data_1ytr_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 1ytr _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.417 ' O ' ' N ' ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 33.4 m -40.3 -45.92 2.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 0.0 110.407 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.435 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -43.49 -44.34 5.91 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 0.0 109.332 179.928 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.417 ' N ' ' O ' ' A' ' 11' ' ' ALA . 79.7 mt -42.88 -51.08 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 0.0 109.314 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.9 tmtt? -53.17 -41.06 64.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.232 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . 0.435 ' N ' ' O ' ' A' ' 13' ' ' ALA . 1.8 pt20 -54.22 -37.34 64.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.442 1.089 . . . . 0.0 110.307 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 56.5 t -51.86 -40.23 27.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.519 1.137 . . . . 0.0 109.324 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.74 -36.78 84.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.15 . . . . 0.0 109.254 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . 0.499 ' O ' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -64.12 -22.49 66.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.553 HD11 ' CZ2' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -89.9 -17.92 27.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.414 ' C ' ' N ' ' A' ' 23' ' ' LYS . 0.6 OUTLIER -80.53 -18.78 47.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 111.037 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.499 ' CE ' ' O ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -46.89 -25.58 0.8 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.092 . . . . 0.0 109.329 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.419 ' N ' ' HD3' ' A' ' 22' ' ' LYS . 0.7 OUTLIER -97.27 -33.2 11.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.525 1.141 . . . . 0.0 109.287 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' TRP . . . . . 0.553 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 37.8 m0 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 107.961 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' THR . . . . . 0.4 ' O ' ' C ' ' A' ' 13' ' ' ALA . 28.4 m -55.24 -46.39 76.01 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.503 1.127 . . . . 0.0 110.436 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -40.47 -52.48 2.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.122 . . . . 0.0 109.315 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 2.6 mp -43.3 -50.35 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.285 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.423 ' CD ' ' HE3' ' A' ' 18' ' ' LYS . 0.2 OUTLIER -54.07 -40.66 67.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.334 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 13' ' ' ALA . 0.3 OUTLIER -54.35 -36.22 63.59 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.446 1.091 . . . . 0.0 110.303 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 59.2 t -51.79 -40.84 28.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.541 1.15 . . . . 0.0 109.266 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.423 ' HE3' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -62.83 -36.43 83.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.297 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . 0.501 ' O ' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -64.07 -22.45 66.94 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.151 . . . . 0.0 109.325 -179.965 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.562 HD13 ' CZ2' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -90.01 -17.99 26.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.42 1.075 . . . . 0.0 109.267 179.977 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.422 ' O ' ' N ' ' A' ' 24' ' ' TRP . 0.7 OUTLIER -80.5 -18.77 47.53 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.545 1.153 . . . . 0.0 110.998 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.501 ' CE ' ' O ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -46.87 -25.63 0.81 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 109.326 179.925 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.411 ' N ' ' HD3' ' A' ' 22' ' ' LYS . 0.1 OUTLIER -97.69 -32.26 11.85 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.622 1.201 . . . . 0.0 109.298 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' TRP . . . . . 0.562 ' CZ2' HD13 ' A' ' 20' ' ' LEU . 39.9 m0 . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.531 1.145 . . . . 0.0 107.988 -179.941 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.416 ' O ' ' N ' ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' THR . . . . . 0.437 ' O ' ' N ' ' A' ' 15' ' ' LYS . 75.6 p -38.68 -50.87 1.66 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 110.428 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.444 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -39.93 -43.03 1.44 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 109.257 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.435 ' O ' ' CG2' ' A' ' 17' ' ' VAL . 49.0 mt -43.55 -47.61 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.51 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -59.23 -40.94 87.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.31 -180.0 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . 0.444 ' N ' ' O ' ' A' ' 13' ' ' ALA . 67.4 mt-30 -54.92 -26.94 39.46 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.547 1.154 . . . . 0.0 110.308 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.435 ' CG2' ' O ' ' A' ' 14' ' ' ILE . 58.8 t -51.3 -43.6 29.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.31 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.95 -34.78 78.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.25 -179.957 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . 0.42 ' O ' ' CD ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -65.07 -23.37 67.15 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.544 1.152 . . . . 0.0 109.236 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.466 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 0.2 OUTLIER -90.25 -15.19 31.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.332 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -80.09 -18.84 48.88 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.145 . . . . 0.0 111.017 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.438 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -54.02 -19.83 5.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.302 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.466 ' CG ' ' O ' ' A' ' 20' ' ' LEU . 0.0 OUTLIER -96.41 -34.76 11.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 0.0 109.232 -179.953 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' TRP . . . . . . . . . . . . . 47.1 m0 . . . . . 0 C--N 1.325 -0.483 0 N-CA-C 107.959 -1.126 . . . . 0.0 107.959 -179.96 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 63.1 m -62.18 -47.19 85.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.453 1.096 . . . . 0.0 110.364 -179.944 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -41.1 -48.95 3.42 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.325 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.467 ' O ' ' HB ' ' A' ' 17' ' ' VAL . 21.3 mt -41.97 -49.63 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 109.347 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.6 -51.4 6.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.445 1.09 . . . . 0.0 109.294 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -53.54 -42.71 67.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 110.32 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.467 ' HB ' ' O ' ' A' ' 14' ' ' ILE . 58.6 t -53.17 -38.0 29.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.442 1.089 . . . . 0.0 109.23 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.72 -36.73 83.93 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.512 1.133 . . . . 0.0 109.327 -179.94 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.56 -22.86 67.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.102 . . . . 0.0 109.276 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.425 ' CD1' ' O ' ' A' ' 20' ' ' LEU . 0.2 OUTLIER -90.74 -16.27 28.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.938 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.41 ' C ' ' N ' ' A' ' 23' ' ' LYS . 0.3 OUTLIER -75.55 -17.66 60.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 110.995 -179.997 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -45.67 -26.09 0.57 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.438 1.086 . . . . 0.0 109.228 -179.935 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.41 ' N ' ' C ' ' A' ' 21' ' ' PHE . 0.0 OUTLIER -95.41 -38.0 10.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 179.965 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' TRP . . . . . . . . . . . . . 34.3 m0 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 108.034 179.969 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.345 -0.613 . . . . 0.0 109.345 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' THR . . . . . 0.409 ' O ' ' C ' ' A' ' 13' ' ' ALA . 82.1 p -39.85 -48.58 2.3 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.469 1.106 . . . . 0.0 110.385 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.409 ' C ' ' O ' ' A' ' 12' ' ' THR . . . -39.99 -47.26 2.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.403 1.064 . . . . 0.0 109.255 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.642 ' O ' ' CG1' ' A' ' 17' ' ' VAL . 27.6 mt -45.72 -53.99 1.9 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 109.246 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.489 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.1 OUTLIER -44.47 -43.75 8.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -179.96 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 47.6 mt-30 -56.1 -42.14 76.31 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.495 1.122 . . . . 0.0 110.311 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.642 ' CG1' ' O ' ' A' ' 14' ' ' ILE . 2.1 p -54.08 -34.1 25.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.607 ' N ' HG13 ' A' ' 17' ' ' VAL . 0.0 OUTLIER -64.47 -37.37 87.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.155 . . . . 0.0 109.357 179.957 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . 0.41 ' CD ' ' C ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -67.3 -17.78 64.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.107 . . . . 0.0 109.318 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.56 HD13 ' CZ2' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -89.85 -16.9 29.11 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.577 1.173 . . . . 0.0 109.297 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.42 ' C ' ' N ' ' A' ' 23' ' ' LYS . 0.2 OUTLIER -70.52 -17.68 62.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 111.012 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -45.61 -26.35 0.59 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.113 . . . . 0.0 109.259 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.42 ' N ' ' C ' ' A' ' 21' ' ' PHE . 0.0 OUTLIER -98.64 -36.48 9.86 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.465 1.103 . . . . 0.0 109.258 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' TRP . . . . . 0.56 ' CZ2' HD13 ' A' ' 20' ' ' LEU . 36.5 m0 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.509 1.131 . . . . 0.0 108.046 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 109.356 -0.609 . . . . 0.0 109.356 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' THR . . . . . 0.421 ' O ' ' N ' ' A' ' 15' ' ' LYS . 0.7 OUTLIER -39.32 -49.92 1.99 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.56 1.162 . . . . 0.0 110.406 179.908 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.416 ' C ' ' O ' ' A' ' 12' ' ' THR . . . -39.44 -40.84 0.88 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.147 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.63 ' O ' ' CG1' ' A' ' 17' ' ' VAL . 82.9 mt -46.98 -52.49 4.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.569 1.168 . . . . 0.0 109.326 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.48 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -47.52 -41.74 21.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 109.269 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 34.7 mt-30 -55.56 -43.68 76.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 110.315 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.63 ' CG1' ' O ' ' A' ' 14' ' ' ILE . 2.4 p -55.25 -33.44 30.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.574 1.171 . . . . 0.0 109.257 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.587 ' N ' HG12 ' A' ' 17' ' ' VAL . 0.0 OUTLIER -64.76 -36.38 84.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . 0.419 ' O ' ' CD ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -67.65 -17.84 64.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 109.319 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.474 ' CD1' ' O ' ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.55 -16.28 31.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.569 1.168 . . . . 0.0 109.264 -179.95 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -72.19 -19.28 61.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 110.932 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.423 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -54.63 -19.68 6.56 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.53 1.144 . . . . 0.0 109.253 -179.932 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.46 ' HE3' ' CD1' ' A' ' 20' ' ' LEU . 0.5 OUTLIER -99.98 -27.88 13.36 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.449 1.093 . . . . 0.0 109.264 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' TRP . . . . . 0.412 ' NE1' ' HE3' ' A' ' 23' ' ' LYS . 44.1 m0 . . . . . 0 C--N 1.325 -0.484 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 64.4 p -59.86 -45.36 92.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 0.0 110.349 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.425 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -42.69 -47.98 5.45 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.442 1.089 . . . . 0.0 109.266 -179.918 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.436 ' O ' ' HB ' ' A' ' 17' ' ' VAL . 33.6 mt -41.83 -50.06 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.442 1.089 . . . . 0.0 109.312 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.53 -45.29 37.17 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . 0.425 ' N ' ' O ' ' A' ' 13' ' ' ALA . 54.1 mt-30 -54.18 -40.73 67.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.437 1.085 . . . . 0.0 110.359 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.436 ' HB ' ' O ' ' A' ' 14' ' ' ILE . 61.2 t -52.96 -38.07 27.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.56 -35.87 82.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.4 1.062 . . . . 0.0 109.325 179.942 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . 0.55 ' O ' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -66.19 -17.96 65.05 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.485 1.116 . . . . 0.0 109.334 179.946 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.576 ' CD1' ' CE2' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -95.63 -14.61 23.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 109.316 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -87.25 -19.19 28.68 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 111.01 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.551 ' C ' ' HD3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -65.54 -11.34 42.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.405 ' N ' ' CD ' ' A' ' 22' ' ' LYS . 1.2 ptpp? -116.42 7.05 13.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.429 1.081 . . . . 0.0 109.283 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' TRP . . . . . 0.576 ' CE2' ' CD1' ' A' ' 20' ' ' LEU . 22.9 m0 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 0.0 108.069 179.937 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.354 -0.61 . . . . 0.0 109.354 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -40.52 -48.28 2.79 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.479 1.112 . . . . 0.0 110.42 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -39.96 -46.33 2.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.641 ' O ' ' CG1' ' A' ' 17' ' ' VAL . 96.0 mt -45.96 -53.46 2.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.106 . . . . 0.0 109.316 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.503 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -43.63 -43.74 5.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 -179.939 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . 0.402 ' CG ' ' N ' ' A' ' 17' ' ' VAL . 1.0 OUTLIER -56.11 -42.36 76.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.272 179.977 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.641 ' CG1' ' O ' ' A' ' 14' ' ' ILE . 2.2 p -53.96 -34.14 25.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.568 1.167 . . . . 0.0 109.295 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.599 ' N ' HG12 ' A' ' 17' ' ' VAL . 0.0 OUTLIER -64.59 -37.33 87.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.269 -179.95 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . 0.41 ' CD ' ' C ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -67.37 -17.7 64.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.427 1.079 . . . . 0.0 109.315 179.967 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.504 ' CD1' ' CE2' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -89.69 -16.95 29.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.409 1.068 . . . . 0.0 109.286 179.971 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.418 ' C ' ' N ' ' A' ' 23' ' ' LYS . 0.2 OUTLIER -70.69 -17.71 62.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 111.011 -179.975 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -45.59 -26.32 0.58 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.423 ' HG3' ' O ' ' A' ' 20' ' ' LEU . 0.1 OUTLIER -98.43 -36.65 9.89 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.122 . . . . 0.0 109.262 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' TRP . . . . . 0.504 ' CE2' ' CD1' ' A' ' 20' ' ' LEU . 36.6 m0 . . . . . 0 C--N 1.325 -0.495 0 N-CA-C 107.965 -1.124 . . . . 0.0 107.965 -179.921 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.412 ' O ' ' N ' ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' THR . . . . . 0.412 ' O ' ' C ' ' A' ' 13' ' ' ALA . 0.6 OUTLIER -39.21 -48.49 1.78 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.13 . . . . 0.0 110.44 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.412 ' C ' ' O ' ' A' ' 12' ' ' THR . . . -39.78 -41.93 1.19 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.534 1.146 . . . . 0.0 109.352 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.617 ' O ' ' CG1' ' A' ' 17' ' ' VAL . 23.1 mt -46.79 -53.84 2.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.406 1.066 . . . . 0.0 109.334 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.458 ' O ' ' HB3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -45.01 -42.16 8.08 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . 0.423 ' CG ' ' N ' ' A' ' 17' ' ' VAL . 0.7 OUTLIER -55.59 -43.64 76.21 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.451 1.094 . . . . 0.0 110.283 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.617 ' CG1' ' O ' ' A' ' 14' ' ' ILE . 2.6 p -54.87 -33.66 28.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.484 1.115 . . . . 0.0 109.349 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.598 ' N ' HG11 ' A' ' 17' ' ' VAL . 0.0 OUTLIER -64.8 -36.51 84.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.332 179.925 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . 0.42 ' O ' ' CD ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -67.71 -17.76 64.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.473 1.108 . . . . 0.0 109.279 179.994 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.473 ' CD1' ' O ' ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.47 -16.38 30.96 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.397 1.061 . . . . 0.0 109.32 -179.959 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -72.03 -19.09 61.