15 134.95 39.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 109.222 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -116.52 152.41 34.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.551 1.157 . . . . 0.0 110.287 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 19.3 mttt -122.46 108.0 12.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.558 1.161 . . . . 0.0 109.277 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.63 ' HD1' HG22 ' A' ' 33' ' ' ILE . 2.6 t-105 -115.09 102.71 10.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 108.028 179.911 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 34.5 p-80 -127.1 106.51 9.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.436 1.085 . . . . 0.0 109.579 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.425 ' O ' ' CD2' ' A' ' 24' ' ' PHE . 84.4 t80 -127.18 85.27 2.35 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.449 1.093 . . . . 0.0 110.986 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.574 ' O ' HG23 ' A' ' 25' ' ' VAL . 12.7 m -125.78 108.24 19.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.581 1.176 . . . . 0.0 109.347 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.656 HD12 ' O ' ' A' ' 26' ' ' LEU . 3.5 pp -148.02 51.95 1.03 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . 0.507 ' CD ' ' N ' ' A' ' 26' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . 0.582 ' O ' ' CD2' ' A' ' 29' ' ' TYR . . . 74.33 -2.12 46.88 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.516 1.135 . . . . 0.0 110.98 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . 0.582 ' CD2' ' O ' ' A' ' 28' ' ' GLY . 0.3 OUTLIER 167.71 168.59 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 0.763 . . . . 0.0 110.95 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 11.0 mtpt -146.6 93.47 2.3 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.553 1.158 . . . . 0.0 109.258 -179.943 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 3.0 t -129.02 129.59 45.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.412 1.07 . . . . 0.0 108.296 179.928 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -148.44 109.78 4.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.45 1.094 . . . . 0.0 110.23 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.787 HD12 ' CD2' ' B' ' 29' ' ' TYR . 6.1 tt -98.09 137.11 26.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.446 1.091 . . . . 0.0 109.298 179.946 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -122.15 66.8 0.92 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 109.224 -179.926 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.456 1.097 . . . . 0.0 109.303 179.995 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 48.1 m . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.422 -0.214 . . . . 0.0 110.422 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -119.9 87.55 2.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.532 1.145 . . . . 0.0 109.319 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -117.84 132.7 56.41 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.489 1.118 . . . . 0.0 109.237 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 9.0 t-20 -117.71 97.09 5.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.446 1.091 . . . . 0.0 109.345 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 18.8 m -113.12 77.64 1.07 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 110.405 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -92.72 24.22 3.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 109.253 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 70.2 t -109.05 104.13 16.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.447 1.092 . . . . 0.0 109.287 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 2.6 tt0 -113.04 110.72 20.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.087 . . . . 0.0 110.297 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 20.4 tptt -123.14 109.97 14.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 0.0 109.32 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . 0.712 ' HD1' HG22 ' B' ' 33' ' ' ILE . 9.9 t-105 -116.73 95.02 4.84 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.145 . . . . 0.0 108.029 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 6.9 t60 -117.4 95.14 4.83 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.429 1.08 . . . . 0.0 109.592 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 83.5 t80 -127.06 139.49 52.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 110.972 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 13.0 p -117.47 129.08 74.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.36 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -123.35 79.98 1.74 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 109.332 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -98.25 -20.3 20.85 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.473 1.108 . . . . 0.0 110.982 -179.935 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . 0.787 ' CD2' HD12 ' A' ' 33' ' ' ILE . 5.9 m-85 -82.92 118.38 23.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 0.763 . . . . 0.0 111.013 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 2.4 mttp -110.78 108.52 18.4 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.455 1.097 . . . . 0.0 109.26 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 75.1 m -110.46 107.4 17.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 108.377 179.908 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 27.0 tt0 -129.08 115.52 17.87 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.14 . . . . 0.0 110.347 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . 0.712 HG22 ' HD1' ' B' ' 22' ' ' TRP . 6.3 tt -119.21 128.02 75.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.303 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -113.65 143.57 44.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 109.276 -179.954 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.558 HG23 HD23 ' A' ' 14' ' ' LEU . 2.4 m . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.4 -0.222 . . . . 0.0 110.4 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -109.31 70.49 0.74 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.558 HD23 HG23 ' A' ' 12' ' ' THR . 1.0 OUTLIER -109.07 65.92 0.62 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.305 179.973 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 19.2 p30 -129.68 132.29 46.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 109.227 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.9 t -138.71 59.18 1.64 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.541 1.151 . . . . 0.0 110.394 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -41.51 -70.6 0.1 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 109.316 179.945 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 70.3 t -115.25 146.8 19.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 109.28 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.777 ' HB3' ' HB2' ' A' ' 35' ' ' ALA . 19.1 tt0 -122.38 89.1 3.05 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.526 1.141 . . . . 0.0 110.287 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.462 ' HD3' ' CD1' ' A' ' 34' ' ' LEU . 0.8 OUTLIER -110.92 98.76 7.8 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.502 1.126 . . . . 0.0 109.339 179.953 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.545 ' CD1' ' O ' ' A' ' 22' ' ' TRP . 0.6 OUTLIER -139.01 99.78 3.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 108.016 -179.974 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 2.8 p-80 -100.43 163.2 12.48 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.562 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 15.7 t80 -131.2 112.56 12.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 179.939 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.448 HG23 ' HG2' ' A' ' 30' ' ' LYS . 9.0 p -102.59 141.44 18.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 109.344 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -153.04 82.91 1.21 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 109.272 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -81.97 -27.81 44.15 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.524 1.14 . . . . 0.0 111.04 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . 0.724 ' CD2' HD12 ' B' ' 33' ' ' ILE . 8.8 m-85 -72.53 112.84 8.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.431 0.724 . . . . 0.0 111.021 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.448 ' HG2' HG23 ' A' ' 25' ' ' VAL . 8.1 mtmt -118.58 126.13 51.3 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.387 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 5.1 t -130.51 122.01 26.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 108.288 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -114.82 134.52 55.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 110.289 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 88.8 mt -127.17 134.03 66.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.462 ' CD1' ' HD3' ' A' ' 21' ' ' LYS . 4.5 mm? -111.6 168.93 9.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 109.295 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.777 ' HB2' ' HB3' ' A' ' 20' ' ' GLN . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.583 1.177 . . . . 0.0 109.28 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.0 m . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.442 -0.206 . . . . 0.0 110.442 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . 0.469 ' HB1' ' CZ3' ' B' ' 22' ' ' TRP . . . -119.52 90.34 3.31 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.13 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 6.8 tp -122.42 167.33 13.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 30.3 t30 -112.8 129.4 56.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.107 . . . . 0.0 109.318 179.946 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 13.0 m -114.38 77.79 1.09 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.522 1.139 . . . . 0.0 110.433 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -74.79 -61.11 1.99 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.114 . . . . 0.0 109.325 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 7.0 p -94.8 144.84 8.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.243 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . 0.492 ' HG3' ' CE2' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -118.9 168.26 10.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 110.36 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -122.43 137.92 54.71 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.469 1.106 . . . . 0.0 109.331 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . 0.492 ' CE2' ' HG3' ' B' ' 20' ' ' GLN . 8.7 m95 -120.58 141.62 50.13 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.552 1.157 . . . . 0.0 107.975 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -129.06 108.9 10.75 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.528 1.143 . . . . 0.0 109.611 179.944 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 88.3 t80 -123.85 91.73 3.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 110.952 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . 0.624 HG22 ' HD3' ' B' ' 27' ' ' DPR . 13.2 p -114.64 121.08 66.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.245 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.412 HD22 ' O ' ' B' ' 25' ' ' VAL . 3.8 mm? -118.64 73.58 0.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 179.936 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . 0.624 ' HD3' HG22 ' B' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -79.77 -31.66 39.44 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.491 1.12 . . . . 0.0 110.99 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 5.3 m-85 -72.23 107.39 4.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.532 0.783 . . . . 0.0 111.057 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 7.5 tttt -117.33 96.12 5.27 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.546 1.153 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 34.5 m -120.31 130.4 54.43 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.536 1.147 . . . . 0.0 108.321 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -113.22 140.02 48.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.31 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . 0.724 HD12 ' CD2' ' A' ' 29' ' ' TYR . 23.5 mm -116.47 101.42 12.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 -179.932 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.53 HD23 ' H ' ' B' ' 34' ' ' LEU . 2.0 pt? -118.39 130.03 55.75 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 -179.951 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.352 179.964 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 98.6 m . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 110.45 -0.204 . . . . 0.0 110.45 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -142.54 66.53 1.33 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 109.311 -179.944 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 55.9 mt -141.3 141.15 33.