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.137 . . . . 0.0 111.022 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.44 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -54.82 -19.62 6.85 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.551 1.157 . . . . 0.0 109.289 179.964 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.462 ' HE3' ' CD1' ' A' ' 20' ' ' LEU . 0.4 OUTLIER -100.06 -24.02 14.72 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 109.305 -179.945 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' TRP . . . . . 0.41 ' NE1' ' HE3' ' A' ' 23' ' ' LYS . 45.2 m0 . . . . . 0 C--N 1.324 -0.536 0 O-C-N 124.485 1.116 . . . . 0.0 108.048 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 24.7 p -66.18 -45.56 80.42 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.427 1.08 . . . . 0.0 110.379 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -43.21 -42.88 4.44 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.542 1.151 . . . . 0.0 109.263 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.627 ' O ' ' CG1' ' A' ' 17' ' ' VAL . 56.7 mt -46.52 -52.53 3.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 109.347 -179.935 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.485 ' CD ' ' N ' ' A' ' 16' ' ' GLN . 0.0 OUTLIER -45.74 -43.08 12.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.565 1.165 . . . . 0.0 109.349 179.936 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . 0.485 ' N ' ' CD ' ' A' ' 15' ' ' LYS . 13.2 mm-40 -55.83 -43.18 76.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.275 179.935 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.627 ' CG1' ' O ' ' A' ' 14' ' ' ILE . 2.1 p -54.41 -33.84 27.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 0.0 109.361 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.605 ' N ' HG13 ' A' ' 17' ' ' VAL . 0.0 OUTLIER -64.51 -37.06 86.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.331 179.937 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . 0.41 ' CD ' ' C ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -67.45 -17.75 64.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.555 1.16 . . . . 0.0 109.272 -179.951 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.451 ' CD1' ' O ' ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.6 -16.9 29.55 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 179.942 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.428 ' O ' ' N ' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -71.26 -17.66 62.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 110.982 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -45.75 -26.26 0.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.283 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.426 ' HG3' ' O ' ' A' ' 20' ' ' LEU . 0.0 OUTLIER -97.34 -33.73 11.32 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.434 1.084 . . . . 0.0 109.309 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' TRP . . . . . 0.428 ' N ' ' O ' ' A' ' 21' ' ' PHE . 37.4 m0 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 108.027 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.471 ' HA ' ' CD1' ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 3.3 m -72.86 -48.76 34.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 110.432 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.439 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -43.17 -42.61 4.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.127 . . . . 0.0 109.319 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.626 ' O ' ' CG1' ' A' ' 17' ' ' VAL . 1.8 mp -41.95 -54.01 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.263 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.456 ' O ' ' HB3' ' A' ' 18' ' ' LYS . 1.8 tmtt? -45.05 -42.65 8.73 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.5 1.125 . . . . 0.0 109.285 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . 0.439 ' N ' ' O ' ' A' ' 13' ' ' ALA . 2.3 pt20 -55.42 -43.82 75.65 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.543 1.152 . . . . 0.0 110.316 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.626 ' CG1' ' O ' ' A' ' 14' ' ' ILE . 2.4 p -54.3 -33.94 26.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 109.234 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.584 ' N ' HG12 ' A' ' 17' ' ' VAL . 0.0 OUTLIER -64.8 -37.03 86.24 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.489 1.118 . . . . 0.0 109.232 -179.916 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . 0.409 ' CD ' ' C ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -66.94 -17.96 65.16 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 109.227 -179.916 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.565 HD13 ' CZ2' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -89.87 -17.79 27.39 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.463 1.102 . . . . 0.0 109.345 179.958 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.42 ' CE1' ' HE3' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -68.72 -16.82 63.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 111.014 179.982 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.432 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -44.81 -41.62 7.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.536 1.147 . . . . 0.0 109.31 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.432 ' HB3' ' CE ' ' A' ' 22' ' ' LYS . 5.8 pttt -81.62 -47.32 13.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.308 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' TRP . . . . . 0.565 ' CZ2' HD13 ' A' ' 20' ' ' LEU . 51.6 m0 . . . . . 0 C--N 1.325 -0.471 0 N-CA-C 108.007 -1.108 . . . . 0.0 108.007 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.466 ' CA ' HD12 ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.355 -0.609 . . . . 0.0 109.355 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 55.0 p -75.8 -45.88 33.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.152 . . . . 0.0 110.438 179.925 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -51.4 -36.07 41.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.233 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.466 HD12 ' CA ' ' A' ' 11' ' ' ALA . 1.5 mp -45.44 -46.58 4.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.364 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.512 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -59.5 -40.95 88.7 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.108 . . . . 0.0 109.338 179.951 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 65.7 mt-30 -55.17 -26.44 38.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.556 1.16 . . . . 0.0 110.286 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.446 ' CG2' ' O ' ' A' ' 14' ' ' ILE . 58.6 t -51.44 -43.33 30.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 109.265 -179.939 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.55 -33.23 75.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.317 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . 0.565 ' O ' ' HG3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -65.42 -17.44 64.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 109.244 -179.96 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.579 ' CD1' ' CE2' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -97.72 -15.67 20.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.285 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 1.2 m-85 -79.8 -21.55 44.16 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.464 1.102 . . . . 0.0 111.007 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.565 ' HG3' ' O ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -57.02 -16.57 7.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.156 . . . . 0.0 109.283 179.998 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.445 ' N ' ' HD3' ' A' ' 22' ' ' LYS . 1.3 ptpp? -105.64 -20.75 13.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 109.337 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' TRP . . . . . 0.579 ' CE2' ' CD1' ' A' ' 20' ' ' LEU . 37.6 m0 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 108.006 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.36 -0.607 . . . . 0.0 109.36 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' THR . . . . . 0.411 ' O ' ' C ' ' A' ' 13' ' ' ALA . 76.1 p -39.46 -50.08 2.11 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 0.0 110.357 179.945 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.411 ' C ' ' O ' ' A' ' 12' ' ' THR . . . -39.85 -40.21 0.94 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.621 ' O ' ' CG1' ' A' ' 17' ' ' VAL . 66.5 mt -47.01 -52.96 3.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 109.319 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.484 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -47.16 -41.55 18.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.472 1.108 . . . . 0.0 109.27 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.03 -44.63 74.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 0.0 110.309 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.621 ' CG1' ' O ' ' A' ' 14' ' ' ILE . 2.5 p -55.27 -33.63 31.3 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.547 0 O-C-N 124.581 1.175 . . . . 0.0 109.289 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.594 ' N ' HG12 ' A' ' 17' ' ' VAL . 0.0 OUTLIER -64.79 -36.03 82.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.561 1.163 . . . . 0.0 109.305 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.06 -20.44 66.48 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 0.0 109.349 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.571 HD13 ' CZ2' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -91.11 -17.48 26.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.113 . . . . 0.0 109.27 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -71.16 -15.81 62.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.103 . . . . 0.0 111.015 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -44.33 -41.33 5.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.417 ' CG ' ' N ' ' A' ' 24' ' ' TRP . 6.0 ptmt -83.26 -55.49 4.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.288 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' TRP . . . . . 0.571 ' CZ2' HD13 ' A' ' 20' ' ' LEU . 49.5 m0 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.584 1.178 . . . . 0.0 108.002 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.229 -0.656 . . . . 0.0 109.229 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' THR . . . . . 0.407 ' O ' ' C ' ' A' ' 13' ' ' ALA . 69.7 p -60.9 -48.35 82.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.46 1.1 . . . . 0.0 110.351 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.407 ' C ' ' O ' ' A' ' 12' ' ' THR . . . -39.94 -46.85 2.12 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.503 1.127 . . . . 0.0 109.283 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.628 ' O ' ' CG1' ' A' ' 17' ' ' VAL . 96.1 mt -46.56 -53.24 2.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.414 1.071 . . . . 0.0 109.259 -179.94 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.486 ' CD ' ' N ' ' A' ' 16' ' ' GLN . 0.0 OUTLIER -46.68 -41.96 15.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.309 -179.983 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . 0.486 ' N ' ' CD ' ' A' ' 15' ' ' LYS . 23.5 mt-30 -55.28 -44.54 75.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.095 . . . . 0.0 110.273 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.628 ' CG1' ' O ' ' A' ' 14' ' ' ILE . 2.4 p -54.36 -33.66 26.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.596 ' N ' HG11 ' A' ' 17' ' ' VAL . 0.0 OUTLIER -65.34 -36.81 85.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 109.269 -179.964 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . 0.504 ' O ' ' HG3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -66.24 -17.06 64.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.309 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.473 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 0.2 OUTLIER -96.39 -15.8 21.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.435 1.084 . . . . 0.0 109.242 -179.939 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -63.42 -19.02 64.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 111.021 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.533 ' HD3' ' N ' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -67.29 -5.74 15.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.152 . . . . 0.0 109.304 179.978 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.533 ' N ' ' HD3' ' A' ' 22' ' ' LYS . 0.3 OUTLIER -118.06 -28.2 5.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 0.0 109.349 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' TRP . . . . . 0.44 ' N ' ' HG3' ' A' ' 23' ' ' LYS . 22.7 m0 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.554 1.158 . . . . 0.0 107.974 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.409 ' HA ' ' CD1' ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 65.6 p -42.27 -48.12 4.9 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.507 1.13 . . . . 0.0 110.4 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.431 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -40.13 -49.43 2.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 0.0 109.283 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.634 ' O ' ' CG1' ' A' ' 17' ' ' VAL . 12.0 mt -41.65 -53.58 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.343 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.444 ' O ' ' HB3' ' A' ' 18' ' ' LYS . 6.3 tmtt? -43.61 -43.88 5.96 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.454 1.096 . . . . 0.0 109.364 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . 0.431 ' N ' ' O ' ' A' ' 13' ' ' ALA . 0.7 OUTLIER -55.92 -42.71 76.5 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 0.0 110.296 179.932 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.634 ' CG1' ' O ' ' A' ' 14' ' ' ILE . 2.2 p -53.66 -34.11 23.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.281 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.612 ' N ' HG13 ' A' ' 17' ' ' VAL . 0.0 OUTLIER -65.08 -37.6 88.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.212 -179.912 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . 0.509 ' O ' ' HG3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -66.11 -17.01 64.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.471 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 0.2 OUTLIER -96.38 -15.97 21.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -63.12 -19.17 64.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 111.063 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.527 ' HD3' ' N ' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -67.23 -5.78 15.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.082 . . . . 0.0 109.305 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.527 ' N ' ' HD3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -118.04 -28.22 5.93 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.493 1.121 . . . . 0.0 109.248 -179.973 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' TRP . . . . . 0.433 ' N ' ' HG3' ' A' ' 23' ' ' LYS . 27.4 m0 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 107.999 -179.935 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 65.8 p -65.09 -46.88 79.28 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.508 1.13 . . . . 0.0 110.409 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -42.79 -40.73 2.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.342 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.625 ' O ' ' CG1' ' A' ' 17' ' ' VAL . 41.1 mt -46.4 -54.02 2.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.452 ' O ' ' HB3' ' A' ' 18' ' ' LYS . 4.3 tmtt? -44.21 -42.9 6.84 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.541 1.15 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . 0.419 ' CG ' ' N ' ' A' ' 17' ' ' VAL . 0.6 OUTLIER -55.61 -43.67 76.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.532 1.145 . . . . 0.0 110.261 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.625 ' CG1' ' O ' ' A' ' 14' ' ' ILE . 2.5 p -54.06 -33.9 25.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 0.0 109.249 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.602 ' N ' HG13 ' A' ' 17' ' ' VAL . 0.0 OUTLIER -65.16 -37.26 86.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.583 1.177 . . . . 0.0 109.239 -179.916 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . 0.505 ' O ' ' HG3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -66.07 -17.08 64.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 0.0 109.299 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.497 HD11 ' CE2' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -96.3 -15.88 21.67 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 109.289 -179.954 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -63.22 -19.17 64.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.092 . . . . 0.0 110.921 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.534 ' HD3' ' N ' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -67.31 -5.71 15.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.312 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.534 ' N ' ' HD3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -118.16 -28.13 5.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.33 179.983 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' TRP . . . . . 0.497 ' CE2' HD11 ' A' ' 20' ' ' LEU . 29.4 m0 . . . . . 0 C--N 1.325 -0.468 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.482 ' O ' ' N ' ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.25 -0.648 . . . . 0.0 109.25 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' THR . . . . . 0.535 ' HA ' ' CD ' ' A' ' 15' ' ' LYS . 67.6 p -38.45 -53.95 1.51 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.135 . . . . 0.0 110.415 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.424 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -38.89 -38.37 0.43 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 109.345 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.653 ' O ' ' CG1' ' A' ' 17' ' ' VAL . 69.0 mt -41.28 -60.47 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 109.274 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.535 ' CD ' ' HA ' ' A' ' 12' ' ' THR . 0.0 OUTLIER -52.9 -39.23 62.58 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 -179.962 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . 0.424 ' N ' ' O ' ' A' ' 13' ' ' ALA . 0.2 OUTLIER -56.41 -40.23 74.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 110.318 179.961 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.653 ' CG1' ' O ' ' A' ' 14' ' ' ILE . 2.3 p -56.83 -33.37 41.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.097 . . . . 0.0 109.363 179.934 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.585 ' N ' HG11 ' A' ' 17' ' ' VAL . 0.0 OUTLIER -65.09 -34.81 79.31 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.465 1.103 . . . . 0.0 109.371 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.41 -18.54 65.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.446 1.092 . . . . 0.0 109.278 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.578 HD12 ' CZ2' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -89.79 -17.01 29.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.263 -179.938 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.414 ' CE1' ' HE3' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -70.43 -16.6 62.96 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.547 1.154 . . . . 0.0 110.982 -179.97 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.435 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -44.93 -41.4 7.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.095 . . . . 0.0 109.276 179.98 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.435 ' HB3' ' CE ' ' A' ' 22' ' ' LYS . 0.1 OUTLIER -81.67 -48.54 11.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 109.266 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' TRP . . . . . 0.578 ' CZ2' HD12 ' A' ' 20' ' ' LEU . 50.7 m0 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 107.993 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 61.0 m -67.93 -49.97 58.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.494 1.121 . . . . 0.0 110.442 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.46 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -42.52 -44.88 4.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.283 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.572 ' O ' ' CG2' ' A' ' 17' ' ' VAL . 64.9 mt -41.13 -46.34 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.349 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.828 ' O ' ' HG3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -61.69 -44.99 95.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 109.319 179.962 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . 0.468 ' CG ' ' HE3' ' A' ' 19' ' ' LYS . 33.4 mt-30 -53.35 -19.08 3.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.244 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.572 ' CG2' ' O ' ' A' ' 14' ' ' ILE . 60.6 t -49.36 -49.79 17.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.49 1.119 . . . . 0.0 109.269 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.828 ' HG3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -65.93 -29.76 70.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 109.347 179.912 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . 0.487 ' O ' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -64.35 -22.95 67.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.611 1.194 . . . . 0.0 109.26 -179.953 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.569 HD13 ' CZ2' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -90.92 -17.09 27.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.128 . . . . 0.0 109.324 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.412 ' C ' ' N ' ' A' ' 23' ' ' LYS . 1.9 m-85 -80.9 -18.85 45.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.103 . . . . 0.0 110.962 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.487 ' CE ' ' O ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -47.17 -25.35 0.88 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.312 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.412 ' N ' ' C ' ' A' ' 21' ' ' PHE . 0.0 OUTLIER -97.85 -34.06 11.01 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.134 . . . . 0.0 109.259 -179.978 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' TRP . . . . . 0.569 ' CZ2' HD13 ' A' ' 20' ' ' LEU . 36.6 m0 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 108.048 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' THR . . . . . 0.41 ' O ' ' N ' ' A' ' 15' ' ' LYS . 47.8 p -58.57 -49.15 78.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 110.445 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -40.67 -48.03 2.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.553 1.158 . . . . 0.0 109.316 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.604 ' O ' ' CG2' ' A' ' 17' ' ' VAL . 22.4 mm -40.46 -44.89 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 109.302 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.8 ' O ' ' HG3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -60.77 -47.67 85.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.336 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . 0.451 ' N ' ' O ' ' A' ' 13' ' ' ALA . 5.9 mp0 -51.47 -19.57 1.47 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 110.311 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.604 ' CG2' ' O ' ' A' ' 14' ' ' ILE . 63.1 t -48.87 -50.84 13.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.8 ' HG3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -65.53 -29.49 70.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.285 -179.963 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . 0.454 ' N ' ' HD3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -65.32 -23.28 66.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.238 -179.943 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.559 HD11 ' CZ2' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -91.04 -14.69 30.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.15 . . . . 0.0 109.277 -179.957 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 1.7 m-85 -83.42 -18.29 39.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 111.017 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.433 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -53.91 -19.83 5.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.559 1.162 . . . . 0.0 109.295 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.495 ' CG ' ' O ' ' A' ' 20' ' ' LEU . 0.0 OUTLIER -92.88 -37.2 12.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.59 1.181 . . . . 0.0 109.304 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' TRP . . . . . 0.559 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 24.4 m0 . . . . . 0 C--N 1.325 -0.467 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 33.0 m -71.07 -49.22 46.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.445 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.463 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -42.36 -45.53 4.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.275 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.562 ' O ' ' CG2' ' A' ' 17' ' ' VAL . 1.9 mp -41.06 -46.31 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.304 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.82 ' O ' ' HG3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -61.66 -45.22 94.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 -179.941 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . 0.463 ' N ' ' O ' ' A' ' 13' ' ' ALA . 24.1 mt-30 -53.17 -18.95 2.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.43 1.081 . . . . 0.0 110.303 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.562 ' CG2' ' O ' ' A' ' 14' ' ' ILE . 57.9 t -49.34 -50.04 16.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.329 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.82 ' HG3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -65.82 -29.54 70.03 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.486 1.116 . . . . 0.0 109.288 179.974 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . 0.427 ' N ' ' HD3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -64.72 -23.18 67.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.409 1.068 . . . . 0.0 109.353 179.978 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.465 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 0.2 OUTLIER -91.49 -15.31 28.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 0.0 109.277 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -79.41 -19.08 50.9 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.483 1.114 . . . . 0.0 110.922 -179.911 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.441 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -53.03 -20.44 3.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.296 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.465 ' CG ' ' O ' ' A' ' 20' ' ' LEU . 0.0 OUTLIER -95.11 -34.81 12.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 109.287 179.98 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' TRP . . . . . 0.434 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 40.9 m0 . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.528 1.143 . . . . 0.0 108.033 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 22.7 t -141.32 -58.51 0.49 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.443 1.089 . . . . 0.0 109.97 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -175.06 157.54 2.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 0.0 109.968 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . 62.06 122.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.113 . . . . 0.0 109.33 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 9.1 m-85 -129.45 58.54 1.62 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.423 1.077 . . . . 0.0 110.979 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 64.7 m -76.13 145.18 40.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.462 1.101 . . . . 0.0 110.047 179.933 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 44.0 mt -66.27 -60.86 2.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 109.317 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER 72.19 -164.34 0.12 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.482 1.114 . . . . 0.0 110.313 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -175.38 -40.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.947 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -138.31 57.45 0.64 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.501 1.126 . . . . 0.0 111.015 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.417 ' O ' ' N ' ' A' ' 14' ' ' ILE . . . -167.91 -99.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 0.776 . . . . 0.0 109.335 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 33.4 m -40.3 -45.92 2.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 0.0 110.407 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.435 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -43.49 -44.34 5.91 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 0.0 109.332 179.928 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.417 ' N ' ' O ' ' A' ' 11' ' ' ALA . 79.7 mt -42.88 -51.08 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 0.0 109.314 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.9 tmtt? -53.17 -41.06 64.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.232 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . 0.435 ' N ' ' O ' ' A' ' 13' ' ' ALA . 1.8 pt20 -54.22 -37.34 64.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.442 1.089 . . . . 0.0 110.307 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 56.5 t -51.86 -40.23 27.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.519 1.137 . . . . 0.0 109.324 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.74 -36.78 84.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.15 . . . . 0.0 109.254 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . 0.499 ' O ' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -64.12 -22.49 66.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.553 HD11 ' CZ2' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -89.9 -17.92 27.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.414 ' C ' ' N ' ' A' ' 23' ' ' LYS . 0.6 OUTLIER -80.53 -18.78 47.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 111.037 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.499 ' CE ' ' O ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -46.89 -25.58 0.8 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.092 . . . . 0.0 109.329 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.419 ' N ' ' HD3' ' A' ' 22' ' ' LYS . 0.7 OUTLIER -97.27 -33.2 11.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.525 1.141 . . . . 0.0 109.287 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' TRP . . . . . 0.553 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 37.8 m0 -65.67 119.04 10.44 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 107.961 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -161.61 103.07 0.22 Allowed Glycine 0 CA--C 1.529 0.922 0 O-C-N 124.49 1.119 . . . . 0.0 111.018 179.926 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 N-CA-C 107.976 -1.12 . . . . 0.0 107.976 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -166.83 161.15 15.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.02 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -124.68 80.06 1.82 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 110.008 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.444 ' C ' ' CD2' ' A' ' 5' ' ' TYR . . . 179.92 136.92 0.11 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 109.317 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . 0.533 ' O ' ' CB ' ' A' ' 6' ' ' SER . 97.8 m-85 -159.32 56.6 0.4 Allowed 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.445 1.09 . . . . 0.0 110.98 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 0.533 ' CB ' ' O ' ' A' ' 5' ' ' TYR . 1.9 m 87.65 -40.77 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 110.011 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.507 ' CD1' ' CG2' ' A' ' 17' ' ' VAL . 0.2 OUTLIER -53.11 105.05 0.11 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.093 . . . . 0.0 109.295 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.409 ' HG3' ' N ' ' A' ' 9' ' ' MET . 11.3 pt20 -170.98 -40.48 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.511 1.132 . . . . 0.0 110.304 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' MET . . . . . 0.409 ' N ' ' HG3' ' A' ' 8' ' ' GLN . 0.0 OUTLIER -107.51 -23.97 11.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 110.999 -179.969 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -63.71 -140.16 0.02 OUTLIER Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.509 1.131 . . . . 0.0 110.966 -179.946 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -165.04 -62.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 0.749 . . . . 0.0 109.256 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.4 ' O ' ' C ' ' A' ' 13' ' ' ALA . 28.4 m -55.24 -46.39 76.01 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.503 1.127 . . . . 0.0 110.436 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -40.47 -52.48 2.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.122 . . . . 0.0 109.315 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 2.6 mp -43.3 -50.35 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.285 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.423 ' CD ' ' HE3' ' A' ' 18' ' ' LYS . 0.2 OUTLIER -54.07 -40.66 67.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.334 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 13' ' ' ALA . 0.3 OUTLIER -54.35 -36.22 63.59 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.446 1.091 . . . . 0.0 110.303 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.507 ' CG2' ' CD1' ' A' ' 7' ' ' LEU . 59.2 t -51.79 -40.84 28.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.541 1.15 . . . . 0.0 109.266 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.423 ' HE3' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -62.83 -36.43 83.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.297 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . 0.501 ' O ' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -64.07 -22.45 66.94 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.151 . . . . 0.0 109.325 -179.965 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.562 HD13 ' CZ2' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -90.01 -17.99 26.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.42 1.075 . . . . 0.0 109.267 179.977 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.422 ' O ' ' N ' ' A' ' 24' ' ' TRP . 0.7 OUTLIER -80.5 -18.77 47.53 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.545 1.153 . . . . 0.0 110.998 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.501 ' CE ' ' O ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -46.87 -25.63 0.81 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 109.326 179.925 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.411 ' N ' ' HD3' ' A' ' 22' ' ' LYS . 0.1 OUTLIER -97.69 -32.26 11.85 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.622 1.201 . . . . 0.0 109.298 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' TRP . . . . . 0.562 ' CZ2' HD13 ' A' ' 20' ' ' LEU . 39.9 m0 -66.96 148.71 51.61 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.531 1.145 . . . . 0.0 107.988 -179.941 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 116.11 77.02 0.65 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.474 1.109 . . . . 0.0 110.936 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 6.9 ttpp . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.257 -0.646 . . . . 0.0 109.257 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 29.4 t -178.74 104.43 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.544 1.153 . . . . 0.0 109.99 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 44.5 p -144.02 136.67 27.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.0 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -174.49 89.6 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.624 1.202 . . . . 0.0 109.301 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 5.6 m-85 -106.94 57.09 0.64 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.414 1.071 . . . . 0.0 110.996 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 66.4 m 58.1 173.34 0.06 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.558 1.161 . . . . 0.0 110.009 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -97.41 -45.11 6.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 109.275 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 63.4 116.42 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.507 1.13 . . . . 0.0 110.351 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -116.05 -30.36 6.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 0.0 110.967 -179.911 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -104.57 -108.02 3.26 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.54 1.15 . . . . 0.0 111.006 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.416 ' O ' ' N ' ' A' ' 14' ' ' ILE . . . -174.81 -70.98 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.527 0.781 . . . . 0.0 109.316 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.437 ' O ' ' N ' ' A' ' 15' ' ' LYS . 75.6 p -38.68 -50.87 1.66 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 110.428 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.444 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -39.93 -43.03 1.44 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 109.257 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.435 ' O ' ' CG2' ' A' ' 17' ' ' VAL . 49.0 mt -43.55 -47.61 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.51 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -59.23 -40.94 87.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.31 -180.0 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . 0.444 ' N ' ' O ' ' A' ' 13' ' ' ALA . 67.4 mt-30 -54.92 -26.94 39.46 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.547 1.154 . . . . 0.0 110.308 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.435 ' CG2' ' O ' ' A' ' 14' ' ' ILE . 58.8 t -51.3 -43.6 29.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.31 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.95 -34.78 78.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.25 -179.957 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . 0.42 ' O ' ' CD ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -65.07 -23.37 67.15 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.544 1.152 . . . . 0.0 109.236 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.466 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 0.2 OUTLIER -90.25 -15.19 31.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.332 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -80.09 -18.84 48.88 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.145 . . . . 0.0 111.017 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.438 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -54.02 -19.83 5.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.302 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.466 ' CG ' ' O ' ' A' ' 20' ' ' LEU . 0.0 OUTLIER -96.41 -34.76 11.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 0.0 109.232 -179.953 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' TRP . . . . . . . . . . . . . 47.1 m0 -66.34 152.48 44.92 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.959 -1.126 . . . . 0.0 107.959 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 151.48 -169.04 31.02 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.451 1.095 . . . . 0.0 110.996 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 1.9 t90 . . . . . 0 C--N 1.325 -0.486 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 179.991 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 68.43 117.61 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.992 179.937 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -176.74 176.01 1.57 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.995 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -51.84 171.46 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.582 1.176 . . . . 0.0 109.272 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . 0.474 ' O ' ' CB ' ' A' ' 6' ' ' SER . 45.4 m-85 -100.61 -8.85 22.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.438 1.086 . . . . 0.0 111.024 179.942 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 0.474 ' CB ' ' O ' ' A' ' 5' ' ' TYR . 0.8 OUTLIER 161.5 -28.47 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 110.014 179.938 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.484 ' O ' ' CB ' ' A' ' 8' ' ' GLN . 0.4 OUTLIER -162.93 -62.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.318 179.935 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.484 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 0.6 OUTLIER 85.76 136.61 0.05 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.561 1.163 . . . . 0.0 110.35 179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -119.13 -48.49 2.43 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.476 1.11 . . . . 