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 109.255 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 33.8 p30 -129.91 71.19 1.44 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.146 . . . . 0.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 23.1 p -134.44 147.57 50.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.451 1.095 . . . . 0.0 110.414 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -103.08 16.34 26.9 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 109.341 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -120.18 97.58 5.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.116 . . . . 0.0 109.305 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -109.56 113.57 26.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 0.0 110.28 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 2.2 ptmt -128.94 74.2 1.56 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.426 1.079 . . . . 0.0 109.334 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.499 ' CD1' ' O ' ' A' ' 22' ' ' TRP . 0.1 OUTLIER -106.25 97.99 7.73 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.019 -1.104 . . . . 0.0 108.019 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 8.8 t-160 -104.94 111.85 24.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.596 1.185 . . . . 0.0 109.613 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 11.3 t80 -127.03 134.21 50.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 111.002 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 3.6 m -126.06 128.41 71.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.592 1.183 . . . . 0.0 109.288 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -130.37 61.94 1.59 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.458 1.099 . . . . 0.0 109.324 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -78.01 -18.24 77.09 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.495 1.122 . . . . 0.0 110.979 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . 0.617 ' CD2' HD12 ' B' ' 33' ' ' ILE . 31.7 m-85 -104.63 93.96 5.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.575 0.809 . . . . 0.0 110.978 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -123.5 144.49 49.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 6.5 m -130.3 132.41 45.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 108.332 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 29.6 tt0 -127.0 131.9 50.91 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.529 1.143 . . . . 0.0 110.348 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.51 HG13 ' CG ' ' B' ' 29' ' ' TYR . 0.0 OUTLIER -132.4 121.28 45.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -127.87 164.52 22.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.355 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.282 -179.906 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.1 m . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.407 -0.22 . . . . 0.0 110.407 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -117.13 116.44 27.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.361 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -114.7 100.9 8.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 109.305 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.9 m120 -118.46 82.43 1.85 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 109.278 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 2.4 m -118.61 124.38 47.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 110.396 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -131.35 26.9 4.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 109.336 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 64.1 t -109.54 127.88 65.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 109.252 -179.938 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -118.04 102.0 8.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 110.303 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . 0.454 ' HG2' HD12 ' B' ' 34' ' ' LEU . 35.5 mtpt -115.97 86.43 2.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.442 1.089 . . . . 0.0 109.279 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 38.4 t-105 -117.88 145.89 44.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 108.016 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -125.05 121.95 35.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 109.626 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . 0.486 ' CD1' ' N ' ' B' ' 25' ' ' VAL . 5.6 t80 -129.26 148.98 51.24 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.526 1.141 . . . . 0.0 110.975 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . 0.486 ' N ' ' CD1' ' B' ' 24' ' ' PHE . 24.1 m -124.92 139.35 51.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 0.0 109.278 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -125.88 62.17 1.24 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.137 . . . . 0.0 109.299 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -82.98 -14.78 74.24 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.501 1.126 . . . . 0.0 110.997 179.95 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . 0.51 ' CG ' HG13 ' A' ' 33' ' ' ILE . 15.4 m-85 -103.36 117.32 34.21 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.541 0.789 . . . . 0.0 110.95 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -107.82 128.4 54.56 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.456 1.098 . . . . 0.0 109.282 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 44.2 t -124.28 130.03 51.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 108.308 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 12.9 pt-20 -110.2 136.28 49.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 110.344 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . 0.617 HD12 ' CD2' ' A' ' 29' ' ' TYR . 7.8 mm -107.5 70.66 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 0.0 109.323 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.454 HD12 ' HG2' ' B' ' 21' ' ' LYS . 1.2 tp -113.01 125.53 54.51 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.106 . . . . 0.0 109.297 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.279 179.977 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.558 HG23 HD23 ' A' ' 14' ' ' LEU . 2.4 m . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.4 -0.222 . . . . 0.0 110.4 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -109.31 70.49 0.74 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.558 HD23 HG23 ' A' ' 12' ' ' THR . 