0.0 110.997 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 117.77 50.86 0.35 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.509 1.131 . . . . 0.0 110.977 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -173.38 -53.72 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.47 0.747 . . . . 0.0 109.256 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 63.1 m -62.18 -47.19 85.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.453 1.096 . . . . 0.0 110.364 -179.944 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -41.1 -48.95 3.42 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.325 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.467 ' O ' ' HB ' ' A' ' 17' ' ' VAL . 21.3 mt -41.97 -49.63 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 109.347 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.6 -51.4 6.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.445 1.09 . . . . 0.0 109.294 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -53.54 -42.71 67.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 110.32 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.467 ' HB ' ' O ' ' A' ' 14' ' ' ILE . 58.6 t -53.17 -38.0 29.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.442 1.089 . . . . 0.0 109.23 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.72 -36.73 83.93 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.512 1.133 . . . . 0.0 109.327 -179.94 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.56 -22.86 67.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.102 . . . . 0.0 109.276 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.425 ' CD1' ' O ' ' A' ' 20' ' ' LEU . 0.2 OUTLIER -90.74 -16.27 28.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.938 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.41 ' C ' ' N ' ' A' ' 23' ' ' LYS . 0.3 OUTLIER -75.55 -17.66 60.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 110.995 -179.997 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -45.67 -26.09 0.57 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.438 1.086 . . . . 0.0 109.228 -179.935 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.41 ' N ' ' C ' ' A' ' 21' ' ' PHE . 0.0 OUTLIER -95.41 -38.0 10.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 179.965 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' TRP . . . . . . . . . . . . . 34.3 m0 -64.43 -63.02 1.24 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 108.034 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 66.57 112.53 0.01 OUTLIER Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.522 1.139 . . . . 0.0 110.998 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 N-CA-C 108.026 -1.102 . . . . 0.0 108.026 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 24.3 p 40.91 80.84 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.458 1.099 . . . . 0.0 109.995 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.3 m -114.69 107.96 16.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.159 . . . . 0.0 110.068 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -157.21 -63.81 0.09 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 14.4 m-85 39.06 81.68 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 0.0 111.014 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 14.5 t 59.75 162.44 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.47 1.106 . . . . 0.0 109.989 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 45.3 mt -116.7 -61.73 1.68 Allowed 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.573 1.171 . . . . 0.0 109.393 179.937 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 3.6 pm0 -148.45 158.11 43.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 0.0 110.341 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 1.6 mtt -163.46 -50.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 0.0 110.957 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -45.73 -96.22 0.01 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.51 1.131 . . . . 0.0 111.063 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -174.08 -72.52 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.521 0.777 . . . . 0.0 109.345 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.409 ' O ' ' C ' ' A' ' 13' ' ' ALA . 82.1 p -39.85 -48.58 2.3 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.469 1.106 . . . . 0.0 110.385 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.409 ' C ' ' O ' ' A' ' 12' ' ' THR . . . -39.99 -47.26 2.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.403 1.064 . . . . 0.0 109.255 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.642 ' O ' ' CG1' ' A' ' 17' ' ' VAL . 27.6 mt -45.72 -53.99 1.9 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 109.246 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.489 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.1 OUTLIER -44.47 -43.75 8.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -179.96 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 47.6 mt-30 -56.1 -42.14 76.31 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.495 1.122 . . . . 0.0 110.311 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.642 ' CG1' ' O ' ' A' ' 14' ' ' ILE . 2.1 p -54.08 -34.1 25.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.607 ' N ' HG13 ' A' ' 17' ' ' VAL . 0.0 OUTLIER -64.47 -37.37 87.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.155 . . . . 0.0 109.357 179.957 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . 0.41 ' CD ' ' C ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -67.3 -17.78 64.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.107 . . . . 0.0 109.318 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.56 HD13 ' CZ2' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -89.85 -16.9 29.11 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.577 1.173 . . . . 0.0 109.297 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.439 ' O ' ' N ' ' A' ' 25' ' ' GLY . 0.2 OUTLIER -70.52 -17.68 62.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 111.012 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -45.61 -26.35 0.59 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.113 . . . . 0.0 109.259 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.42 ' N ' ' C ' ' A' ' 21' ' ' PHE . 0.0 OUTLIER -98.64 -36.48 9.86 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.465 1.103 . . . . 0.0 109.258 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' TRP . . . . . 0.56 ' CZ2' HD13 ' A' ' 20' ' ' LEU . 36.5 m0 -72.0 -71.51 0.27 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.509 1.131 . . . . 0.0 108.046 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . 0.439 ' N ' ' O ' ' A' ' 21' ' ' PHE . . . 85.42 171.91 48.54 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.497 1.123 . . . . 0.0 110.963 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 N-CA-C 107.95 -1.13 . . . . 0.0 107.95 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' SER . . . . . 0.436 ' O ' ' N ' ' A' ' 4' ' ' ALA . 3.8 m -154.71 164.33 38.93 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.555 1.159 . . . . 0.0 110.015 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 10.3 t 69.39 -63.01 0.39 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 109.978 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 2' ' ' SER . . . -133.81 138.93 45.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.362 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 46.2 m-85 -125.71 58.68 1.31 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 110.965 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.3 m -123.77 141.39 52.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 110.033 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -57.81 -106.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.5 mp0 -135.22 166.01 24.1 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.43 1.081 . . . . 0.0 110.302 -179.952 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 10.0 ptp -145.05 -46.38 0.23 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.62 1.2 . . . . 0.0 111.044 179.93 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.439 ' O ' ' CB ' ' A' ' 11' ' ' ALA . . . -58.05 -96.42 0.01 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.468 1.105 . . . . 0.0 110.974 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.439 ' CB ' ' O ' ' A' ' 10' ' ' GLY . . . 166.93 -75.89 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 0.777 . . . . 0.0 109.356 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.421 ' O ' ' N ' ' A' ' 15' ' ' LYS . 0.7 OUTLIER -39.32 -49.92 1.99 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.56 1.162 . . . . 0.0 110.406 179.908 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.416 ' C ' ' O ' ' A' ' 12' ' ' THR . . . -39.44 -40.84 0.88 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.147 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.63 ' O ' ' CG1' ' A' ' 17' ' ' VAL . 82.9 mt -46.98 -52.49 4.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.569 1.168 . . . . 0.0 109.326 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.48 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -47.52 -41.74 21.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 109.269 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 34.7 mt-30 -55.56 -43.68 76.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 110.315 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.63 ' CG1' ' O ' ' A' ' 14' ' ' ILE . 2.4 p -55.25 -33.44 30.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.574 1.171 . . . . 0.0 109.257 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.587 ' N ' HG12 ' A' ' 17' ' ' VAL . 0.0 OUTLIER -64.76 -36.38 84.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . 0.419 ' O ' ' CD ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -67.65 -17.84 64.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 109.319 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.474 ' CD1' ' O ' ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.55 -16.28 31.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.569 1.168 . . . . 0.0 109.264 -179.95 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -72.19 -19.28 61.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 110.932 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.423 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -54.63 -19.68 6.56 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.53 1.144 . . . . 0.0 109.253 -179.932 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.46 ' HE3' ' CD1' ' A' ' 20' ' ' LEU . 0.5 OUTLIER -99.98 -27.88 13.36 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.449 1.093 . . . . 0.0 109.264 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' TRP . . . . . 0.412 ' NE1' ' HE3' ' A' ' 23' ' ' LYS . 44.1 m0 -76.89 -62.74 1.54 Allowed 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -161.87 -128.43 0.95 Allowed Glycine 0 CA--C 1.532 1.101 0 O-C-N 124.479 1.112 . . . . 0.0 110.891 -179.949 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 10.8 m0 . . . . . 0 C--N 1.325 -0.5 0 N-CA-C 107.931 -1.137 . . . . 0.0 107.931 -179.909 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.295 -0.631 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 13.8 t -173.05 155.1 2.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.565 1.165 . . . . 0.0 110.016 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -160.33 92.02 0.96 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 110.014 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.54 172.49 6.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 109.294 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.4 p90 -59.07 -16.11 17.33 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.577 1.173 . . . . 0.0 111.002 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 58.2 m -146.42 160.84 41.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 110.003 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -139.15 -47.53 0.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.369 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 16.7 mt-30 -137.19 137.96 39.7 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.514 1.134 . . . . 0.0 110.246 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' MET . . . . . 0.442 ' O ' ' N ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -120.39 -32.93 3.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 0.0 111.006 179.959 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.407 ' C ' ' O ' ' A' ' 9' ' ' MET . . . 36.99 -96.43 0.01 OUTLIER Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.544 1.152 . . . . 0.0 110.977 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.442 ' N ' ' O ' ' A' ' 9' ' ' MET . . . -157.42 -60.09 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 0.739 . . . . 0.0 109.321 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 64.4 p -59.86 -45.36 92.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 0.0 110.349 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.425 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -42.69 -47.98 5.45 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.442 1.089 . . . . 0.0 109.266 -179.918 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.436 ' O ' ' HB ' ' A' ' 17' ' ' VAL . 33.6 mt -41.83 -50.06 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.442 1.089 . . . . 0.0 109.312 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.53 -45.29 37.17 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . 0.425 ' N ' ' O ' ' A' ' 13' ' ' ALA . 54.1 mt-30 -54.18 -40.73 67.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.437 1.085 . . . . 0.0 110.359 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.436 ' HB ' ' O ' ' A' ' 14' ' ' ILE . 61.2 t -52.96 -38.07 27.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.56 -35.87 82.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.4 1.062 . . . . 0.0 109.325 179.942 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . 0.55 ' O ' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -66.19 -17.96 65.05 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.485 1.116 . . . . 0.0 109.334 179.946 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.576 ' CD1' ' CE2' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -95.63 -14.61 23.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 109.316 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -87.25 -19.19 28.68 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 111.01 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.551 ' C ' ' HD3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -65.54 -11.34 42.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.405 ' N ' ' CD ' ' A' ' 22' ' ' LYS . 1.2 ptpp? -116.42 7.05 13.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.429 1.081 . . . . 0.0 109.283 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' TRP . . . . . 0.576 ' CE2' ' CD1' ' A' ' 20' ' ' LEU . 22.9 m0 -101.89 159.76 15.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 0.0 108.069 179.937 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -128.76 -121.06 2.33 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.52 1.138 . . . . 0.0 111.012 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.522 0 N-CA-C 108.014 -1.106 . . . . 0.0 108.014 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' SER . . . . . 0.437 ' O ' ' N ' ' A' ' 4' ' ' ALA . 83.3 p -163.63 89.48 0.59 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.443 1.09 . . . . 0.0 110.001 -179.945 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 22.0 m 68.3 -68.45 0.17 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.118 . . . . 0.0 110.015 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.437 ' N ' ' O ' ' A' ' 2' ' ' SER . . . 42.84 -144.64 0.08 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.463 1.102 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 2.3 m-85 55.59 34.72 23.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.143 . . . . 0.0 110.949 179.94 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 10.5 m 64.61 153.01 0.05 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.006 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 pp -126.45 -55.98 1.42 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.435 1.085 . . . . 0.0 109.23 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 35.5 tt0 -128.7 145.78 51.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.39 1.056 . . . . 0.0 110.346 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 5.9 ptm 179.96 -37.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.4 1.063 . . . . 0.0 111.021 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -111.84 -110.56 3.13 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.427 1.079 . . . . 0.0 110.982 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -172.85 -66.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 0.763 . . . . 0.0 109.354 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -40.52 -48.28 2.79 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.479 1.112 . . . . 0.0 110.42 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -39.96 -46.33 2.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.641 ' O ' ' CG1' ' A' ' 17' ' ' VAL . 96.0 mt -45.96 -53.46 2.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.106 . . . . 0.0 109.316 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.503 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -43.63 -43.74 5.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 -179.939 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . 0.402 ' CG ' ' N ' ' A' ' 17' ' ' VAL . 1.0 OUTLIER -56.11 -42.36 76.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.272 179.977 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.641 ' CG1' ' O ' ' A' ' 14' ' ' ILE . 2.2 p -53.96 -34.14 25.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.568 1.167 . . . . 0.0 109.295 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.599 ' N ' HG12 ' A' ' 17' ' ' VAL . 0.0 OUTLIER -64.59 -37.33 87.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.269 -179.95 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . 0.41 ' CD ' ' C ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -67.37 -17.7 64.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.427 1.079 . . . . 0.0 109.315 179.967 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.504 ' CD1' ' CE2' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -89.69 -16.95 29.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.409 1.068 . . . . 0.0 109.286 179.971 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.418 ' C ' ' N ' ' A' ' 23' ' ' LYS . 0.2 OUTLIER -70.69 -17.71 62.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 111.011 -179.975 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -45.59 -26.32 0.58 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.423 ' HG3' ' O ' ' A' ' 20' ' ' LEU . 0.1 OUTLIER -98.43 -36.65 9.89 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.122 . . . . 0.0 109.262 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' TRP . . . . . 0.504 ' CE2' ' CD1' ' A' ' 20' ' ' LEU . 36.6 m0 -70.63 -75.36 0.12 Allowed 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 107.965 -1.124 . . . . 0.0 107.965 -179.921 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 40.68 90.56 0.01 OUTLIER Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.494 1.121 . . . . 0.0 110.966 179.936 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 N-CA-C 108.015 -1.105 . . . . 0.0 108.015 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 8.0 mmtp . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -116.12 148.27 40.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.439 1.087 . . . . 0.0 110.008 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 15.8 p -97.63 -53.16 3.52 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.509 1.131 . . . . 0.0 109.958 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -152.52 150.59 29.74 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.458 1.099 . . . . 0.0 109.369 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . 0.405 ' CD1' ' N ' ' A' ' 5' ' ' TYR . 4.2 p90 -148.05 54.6 1.04 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.408 1.068 . . . . 0.0 111.03 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 40.2 m -131.42 169.26 16.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 109.969 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -125.91 124.75 41.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.438 1.087 . . . . 0.0 109.32 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -166.44 116.38 0.94 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.276 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 13.7 mtt -149.87 -55.94 0.18 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 110.985 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 99.54 -91.05 1.01 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.555 1.159 . . . . 0.0 111.018 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.412 ' O ' ' N ' ' A' ' 14' ' ' ILE . . . -151.05 -78.68 0.13 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.435 0.726 . . . . 0.0 109.302 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.412 ' O ' ' C ' ' A' ' 13' ' ' ALA . 0.6 OUTLIER -39.21 -48.49 1.78 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.13 . . . . 0.0 110.44 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.412 ' C ' ' O ' ' A' ' 12' ' ' THR . . . -39.78 -41.93 1.19 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.534 1.146 . . . . 0.0 109.352 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.617 ' O ' ' CG1' ' A' ' 17' ' ' VAL . 23.1 mt -46.79 -53.84 2.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.406 1.066 . . . . 0.0 109.334 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.458 ' O ' ' HB3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -45.01 -42.16 8.08 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . 0.423 ' CG ' ' N ' ' A' ' 17' ' ' VAL . 0.7 OUTLIER -55.59 -43.64 76.21 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.451 1.094 . . . . 0.0 110.283 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.617 ' CG1' ' O ' ' A' ' 14' ' ' ILE . 2.6 p -54.87 -33.66 28.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.484 1.115 . . . . 0.0 109.349 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.598 ' N ' HG11 ' A' ' 17' ' ' VAL . 0.0 OUTLIER -64.8 -36.51 84.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.332 179.925 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . 0.42 ' O ' ' CD ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -67.71 -17.76 64.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.473 1.108 . . . . 0.0 109.279 179.994 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.473 ' CD1' ' O ' ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.47 -16.38 30.96 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.397 1.061 . . . . 0.0 109.32 -179.959 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -72.03 -19.09 61.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.137 . . . . 0.0 111.022 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.44 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -54.82 -19.62 6.85 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.551 1.157 . . . . 0.0 109.289 179.964 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.462 ' HE3' ' CD1' ' A' ' 20' ' ' LEU . 0.4 OUTLIER -100.06 -24.02 14.72 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 109.305 -179.945 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' TRP . . . . . 0.41 ' NE1' ' HE3' ' A' ' 23' ' ' LYS . 45.2 m0 -81.52 108.6 15.24 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.485 1.116 . . . . 0.0 108.048 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -149.21 108.5 0.4 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.515 1.134 . . . . 0.0 111.025 -179.949 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.446 0 N-CA-C 108.029 -1.1 . . . . 0.0 108.029 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . 0.414 ' O ' ' N ' ' A' ' 3' ' ' SER . 4.7 tptt . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.303 -0.629 . . . . 0.0 109.303 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 15.5 m 69.86 -60.39 0.48 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.016 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.414 ' N ' ' O ' ' A' ' 1' ' ' LYS . 36.0 p 177.74 -60.16 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.541 1.151 . . . . 0.0 109.973 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . 61.73 145.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.153 . . . . 0.0 109.239 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . 0.542 ' O ' ' CG ' ' A' ' 5' ' ' TYR . 2.5 p90 -174.29 59.22 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 0.0 111.009 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 12.3 m -145.56 -46.12 0.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 110.004 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 47.5 93.79 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.103 . . . . 0.0 109.324 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 15.3 mt-30 -149.91 136.07 18.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.494 1.121 . . . . 0.0 110.24 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 4.8 ptt? -168.9 -40.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 110.986 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -115.81 -87.46 1.39 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.524 1.14 . . . . 0.0 110.991 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 174.11 -52.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 0.748 . . . . 0.0 109.3 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 24.7 p -66.18 -45.56 80.42 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.427 1.08 . . . . 0.0 110.379 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -43.21 -42.88 4.44 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.542 1.151 . . . . 0.0 109.263 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.627 ' O ' ' CG1' ' A' ' 17' ' ' VAL . 56.7 mt -46.52 -52.53 3.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 109.347 -179.935 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.485 ' CD ' ' N ' ' A' ' 16' ' ' GLN . 0.0 OUTLIER -45.74 -43.08 12.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.565 1.165 . . . . 0.0 109.349 179.936 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . 0.485 ' N ' ' CD ' ' A' ' 15' ' ' LYS . 13.2 mm-40 -55.83 -43.18 76.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.275 179.935 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.627 ' CG1' ' O ' ' A' ' 14' ' ' ILE . 2.1 p -54.41 -33.84 27.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 0.0 109.361 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.605 ' N ' HG13 ' A' ' 17' ' ' VAL . 0.0 OUTLIER -64.51 -37.06 86.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.331 179.937 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . 0.41 ' CD ' ' C ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -67.45 -17.75 64.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.555 1.16 . . . . 0.0 109.272 -179.951 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.451 ' CD1' ' O ' ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.6 -16.9 29.55 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 179.942 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.428 ' O ' ' N ' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -71.26 -17.66 62.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 110.982 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -45.75 -26.26 0.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.283 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.426 ' HG3' ' O ' ' A' ' 20' ' ' LEU . 0.0 OUTLIER -97.34 -33.73 11.32 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.434 1.084 . . . . 0.0 109.309 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' TRP . . . . . 0.428 ' N ' ' O ' ' A' ' 21' ' ' PHE . 37.4 m0 -72.67 154.32 40.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 108.027 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -136.67 -137.26 3.62 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.5 1.125 . . . . 0.0 111.066 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 3.0 m0 . . . . . 0 C--N 1.326 -0.449 0 N-CA-C 108.028 -1.101 . . . . 0.0 108.028 179.983 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -100.46 163.44 12.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.541 1.15 . . . . 0.0 110.032 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 t -112.09 76.58 0.98 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 109.993 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -177.68 -62.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.276 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.1 m-85 38.63 81.64 0.02 OUTLIER 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.484 1.115 . . . . 0.0 110.922 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 25.0 m 55.74 166.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 1.105 . . . . 0.0 109.989 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -142.22 -49.59 0.37 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 109.307 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -125.7 137.12 53.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.462 1.101 . . . . 0.0 110.326 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -165.72 -44.7 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.604 1.19 . . . . 0.0 110.993 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.494 ' O ' ' CB ' ' A' ' 11' ' ' ALA . . . -103.19 -95.13 2.31 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.502 1.126 . . . . 0.0 110.975 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.494 ' CB ' ' O ' ' A' ' 10' ' ' GLY . . . 163.53 -41.25 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.48 0.753 . . . . 0.0 109.319 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 3.3 m -72.86 -48.76 34.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 110.432 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.439 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -43.17 -42.61 4.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.127 . . . . 0.0 109.319 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.626 ' O ' ' CG1' ' A' ' 17' ' ' VAL . 1.8 mp -41.95 -54.01 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.263 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.456 ' O ' ' HB3' ' A' ' 18' ' ' LYS . 1.8 tmtt? -45.05 -42.65 8.73 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.5 1.125 . . . . 0.0 109.285 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . 0.439 ' N ' ' O ' ' A' ' 13' ' ' ALA . 2.3 pt20 -55.42 -43.82 75.65 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.543 1.152 . . . . 0.0 110.316 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.626 ' CG1' ' O ' ' A' ' 14' ' ' ILE . 2.4 p -54.3 -33.94 26.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 109.234 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.584 ' N ' HG12 ' A' ' 17' ' ' VAL . 0.0 OUTLIER -64.8 -37.03 86.24 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.489 1.118 . . . . 0.0 109.232 -179.916 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . 0.409 ' CD ' ' C ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -66.94 -17.96 65.16 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 109.227 -179.916 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.565 HD13 ' CZ2' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -89.87 -17.79 27.39 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.463 1.102 . . . . 0.0 109.345 179.958 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.42 ' CE1' ' HE3' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -68.72 -16.82 63.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 111.014 179.982 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.432 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -44.81 -41.62 7.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.536 1.147 . . . . 0.0 109.31 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.432 ' HB3' ' CE ' ' A' ' 22' ' ' LYS . 5.8 pttt -81.62 -47.32 13.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.308 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' TRP . . . . . 0.565 ' CZ2' HD13 ' A' ' 20' ' ' LEU . 51.6 m0 -56.71 149.65 17.52 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.007 -1.108 . . . . 0.0 108.007 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -100.3 -98.09 2.24 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.49 1.119 . . . . 0.0 110.929 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 5.2 m95 . . . . . 0 C--N 1.325 -0.477 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 -179.97 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 7.1 t -39.72 -57.63 1.49 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.999 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 16.3 p -67.07 112.57 4.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.029 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.425 ' O ' ' CD1' ' A' ' 5' ' ' TYR . . . -116.3 111.15 19.69 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.459 1.1 . . . . 0.0 109.374 179.95 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . 0.425 ' CD1' ' O ' ' A' ' 4' ' ' ALA . 16.4 m-85 -137.19 48.88 2.04 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.401 1.063 . . . . 0.0 110.963 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 7.0 p -64.66 147.44 52.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.557 1.16 . . . . 0.0 110.09 179.897 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -101.23 -49.46 4.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.112 . . . . 0.0 109.237 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.449 ' CG ' ' N ' ' A' ' 9' ' ' MET . 0.0 OUTLIER -124.67 -112.22 0.3 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.55 1.156 . . . . 0.0 110.29 -179.957 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' MET . . . . . 0.449 ' N ' ' CG ' ' A' ' 8' ' ' GLN . 4.4 ptt? 178.33 -34.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 111.054 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.424 ' N ' ' HG3' ' A' ' 9' ' ' MET . . . -116.0 42.17 1.96 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.563 1.164 . . . . 0.0 110.983 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.466 ' CA ' HD12 ' A' ' 14' ' ' ILE . . . -171.06 -53.29 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.494 0.761 . . . . 0.0 109.355 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 55.0 p -75.8 -45.88 33.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.152 . . . . 0.0 110.438 179.925 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -51.4 -36.07 41.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.233 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.466 HD12 ' CA ' ' A' ' 11' ' ' ALA . 1.5 mp -45.44 -46.58 4.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.364 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.512 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -59.5 -40.95 88.7 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.108 . . . . 0.0 109.338 179.951 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 65.7 mt-30 -55.17 -26.44 38.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.556 1.16 . . . . 0.0 110.286 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.446 ' CG2' ' O ' ' A' ' 14' ' ' ILE . 58.6 t -51.44 -43.33 30.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 109.265 -179.939 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.55 -33.23 75.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.317 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . 0.565 ' O ' ' HG3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -65.42 -17.44 64.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 109.244 -179.96 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.579 ' CD1' ' CE2' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -97.72 -15.67 20.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.285 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 1.2 m-85 -79.8 -21.55 44.16 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.464 1.102 . . . . 0.0 111.007 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.565 ' HG3' ' O ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -57.02 -16.57 7.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.156 . . . . 0.0 109.283 179.998 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.445 ' N ' ' HD3' ' A' ' 22' ' ' LYS . 1.3 ptpp? -105.64 -20.75 13.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 109.337 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' TRP . . . . . 0.579 ' CE2' ' CD1' ' A' ' 20' ' ' LEU . 37.6 m0 -73.36 138.21 45.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 108.006 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -108.02 137.41 14.05 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.538 1.149 . . . . 0.0 110.998 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.51 0 N-CA-C 107.98 -1.119 . . . . 0.0 107.98 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.8 ttpp . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.354 -0.61 . . . . 0.0 109.354 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 178.29 108.58 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.157 . . . . 0.0 109.964 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 8.6 m 41.49 67.08 0.59 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.107 . . . . 0.0 110.006 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -176.74 158.64 1.7 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.138 . . . . 0.0 109.328 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 4.1 m-85 -112.03 -6.63 14.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.548 1.155 . . . . 0.0 110.981 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 0.401 ' O ' ' C ' ' A' ' 7' ' ' LEU . 0.3 OUTLIER 177.75 167.55 0.69 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.122 . . . . 0.0 110.027 -179.94 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.465 ' CG ' ' OE1' ' A' ' 8' ' ' GLN . 1.1 pt? -40.42 -44.4 1.99 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 109.335 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.465 ' OE1' ' CG ' ' A' ' 7' ' ' LEU . 18.0 mp0 -142.45 -104.87 0.13 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 110.29 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' MET . . . . . 0.413 ' HB3' ' O ' ' A' ' 8' ' ' GLN . 2.9 ptt? 169.47 -37.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 110.998 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -163.27 54.58 0.29 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.427 1.079 . . . . 0.0 111.064 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 14' ' ' ILE . . . -149.11 -101.35 0.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 0.771 . . . . 0.0 109.36 -179.938 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.411 ' O ' ' C ' ' A' ' 13' ' ' ALA . 76.1 p -39.46 -50.08 2.11 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 0.0 110.357 179.945 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.411 ' C ' ' O ' ' A' ' 12' ' ' THR . . . -39.85 -40.21 0.94 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.621 ' O ' ' CG1' ' A' ' 17' ' ' VAL . 66.5 mt -47.01 -52.96 3.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 109.319 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.484 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -47.16 -41.55 18.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.472 1.108 . . . . 0.0 109.27 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.03 -44.63 74.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 0.0 110.309 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.621 ' CG1' ' O ' ' A' ' 14' ' ' ILE . 2.5 p -55.27 -33.63 31.3 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.547 0 O-C-N 124.581 1.175 . . . . 0.0 109.289 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.594 ' N ' HG12 ' A' ' 17' ' ' VAL . 0.0 OUTLIER -64.79 -36.03 82.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.561 1.163 . . . . 0.0 109.305 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.06 -20.44 66.48 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 0.0 109.349 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.571 HD13 ' CZ2' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -91.11 -17.48 26.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.113 . . . . 0.0 109.27 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -71.16 -15.81 62.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.103 . . . . 0.0 111.015 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -44.33 -41.33 5.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.417 ' CG ' ' N ' ' A' ' 24' ' ' TRP . 6.0 ptmt -83.26 -55.49 4.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.288 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' TRP . . . . . 0.571 ' CZ2' HD13 ' A' ' 20' ' ' LEU . 49.5 m0 -43.88 122.91 3.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.584 1.178 . . . . 0.0 108.002 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -179.47 110.55 0.29 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.5 1.125 . . . . 0.0 110.984 -179.942 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' TRP . . . . . 0.474 ' CD1' ' C ' ' A' ' 26' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.2 ttmm . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 48.4 t 64.07 105.81 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.467 1.104 . . . . 