1.0 OUTLIER -109.07 65.92 0.62 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.305 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 19.2 p30 -129.68 132.29 46.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 109.227 -179.952 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.9 t -138.71 59.18 1.64 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.541 1.151 . . . . 0.0 110.394 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -41.51 -70.6 0.1 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 109.316 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 70.3 t -115.25 146.8 19.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 109.28 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.777 ' HB3' ' HB2' ' A' ' 35' ' ' ALA . 19.1 tt0 -122.38 89.1 3.05 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.526 1.141 . . . . 0.0 110.287 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.462 ' HD3' ' CD1' ' A' ' 34' ' ' LEU . 0.8 OUTLIER -110.92 98.76 7.8 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.502 1.126 . . . . 0.0 109.339 179.953 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.545 ' CD1' ' O ' ' A' ' 22' ' ' TRP . 0.6 OUTLIER -139.01 99.78 3.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 108.016 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 2.8 p-80 -100.43 163.2 12.48 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.562 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 15.7 t80 -131.2 112.56 12.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 179.939 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.448 HG23 ' HG2' ' A' ' 30' ' ' LYS . 9.0 p -102.59 141.44 18.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 109.344 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -153.04 82.91 1.21 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 109.272 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -81.97 -27.81 44.15 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.524 1.14 . . . . 0.0 111.04 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . 0.724 ' CD2' HD12 ' B' ' 33' ' ' ILE . 8.8 m-85 -72.53 112.84 8.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.431 0.724 . . . . 0.0 111.021 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.448 ' HG2' HG23 ' A' ' 25' ' ' VAL . 8.1 mtmt -118.58 126.13 51.3 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.387 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 5.1 t -130.51 122.01 26.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 108.288 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -114.82 134.52 55.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 110.289 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 88.8 mt -127.17 134.03 66.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.462 ' CD1' ' HD3' ' A' ' 21' ' ' LYS . 4.5 mm? -111.6 168.93 9.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 109.295 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.777 ' HB2' ' HB3' ' A' ' 20' ' ' GLN . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.583 1.177 . . . . 0.0 109.28 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.0 m . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.442 -0.206 . . . . 0.0 110.442 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . 0.469 ' HB1' ' CZ3' ' B' ' 22' ' ' TRP . . . -119.52 90.34 3.31 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.13 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 6.8 tp -122.42 167.33 13.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 30.3 t30 -112.8 129.4 56.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.107 . . . . 0.0 109.318 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 13.0 m -114.38 77.79 1.09 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.522 1.139 . . . . 0.0 110.433 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -74.79 -61.11 1.99 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.114 . . . . 0.0 109.325 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 7.0 p -94.8 144.84 8.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.243 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . 0.492 ' HG3' ' CE2' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -118.9 168.26 10.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 110.36 179.975 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -122.43 137.92 54.71 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.469 1.106 . . . . 0.0 109.331 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . 0.492 ' CE2' ' HG3' ' B' ' 20' ' ' GLN . 8.7 m95 -120.58 141.62 50.13 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.552 1.157 . . . . 0.0 107.975 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -129.06 108.9 10.75 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.528 1.143 . . . . 0.0 109.611 179.944 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 88.3 t80 -123.85 91.73 3.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 110.952 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . 0.624 HG22 ' HD3' ' B' ' 27' ' ' DPR . 13.2 p -114.64 121.08 66.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.245 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.412 HD22 ' O ' ' B' ' 25' ' ' VAL . 3.8 mm? -118.64 73.58 0.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 179.936 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . 0.624 ' HD3' HG22 ' B' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -79.77 -31.66 39.44 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.491 1.12 . . . . 0.0 110.99 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 5.3 m-85 -72.23 107.39 4.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.532 0.783 . . . . 0.0 111.057 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 7.5 tttt -117.33 96.12 5.27 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.546 1.153 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 34.5 m -120.31 130.4 54.43 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.536 1.147 . . . . 0.0 108.321 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -113.22 140.02 48.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.31 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . 0.724 HD12 ' CD2' ' A' ' 29' ' ' TYR . 23.5 mm -116.47 101.42 12.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 -179.932 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.53 HD23 ' H ' ' B' ' 34' ' ' LEU . 2.0 pt? -118.39 130.03 55.75 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.352 179.964 . . . . . . . . 0 0 . 1 stop_ save_