0.0 110.017 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 53.6 100.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.473 1.108 . . . . 0.0 110.002 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.419 ' O ' ' CG ' ' A' ' 5' ' ' TYR . . . -139.02 -76.22 0.36 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.142 . . . . 0.0 109.293 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . 0.419 ' CG ' ' O ' ' A' ' 4' ' ' ALA . 3.4 m-85 -174.07 34.07 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.154 . . . . 0.0 111.004 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 17.5 p -39.95 137.08 1.0 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.417 1.073 . . . . 0.0 109.996 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.5 pp -88.37 -43.73 11.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.257 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER 59.47 115.35 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.449 1.093 . . . . 0.0 110.23 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 1.7 mtp -161.05 -46.33 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 111.034 179.933 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -43.83 -94.19 0.01 OUTLIER Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.462 1.101 . . . . 0.0 110.991 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -175.6 -55.91 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 0.742 . . . . 0.0 109.229 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.407 ' O ' ' C ' ' A' ' 13' ' ' ALA . 69.7 p -60.9 -48.35 82.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.46 1.1 . . . . 0.0 110.351 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.407 ' C ' ' O ' ' A' ' 12' ' ' THR . . . -39.94 -46.85 2.12 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.503 1.127 . . . . 0.0 109.283 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.628 ' O ' ' CG1' ' A' ' 17' ' ' VAL . 96.1 mt -46.56 -53.24 2.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.414 1.071 . . . . 0.0 109.259 -179.94 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.486 ' CD ' ' N ' ' A' ' 16' ' ' GLN . 0.0 OUTLIER -46.68 -41.96 15.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.309 -179.983 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . 0.486 ' N ' ' CD ' ' A' ' 15' ' ' LYS . 23.5 mt-30 -55.28 -44.54 75.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.095 . . . . 0.0 110.273 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.628 ' CG1' ' O ' ' A' ' 14' ' ' ILE . 2.4 p -54.36 -33.66 26.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.596 ' N ' HG11 ' A' ' 17' ' ' VAL . 0.0 OUTLIER -65.34 -36.81 85.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 109.269 -179.964 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . 0.504 ' O ' ' HG3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -66.24 -17.06 64.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.309 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.473 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 0.2 OUTLIER -96.39 -15.8 21.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.435 1.084 . . . . 0.0 109.242 -179.939 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -63.42 -19.02 64.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 111.021 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.533 ' HD3' ' N ' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -67.29 -5.74 15.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.152 . . . . 0.0 109.304 179.978 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.533 ' N ' ' HD3' ' A' ' 22' ' ' LYS . 0.3 OUTLIER -118.06 -28.2 5.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 0.0 109.349 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' TRP . . . . . 0.44 ' N ' ' HG3' ' A' ' 23' ' ' LYS . 22.7 m0 -83.67 146.82 28.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.554 1.158 . . . . 0.0 107.974 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 83.33 -163.37 41.0 Favored Glycine 0 CA--C 1.531 1.079 0 O-C-N 124.48 1.112 . . . . 0.0 110.954 179.923 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 N-CA-C 108.011 -1.107 . . . . 0.0 108.011 179.965 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 6.7 pttt . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 13.6 t -150.81 -58.84 0.17 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.558 1.161 . . . . 0.0 110.032 179.941 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.1 m -149.2 139.13 21.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 0.0 110.02 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -138.82 -145.69 0.19 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.553 1.158 . . . . 0.0 109.338 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 2.8 m-85 52.92 20.79 1.76 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.425 1.078 . . . . 0.0 110.944 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -113.27 -11.48 13.2 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.503 1.127 . . . . 0.0 110.013 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -163.45 -58.36 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.551 1.157 . . . . 0.0 109.283 179.944 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 6.9 pt20 -73.96 156.83 37.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 110.238 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -178.18 -39.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.992 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 177.43 47.85 0.07 OUTLIER Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.529 1.143 . . . . 0.0 110.995 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.409 ' HA ' ' CD1' ' A' ' 14' ' ' ILE . . . -156.11 -76.67 0.09 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.535 0.785 . . . . 0.0 109.269 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 65.6 p -42.27 -48.12 4.9 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.507 1.13 . . . . 0.0 110.4 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.431 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -40.13 -49.43 2.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 0.0 109.283 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.634 ' O ' ' CG1' ' A' ' 17' ' ' VAL . 12.0 mt -41.65 -53.58 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.343 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.444 ' O ' ' HB3' ' A' ' 18' ' ' LYS . 6.3 tmtt? -43.61 -43.88 5.96 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.454 1.096 . . . . 0.0 109.364 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . 0.431 ' N ' ' O ' ' A' ' 13' ' ' ALA . 0.7 OUTLIER -55.92 -42.71 76.5 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 0.0 110.296 179.932 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.634 ' CG1' ' O ' ' A' ' 14' ' ' ILE . 2.2 p -53.66 -34.11 23.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.281 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.612 ' N ' HG13 ' A' ' 17' ' ' VAL . 0.0 OUTLIER -65.08 -37.6 88.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.212 -179.912 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . 0.509 ' O ' ' HG3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -66.11 -17.01 64.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.471 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 0.2 OUTLIER -96.38 -15.97 21.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -63.12 -19.17 64.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 111.063 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.527 ' HD3' ' N ' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -67.23 -5.78 15.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.082 . . . . 0.0 109.305 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.527 ' N ' ' HD3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -118.04 -28.22 5.93 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.493 1.121 . . . . 0.0 109.248 -179.973 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' TRP . . . . . 0.433 ' N ' ' HG3' ' A' ' 23' ' ' LYS . 27.4 m0 -85.53 -68.86 0.7 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 107.999 -179.935 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -112.63 110.03 2.49 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.561 1.163 . . . . 0.0 110.966 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.425 0 N-CA-C 108.002 -1.11 . . . . 0.0 108.002 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 47.5 p -116.53 -57.14 2.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.395 1.059 . . . . 0.0 109.988 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.5 m -111.35 76.27 0.97 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.987 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -159.34 178.16 10.24 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.529 1.143 . . . . 0.0 109.251 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . 0.466 ' O ' ' CD1' ' A' ' 5' ' ' TYR . 8.0 p90 -103.98 13.34 32.85 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.536 1.148 . . . . 0.0 110.936 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 5.5 p -162.08 169.51 20.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 109.961 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.2 pp -136.69 -59.24 0.72 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.515 1.134 . . . . 0.0 109.268 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -144.89 155.45 43.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.116 . . . . 0.0 110.282 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' MET . . . . . 0.447 ' O ' ' N ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -144.56 -49.43 0.27 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 110.995 179.973 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 49.42 -91.33 0.01 OUTLIER Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.505 1.128 . . . . 0.0 111.019 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 9' ' ' MET . . . -163.39 -55.55 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 0.762 . . . . 0.0 109.285 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 65.8 p -65.09 -46.88 79.28 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.508 1.13 . . . . 0.0 110.409 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -42.79 -40.73 2.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.342 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.625 ' O ' ' CG1' ' A' ' 17' ' ' VAL . 41.1 mt -46.4 -54.02 2.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.452 ' O ' ' HB3' ' A' ' 18' ' ' LYS . 4.3 tmtt? -44.21 -42.9 6.84 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.541 1.15 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . 0.419 ' CG ' ' N ' ' A' ' 17' ' ' VAL . 0.6 OUTLIER -55.61 -43.67 76.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.532 1.145 . . . . 0.0 110.261 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.625 ' CG1' ' O ' ' A' ' 14' ' ' ILE . 2.5 p -54.06 -33.9 25.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 0.0 109.249 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.602 ' N ' HG13 ' A' ' 17' ' ' VAL . 0.0 OUTLIER -65.16 -37.26 86.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.583 1.177 . . . . 0.0 109.239 -179.916 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . 0.505 ' O ' ' HG3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -66.07 -17.08 64.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 0.0 109.299 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.497 HD11 ' CE2' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -96.3 -15.88 21.67 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 109.289 -179.954 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -63.22 -19.17 64.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.092 . . . . 0.0 110.921 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.534 ' HD3' ' N ' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -67.31 -5.71 15.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.312 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.534 ' N ' ' HD3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -118.16 -28.13 5.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.33 179.983 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' TRP . . . . . 0.497 ' CE2' HD11 ' A' ' 20' ' ' LEU . 29.4 m0 -86.24 154.0 21.6 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -161.38 -78.16 0.03 OUTLIER Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.457 1.098 . . . . 0.0 110.985 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' TRP . . . . . 0.444 ' CD1' ' C ' ' A' ' 26' ' ' TRP . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 N-CA-C 108.035 -1.098 . . . . 0.0 108.035 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 12.5 mtmm . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.33 -0.618 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 4.8 m -45.62 124.1 4.8 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.506 1.129 . . . . 0.0 110.007 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 36.7 t -80.28 -67.41 0.77 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.537 1.148 . . . . 0.0 110.0 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -170.94 -59.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.566 1.166 . . . . 0.0 109.291 -179.953 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 99.3 m-85 46.82 76.25 0.11 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.576 1.173 . . . . 0.0 110.966 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 6.6 m -167.31 -41.82 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.967 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.5 ' O ' ' CD2' ' A' ' 7' ' ' LEU . 0.2 OUTLIER -56.79 105.03 0.18 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.158 . . . . 0.0 109.269 -179.97 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 14.9 mt-30 -117.72 123.2 45.48 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.431 1.082 . . . . 0.0 110.339 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -150.33 -45.45 0.13 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.1 . . . . 0.0 110.966 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -54.73 -102.2 0.01 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.482 1.114 . . . . 0.0 110.945 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.482 ' O ' ' N ' ' A' ' 14' ' ' ILE . . . 177.39 -77.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 0.752 . . . . 0.0 109.25 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.535 ' HA ' ' CD ' ' A' ' 15' ' ' LYS . 67.6 p -38.45 -53.95 1.51 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.135 . . . . 0.0 110.415 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.424 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -38.89 -38.37 0.43 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 109.345 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.653 ' O ' ' CG1' ' A' ' 17' ' ' VAL . 69.0 mt -41.28 -60.47 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 109.274 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.535 ' CD ' ' HA ' ' A' ' 12' ' ' THR . 0.0 OUTLIER -52.9 -39.23 62.58 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 -179.962 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . 0.424 ' N ' ' O ' ' A' ' 13' ' ' ALA . 0.2 OUTLIER -56.41 -40.23 74.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 110.318 179.961 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.653 ' CG1' ' O ' ' A' ' 14' ' ' ILE . 2.3 p -56.83 -33.37 41.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.097 . . . . 0.0 109.363 179.934 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.585 ' N ' HG11 ' A' ' 17' ' ' VAL . 0.0 OUTLIER -65.09 -34.81 79.31 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.465 1.103 . . . . 0.0 109.371 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.41 -18.54 65.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.446 1.092 . . . . 0.0 109.278 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.578 HD12 ' CZ2' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -89.79 -17.01 29.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.263 -179.938 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.414 ' CE1' ' HE3' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -70.43 -16.6 62.96 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.547 1.154 . . . . 0.0 110.982 -179.97 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.435 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -44.93 -41.4 7.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.095 . . . . 0.0 109.276 179.98 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.435 ' HB3' ' CE ' ' A' ' 22' ' ' LYS . 0.1 OUTLIER -81.67 -48.54 11.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 109.266 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' TRP . . . . . 0.578 ' CZ2' HD12 ' A' ' 20' ' ' LEU . 50.7 m0 -54.08 157.24 2.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 107.993 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 177.04 98.26 0.11 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.461 1.101 . . . . 0.0 110.98 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 21.2 m0 . . . . . 0 C--N 1.325 -0.495 0 N-CA-C 107.972 -1.122 . . . . 0.0 107.972 179.976 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 10.4 m -78.83 79.45 5.23 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 110.059 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -101.24 136.96 40.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.152 . . . . 0.0 110.003 -179.931 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -107.61 157.58 17.94 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 6.7 m-85 -124.89 83.96 2.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.573 1.171 . . . . 0.0 111.035 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 3.7 t -177.78 171.98 1.76 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.586 1.179 . . . . 0.0 109.897 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 44.4 mt -83.16 -62.96 1.45 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.099 . . . . 0.0 109.277 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 21.6 pt20 -158.23 155.75 29.52 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.389 1.055 . . . . 0.0 110.278 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -157.71 -52.33 0.07 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 110.969 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -76.56 -97.67 0.17 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.484 1.115 . . . . 0.0 110.999 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 171.9 -47.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 0.781 . . . . 0.0 109.302 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 61.0 m -67.93 -49.97 58.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.494 1.121 . . . . 0.0 110.442 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.46 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -42.52 -44.88 4.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.283 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.572 ' O ' ' CG2' ' A' ' 17' ' ' VAL . 64.9 mt -41.13 -46.34 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.349 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.828 ' O ' ' HG3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -61.69 -44.99 95.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 109.319 179.962 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . 0.468 ' CG ' ' HE3' ' A' ' 19' ' ' LYS . 33.4 mt-30 -53.35 -19.08 3.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.244 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.572 ' CG2' ' O ' ' A' ' 14' ' ' ILE . 60.6 t -49.36 -49.79 17.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.49 1.119 . . . . 0.0 109.269 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.828 ' HG3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -65.93 -29.76 70.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 109.347 179.912 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . 0.487 ' O ' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -64.35 -22.95 67.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.611 1.194 . . . . 0.0 109.26 -179.953 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.569 HD13 ' CZ2' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -90.92 -17.09 27.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.128 . . . . 0.0 109.324 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.412 ' C ' ' N ' ' A' ' 23' ' ' LYS . 1.9 m-85 -80.9 -18.85 45.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.103 . . . . 0.0 110.962 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.487 ' CE ' ' O ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -47.17 -25.35 0.88 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.312 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.412 ' N ' ' C ' ' A' ' 21' ' ' PHE . 0.0 OUTLIER -97.85 -34.06 11.01 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.134 . . . . 0.0 109.259 -179.978 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' TRP . . . . . 0.569 ' CZ2' HD13 ' A' ' 20' ' ' LEU . 36.6 m0 -65.5 102.0 0.66 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 108.048 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -64.7 173.33 17.41 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.57 1.169 . . . . 0.0 110.989 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 4.5 t90 . . . . . 0 C--N 1.325 -0.459 0 N-CA-C 108.005 -1.109 . . . . 0.0 108.005 179.963 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 10.3 mttt . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 7.1 m 49.0 91.2 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 110.036 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -140.28 91.41 2.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.0 109.966 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.502 ' CB ' ' O ' ' A' ' 8' ' ' GLN . . . -73.57 160.44 31.64 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.566 1.166 . . . . 0.0 109.332 179.943 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . 0.495 ' O ' ' CB ' ' A' ' 6' ' ' SER . 51.2 m-85 -115.3 -19.27 10.82 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.458 1.099 . . . . 0.0 110.979 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 0.495 ' CB ' ' O ' ' A' ' 5' ' ' TYR . 0.7 OUTLIER 159.69 -27.16 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.092 . . . . 0.0 109.985 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -71.74 -39.04 70.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.551 1.157 . . . . 0.0 109.338 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.502 ' O ' ' CB ' ' A' ' 4' ' ' ALA . 0.8 OUTLIER -106.09 117.83 35.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 110.318 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' MET . . . . . 0.433 ' CG ' ' O ' ' A' ' 8' ' ' GLN . 6.6 mtm -164.62 -50.12 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 110.979 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -41.73 -92.22 0.01 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.558 1.161 . . . . 0.0 111.005 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -178.23 -56.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.766 . . . . 0.0 109.304 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.41 ' O ' ' N ' ' A' ' 15' ' ' LYS . 47.8 p -58.57 -49.15 78.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 110.445 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -40.67 -48.03 2.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.553 1.158 . . . . 0.0 109.316 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.604 ' O ' ' CG2' ' A' ' 17' ' ' VAL . 22.4 mm -40.46 -44.89 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 109.302 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.8 ' O ' ' HG3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -60.77 -47.67 85.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.336 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . 0.451 ' N ' ' O ' ' A' ' 13' ' ' ALA . 5.9 mp0 -51.47 -19.57 1.47 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 110.311 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.604 ' CG2' ' O ' ' A' ' 14' ' ' ILE . 63.1 t -48.87 -50.84 13.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.8 ' HG3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -65.53 -29.49 70.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.285 -179.963 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . 0.454 ' N ' ' HD3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -65.32 -23.28 66.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.238 -179.943 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.559 HD11 ' CZ2' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -91.04 -14.69 30.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.15 . . . . 0.0 109.277 -179.957 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 1.7 m-85 -83.42 -18.29 39.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 111.017 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.433 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -53.91 -19.83 5.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.559 1.162 . . . . 0.0 109.295 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.495 ' CG ' ' O ' ' A' ' 20' ' ' LEU . 0.0 OUTLIER -92.88 -37.2 12.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.59 1.181 . . . . 0.0 109.304 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' TRP . . . . . 0.559 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 24.4 m0 -67.09 165.78 15.18 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 133.15 -96.35 0.3 Allowed Glycine 0 CA--C 1.532 1.1 0 O-C-N 124.493 1.121 . . . . 0.0 110.972 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 N-CA-C 108.034 -1.099 . . . . 0.0 108.034 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 2.7 tmtp? . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.241 -0.652 . . . . 0.0 109.241 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 7.4 t -84.24 -57.43 3.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.444 1.09 . . . . 0.0 109.983 -179.959 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 4.9 t -160.81 -70.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.97 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . 172.08 122.56 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.512 1.133 . . . . 0.0 109.262 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 4.4 m-85 -129.82 73.76 1.55 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.529 1.143 . . . . 0.0 111.039 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 19.5 t -94.9 150.6 20.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.965 -179.942 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -93.06 -40.94 10.24 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.59 1.181 . . . . 0.0 109.376 179.935 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.414 ' NE2' HG21 ' A' ' 17' ' ' VAL . 0.2 OUTLIER 65.32 121.36 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.432 1.083 . . . . 0.0 110.299 179.972 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 4.7 mtp -161.01 -54.2 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.478 1.112 . . . . 0.0 110.954 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.488 ' O ' ' CB ' ' A' ' 11' ' ' ALA . . . -37.8 -83.08 0.01 OUTLIER Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.447 1.092 . . . . 0.0 110.956 -179.931 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.488 ' CB ' ' O ' ' A' ' 10' ' ' GLY . . . 163.6 -41.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 0.755 . . . . 0.0 109.308 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 33.0 m -71.07 -49.22 46.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.445 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.463 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -42.36 -45.53 4.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.275 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.562 ' O ' ' CG2' ' A' ' 17' ' ' VAL . 1.9 mp -41.06 -46.31 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.304 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.82 ' O ' ' HG3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -61.66 -45.22 94.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 -179.941 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . 0.463 ' N ' ' O ' ' A' ' 13' ' ' ALA . 24.1 mt-30 -53.17 -18.95 2.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.43 1.081 . . . . 0.0 110.303 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.562 ' CG2' ' O ' ' A' ' 14' ' ' ILE . 57.9 t -49.34 -50.04 16.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.329 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.82 ' HG3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -65.82 -29.54 70.03 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.486 1.116 . . . . 0.0 109.288 179.974 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . 0.427 ' N ' ' HD3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -64.72 -23.18 67.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.409 1.068 . . . . 0.0 109.353 179.978 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.465 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 0.2 OUTLIER -91.49 -15.31 28.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 0.0 109.277 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -79.41 -19.08 50.9 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.483 1.114 . . . . 0.0 110.922 -179.911 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.441 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -53.03 -20.44 3.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.296 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.465 ' CG ' ' O ' ' A' ' 20' ' ' LEU . 0.0 OUTLIER -95.11 -34.81 12.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 109.287 179.98 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' TRP . . . . . 0.434 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 40.9 m0 -68.27 -61.58 1.78 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.528 1.143 . . . . 0.0 108.033 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 83.62 -174.58 51.82 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.508 1.13 . . . . 0.0 110.999 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 14.4 t90 . . . . . 0 C--N 1.325 -0.483 0 N-CA-C 108.041 -1.096 . . . . 0.0 108.041 -179.986 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.417 ' O ' ' N ' ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 33.4 m -40.3 -45.92 2.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 0.0 110.407 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.435 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -43.49 -44.34 5.91 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 0.0 109.332 179.928 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.417 ' N ' ' O ' ' A' ' 11' ' ' ALA . 79.7 mt -42.88 -51.08 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 0.0 109.314 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.417 ' HG2' ' NZ ' ' A' ' 18' ' ' LYS . 1.9 tmtt? -53.17 -41.06 64.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.232 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' GLN . . . . . 0.435 ' N ' ' O ' ' A' ' 13' ' ' ALA . 1.8 pt20 -54.22 -37.34 64.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.442 1.089 . . . . 0.0 110.307 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.428 ' N ' ' HG2' ' A' ' 16' ' ' GLN . 56.5 t -51.86 -40.23 27.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.519 1.137 . . . . 0.0 109.324 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.451 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -62.74 -36.78 84.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.15 . . . . 0.0 109.254 -179.957 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 19' ' ' LYS . . . . . 0.499 ' O ' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -64.12 -22.49 66.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.871 HD12 ' O ' ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.9 -17.92 27.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.414 ' C ' ' N ' ' A' ' 23' ' ' LYS . 0.6 OUTLIER -80.53 -18.78 47.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 111.037 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.499 ' CE ' ' O ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -46.89 -25.58 0.8 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.092 . . . . 0.0 109.329 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.471 ' HD2' ' CD1' ' A' ' 24' ' ' TRP . 0.7 OUTLIER -97.27 -33.2 11.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.525 1.141 . . . . 0.0 109.287 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 24' ' ' TRP . . . . . 0.789 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 37.8 m0 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 107.961 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 12' ' ' THR . . . . . 0.4 ' O ' ' C ' ' A' ' 13' ' ' ALA . 28.4 m -55.24 -46.39 76.01 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.503 1.127 . . . . 0.0 110.436 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -40.47 -52.48 2.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.122 . . . . 0.0 109.315 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 2.6 mp -43.3 -50.35 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.285 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.423 ' CD ' ' HE3' ' A' ' 18' ' ' LYS . 0.2 OUTLIER -54.07 -40.66 67.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.334 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 16' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 13' ' ' ALA . 0.3 OUTLIER -54.35 -36.22 63.59 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.446 1.091 . . . . 0.0 110.303 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.421 ' N ' ' HG2' ' A' ' 16' ' ' GLN . 59.2 t -51.79 -40.84 28.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.541 1.15 . . . . 0.0 109.266 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.444 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -62.83 -36.43 83.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.297 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 19' ' ' LYS . . . . . 0.501 ' O ' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -64.07 -22.45 66.94 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.151 . . . . 0.0 109.325 -179.965 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.883 HD12 ' O ' ' A' ' 20' ' ' LEU . 0.2 OUTLIER -90.01 -17.99 26.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.42 1.075 . . . . 0.0 109.267 179.977 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.422 ' O ' ' N ' ' A' ' 24' ' ' TRP . 0.7 OUTLIER -80.5 -18.77 47.53 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.545 1.153 . . . . 0.0 110.998 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.501 ' CE ' ' O ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -46.87 -25.63 0.81 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 109.326 179.925 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.467 ' HD2' ' CD1' ' A' ' 24' ' ' TRP . 0.1 OUTLIER -97.69 -32.26 11.85 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.622 1.201 . . . . 0.0 109.298 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 24' ' ' TRP . . . . . 0.784 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 39.9 m0 . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.531 1.145 . . . . 0.0 107.988 -179.941 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.416 ' O ' ' N ' ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' THR . . . . . 0.437 ' O ' ' N ' ' A' ' 15' ' ' LYS . 75.6 p -38.68 -50.87 1.66 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 110.428 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.444 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -39.93 -43.03 1.44 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 109.257 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.526 ' O ' HG23 ' A' ' 17' ' ' VAL . 49.0 mt -43.55 -47.61 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.51 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -59.23 -40.94 87.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.31 -180.0 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 16' ' ' GLN . . . . . 0.444 ' N ' ' O ' ' A' ' 13' ' ' ALA . 67.4 mt-30 -54.92 -26.94 39.46 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.547 1.154 . . . . 0.0 110.308 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.526 HG23 ' O ' ' A' ' 14' ' ' ILE . 58.8 t -51.3 -43.6 29.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.31 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.451 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -62.95 -34.78 78.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.25 -179.957 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 19' ' ' LYS . . . . . 0.451 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -65.07 -23.37 67.15 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.544 1.152 . . . . 0.0 109.236 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.931 HD12 ' O ' ' A' ' 20' ' ' LEU . 0.2 OUTLIER -90.25 -15.19 31.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.332 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -80.09 -18.84 48.88 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.145 . . . . 0.0 111.017 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.438 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -54.02 -19.83 5.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.302 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.466 ' CG ' ' O ' ' A' ' 20' ' ' LEU . 0.0 OUTLIER -96.41 -34.76 11.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 0.0 109.232 -179.953 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 24' ' ' TRP . . . . . 0.662 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 47.1 m0 . . . . . 0 C--N 1.325 -0.483 0 N-CA-C 107.959 -1.126 . . . . 0.0 107.959 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.618 ' HA ' HD12 ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 63.1 m -62.18 -47.19 85.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.453 1.096 . . . . 0.0 110.364 -179.944 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.414 ' O ' ' HB2' ' A' ' 16' ' ' GLN . . . -41.1 -48.95 3.42 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.325 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.618 HD12 ' HA ' ' A' ' 11' ' ' ALA . 21.3 mt -41.97 -49.63 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 109.347 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.6 -51.4 6.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.445 1.09 . . . . 0.0 109.294 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' GLN . . . . . 0.415 ' O ' ' HD2' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -53.54 -42.71 67.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 110.32 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.468 ' HB ' ' O ' ' A' ' 14' ' ' ILE . 58.6 t -53.17 -38.0 29.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.442 1.089 . . . . 0.0 109.23 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.452 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -62.72 -36.73 83.93 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.512 1.133 . . . . 0.0 109.327 -179.94 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 19' ' ' LYS . . . . . 0.452 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -64.56 -22.86 67.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.102 . . . . 0.0 109.276 179.989 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.906 HD12 ' O ' ' A' ' 20' ' ' LEU . 0.2 OUTLIER -90.74 -16.27 28.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.938 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.41 ' C ' ' N ' ' A' ' 23' ' ' LYS . 0.3 OUTLIER -75.55 -17.66 60.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 110.995 -179.997 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.469 ' CE ' ' HG2' ' A' ' 23' ' ' LYS . 0.2 OUTLIER -45.67 -26.09 0.57 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.438 1.086 . . . . 0.0 109.228 -179.935 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.469 ' HG2' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -95.41 -38.0 10.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 179.965 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 24' ' ' TRP . . . . . 0.723 ' CE2' HD11 ' A' ' 20' ' ' LEU . 34.3 m0 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 108.034 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.577 ' HA ' HD12 ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.345 -0.613 . . . . 0.0 109.345 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' THR . . . . . 0.409 ' O ' ' C ' ' A' ' 13' ' ' ALA . 82.1 p -39.85 -48.58 2.3 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.469 1.106 . . . . 0.0 110.385 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.409 ' C ' ' O ' ' A' ' 12' ' ' THR . . . -39.99 -47.26 2.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.403 1.064 . . . . 0.0 109.255 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 1.066 ' O ' HG12 ' A' ' 17' ' ' VAL . 27.6 mt -45.72 -53.99 1.9 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 109.246 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.489 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.1 OUTLIER -44.47 -43.75 8.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -179.96 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 16' ' ' GLN . . . . . 0.422 ' O ' ' HD2' ' A' ' 19' ' ' LYS . 47.6 mt-30 -56.1 -42.14 76.31 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.495 1.122 . . . . 0.0 110.311 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 1.066 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.1 p -54.08 -34.1 25.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.454 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -64.47 -37.37 87.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.155 . . . . 0.0 109.357 179.957 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 19' ' ' LYS . . . . . 0.454 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -67.3 -17.78 64.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.107 . . . . 0.0 109.318 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.942 HD12 ' O ' ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.85 -16.9 29.11 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.577 1.173 . . . . 0.0 109.297 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.42 ' C ' ' N ' ' A' ' 23' ' ' LYS . 0.2 OUTLIER -70.52 -17.68 62.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 111.012 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.47 ' CE ' ' HG2' ' A' ' 23' ' ' LYS . 0.3 OUTLIER -45.61 -26.35 0.59 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.113 . . . . 0.0 109.259 179.976 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.47 ' HG2' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -98.64 -36.48 9.86 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.465 1.103 . . . . 0.0 109.258 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 24' ' ' TRP . . . . . 0.931 ' CE2' HD11 ' A' ' 20' ' ' LEU . 36.5 m0 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.509 1.131 . . . . 0.0 108.046 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 109.356 -0.609 . . . . 0.0 109.356 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 12' ' ' THR . . . . . 0.421 ' O ' ' N ' ' A' ' 15' ' ' LYS . 0.7 OUTLIER -39.32 -49.92 1.99 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.56 1.162 . . . . 0.0 110.406 179.908 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.423 ' O ' ' HB2' ' A' ' 16' ' ' GLN . . . -39.44 -40.84 0.88 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.147 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 1.124 ' O ' HG12 ' A' ' 17' ' ' VAL . 82.9 mt -46.98 -52.49 4.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.569 1.168 . . . . 0.0 109.326 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.48 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -47.52 -41.74 21.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 109.269 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 16' ' ' GLN . . . . . 0.434 ' N ' ' HD2' ' A' ' 15' ' ' LYS . 34.7 mt-30 -55.56 -43.68 76.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 110.315 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 1.124 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.4 p -55.25 -33.44 30.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.574 1.171 . . . . 0.0 109.257 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.462 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -64.76 -36.38 84.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 19' ' ' LYS . . . . . 0.462 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -67.65 -17.84 64.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 109.319 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.953 HD12 ' O ' ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.55 -16.28 31.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.569 1.168 . . . . 0.0 109.264 -179.95 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -72.19 -19.28 61.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 110.932 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.424 ' HD2' ' O ' ' A' ' 19' ' ' LYS . 0.1 OUTLIER -54.63 -19.68 6.56 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.53 1.144 . . . . 0.0 109.253 -179.932 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.46 ' HE3' ' CD1' ' A' ' 20' ' ' LEU . 0.5 OUTLIER -99.98 -27.88 13.36 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.449 1.093 . . . . 0.0 109.264 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 24' ' ' TRP . . . . . 0.551 ' CE2' HD11 ' A' ' 20' ' ' LEU . 44.1 m0 . . . . . 0 C--N 1.325 -0.484 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.541 ' HA ' HD12 ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 64.4 p -59.86 -45.36 92.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 0.0 110.349 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.425 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -42.69 -47.98 5.45 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.442 1.089 . . . . 0.0 109.266 -179.918 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.541 HD12 ' HA ' ' A' ' 11' ' ' ALA . 33.6 mt -41.83 -50.06 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.442 1.089 . . . . 0.0 109.312 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.424 ' HG2' ' CE ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -48.53 -45.29 37.17 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 -179.974 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 16' ' ' GLN . . . . . 0.425 ' N ' ' O ' ' A' ' 13' ' ' ALA . 54.1 mt-30 -54.18 -40.73 67.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.437 1.085 . . . . 0.0 110.359 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.435 ' HB ' ' O ' ' A' ' 14' ' ' ILE . 61.2 t -52.96 -38.07 27.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.442 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -64.56 -35.87 82.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.4 1.062 . . . . 0.0 109.325 179.942 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 19' ' ' LYS . . . . . 0.55 ' O ' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -66.19 -17.96 65.05 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.485 1.116 . . . . 0.0 109.334 179.946 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.994 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -95.63 -14.61 23.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 109.316 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -87.25 -19.19 28.68 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 111.01 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.55 ' CE ' ' O ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -65.54 -11.34 42.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.51 ' HG2' ' HZ3' ' A' ' 22' ' ' LYS . 1.2 ptpp? -116.42 7.05 13.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.429 1.081 . . . . 0.0 109.283 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 24' ' ' TRP . . . . . 0.724 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 22.9 m0 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 0.0 108.069 179.937 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.354 -0.61 . . . . 0.0 109.354 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -40.52 -48.28 2.79 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.479 1.112 . . . . 0.0 110.42 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -39.96 -46.33 2.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 1.053 ' O ' HG12 ' A' ' 17' ' ' VAL . 96.0 mt -45.96 -53.46 2.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.106 . . . . 0.0 109.316 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.503 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -43.63 -43.74 5.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 -179.939 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 16' ' ' GLN . . . . . 0.43 ' HG2' ' N ' ' A' ' 17' ' ' VAL . 1.0 OUTLIER -56.11 -42.36 76.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.272 179.977 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 1.053 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.2 p -53.96 -34.14 25.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.568 1.167 . . . . 0.0 109.295 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.446 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -64.59 -37.33 87.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.269 -179.95 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 19' ' ' LYS . . . . . 0.446 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -67.37 -17.7 64.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.427 1.079 . . . . 0.0 109.315 179.967 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.944 HD12 ' O ' ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.69 -16.95 29.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.409 1.068 . . . . 0.0 109.286 179.971 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.418 ' C ' ' N ' ' A' ' 23' ' ' LYS . 0.2 OUTLIER -70.69 -17.71 62.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 111.011 -179.975 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.464 ' CE ' ' HG2' ' A' ' 23' ' ' LYS . 0.3 OUTLIER -45.59 -26.32 0.58 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 179.943 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.464 ' HG2' ' CE ' ' A' ' 22' ' ' LYS . 0.1 OUTLIER -98.43 -36.65 9.89 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.122 . . . . 0.0 109.262 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 24' ' ' TRP . . . . . 0.917 ' CE2' HD11 ' A' ' 20' ' ' LEU . 36.6 m0 . . . . . 0 C--N 1.325 -0.495 0 N-CA-C 107.965 -1.124 . . . . 0.0 107.965 -179.921 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.581 ' HA ' HD12 ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' THR . . . . . 0.412 ' O ' ' C ' ' A' ' 13' ' ' ALA . 0.6 OUTLIER -39.21 -48.49 1.78 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.13 . . . . 0.0 110.44 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.412 ' C ' ' O ' ' A' ' 12' ' ' THR . . . -39.78 -41.93 1.19 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.534 1.146 . . . . 0.0 109.352 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 1.074 ' O ' HG12 ' A' ' 17' ' ' VAL . 23.1 mt -46.79 -53.84 2.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.406 1.066 . . . . 0.0 109.334 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.458 ' O ' ' HB3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -45.01 -42.16 8.08 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 16' ' ' GLN . . . . . 0.427 ' HG2' ' N ' ' A' ' 17' ' ' VAL . 0.7 OUTLIER -55.59 -43.64 76.21 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.451 1.094 . . . . 0.0 110.283 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 1.074 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.6 p -54.87 -33.66 28.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.484 1.115 . . . . 0.0 109.349 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.458 ' HB3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -64.8 -36.51 84.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.332 179.925 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 19' ' ' LYS . . . . . 0.454 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -67.71 -17.76 64.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.473 1.108 . . . . 0.0 109.279 179.994 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.952 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.47 -16.38 30.96 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.397 1.061 . . . . 0.0 109.32 -179.959 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -72.03 -19.09 61.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.137 . . . . 0.0 111.022 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.441 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -54.82 -19.62 6.85 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.551 1.157 . . . . 0.0 109.289 179.964 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.461 ' HE3' ' CD1' ' A' ' 20' ' ' LEU . 0.4 OUTLIER -100.06 -24.02 14.72 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 109.305 -179.945 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 24' ' ' TRP . . . . . 0.563 ' CE2' HD11 ' A' ' 20' ' ' LEU . 45.2 m0 . . . . . 0 C--N 1.324 -0.536 0 O-C-N 124.485 1.116 . . . . 0.0 108.048 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.467 ' HA ' HD12 ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' THR . . . . . 0.406 ' H ' HG23 ' A' ' 12' ' ' THR . 24.7 p -66.18 -45.56 80.42 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.427 1.08 . . . . 0.0 110.379 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.46 ' O ' ' HB2' ' A' ' 16' ' ' GLN . . . -43.21 -42.88 4.44 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.542 1.151 . . . . 0.0 109.263 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 1.112 ' O ' HG12 ' A' ' 17' ' ' VAL . 56.7 mt -46.52 -52.53 3.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 109.347 -179.935 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.485 ' CD ' ' N ' ' A' ' 16' ' ' GLN . 0.0 OUTLIER -45.74 -43.08 12.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.565 1.165 . . . . 0.0 109.349 179.936 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 16' ' ' GLN . . . . . 0.485 ' N ' ' CD ' ' A' ' 15' ' ' LYS . 13.2 mm-40 -55.83 -43.18 76.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.275 179.935 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 1.112 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.1 p -54.41 -33.84 27.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 0.0 109.361 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.47 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -64.51 -37.06 86.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.331 179.937 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 19' ' ' LYS . . . . . 0.47 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -67.45 -17.75 64.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.555 1.16 . . . . 0.0 109.272 -179.951 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.93 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.6 -16.9 29.55 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 179.942 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.428 ' O ' ' N ' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -71.26 -17.66 62.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 110.982 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.479 ' CE ' ' HG2' ' A' ' 23' ' ' LYS . 0.3 OUTLIER -45.75 -26.26 0.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.283 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.566 ' HD2' ' CD1' ' A' ' 24' ' ' TRP . 0.0 OUTLIER -97.34 -33.73 11.32 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.434 1.084 . . . . 0.0 109.309 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 24' ' ' TRP . . . . . 0.639 ' CE2' HD11 ' A' ' 20' ' ' LEU . 37.4 m0 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 108.027 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.695 ' HA ' HD13 ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 3.3 m -72.86 -48.76 34.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 110.432 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.439 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -43.17 -42.61 4.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.127 . . . . 0.0 109.319 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 1.08 ' O ' HG12 ' A' ' 17' ' ' VAL . 1.8 mp -41.95 -54.01 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.263 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.455 ' O ' ' HB3' ' A' ' 18' ' ' LYS . 1.8 tmtt? -45.05 -42.65 8.73 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.5 1.125 . . . . 0.0 109.285 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 16' ' ' GLN . . . . . 0.439 ' N ' ' O ' ' A' ' 13' ' ' ALA . 2.3 pt20 -55.42 -43.82 75.65 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.543 1.152 . . . . 0.0 110.316 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 1.08 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.4 p -54.3 -33.94 26.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 109.234 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.455 ' HB3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -64.8 -37.03 86.24 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.489 1.118 . . . . 0.0 109.232 -179.916 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 19' ' ' LYS . . . . . 0.442 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -66.94 -17.96 65.16 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 109.227 -179.916 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.994 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.87 -17.79 27.39 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.463 1.102 . . . . 0.0 109.345 179.958 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.409 ' CE1' ' HE3' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -68.72 -16.82 63.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 111.014 179.982 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.56 ' HE2' ' CG ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -44.81 -41.62 7.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.536 1.147 . . . . 0.0 109.31 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.56 ' CG ' ' HE2' ' A' ' 22' ' ' LYS . 5.8 pttt -81.62 -47.32 13.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.308 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 24' ' ' TRP . . . . . 0.902 ' CE2' HD11 ' A' ' 20' ' ' LEU . 51.6 m0 . . . . . 0 C--N 1.325 -0.471 0 N-CA-C 108.007 -1.108 . . . . 0.0 108.007 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.74 ' HA ' HD13 ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.355 -0.609 . . . . 0.0 109.355 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 55.0 p -75.8 -45.88 33.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.152 . . . . 0.0 110.438 179.925 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -51.4 -36.07 41.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.233 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.74 HD13 ' HA ' ' A' ' 11' ' ' ALA . 1.5 mp -45.44 -46.58 4.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.364 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.512 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -59.5 -40.95 88.7 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.108 . . . . 0.0 109.338 179.951 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 16' ' ' GLN . . . . . 0.407 ' N ' ' HD2' ' A' ' 15' ' ' LYS . 65.7 mt-30 -55.17 -26.44 38.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.556 1.16 . . . . 0.0 110.286 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.535 HG23 ' O ' ' A' ' 14' ' ' ILE . 58.6 t -51.44 -43.33 30.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 109.265 -179.939 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.433 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -65.55 -33.23 75.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.317 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 19' ' ' LYS . . . . . 0.565 ' O ' ' HG3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -65.42 -17.44 64.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 109.244 -179.96 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.919 HD11 ' CE2' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -97.72 -15.67 20.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.285 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.409 ' HB2' ' HA ' ' A' ' 18' ' ' LYS . 1.2 m-85 -79.8 -21.55 44.16 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.464 1.102 . . . . 0.0 111.007 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.565 ' HG3' ' O ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -57.02 -16.57 7.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.156 . . . . 0.0 109.283 179.998 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.445 ' N ' ' HD3' ' A' ' 22' ' ' LYS . 1.3 ptpp? -105.64 -20.75 13.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 109.337 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 24' ' ' TRP . . . . . 0.919 ' CE2' HD11 ' A' ' 20' ' ' LEU . 37.6 m0 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 108.006 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.36 -0.607 . . . . 0.0 109.36 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' THR . . . . . 0.411 ' O ' ' C ' ' A' ' 13' ' ' ALA . 76.1 p -39.46 -50.08 2.11 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 0.0 110.357 179.945 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.411 ' C ' ' O ' ' A' ' 12' ' ' THR . . . -39.85 -40.21 0.94 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 1.111 ' O ' HG12 ' A' ' 17' ' ' VAL . 66.5 mt -47.01 -52.96 3.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 109.319 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.484 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -47.16 -41.55 18.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.472 1.108 . . . . 0.0 109.27 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 16' ' ' GLN . . . . . 0.447 ' N ' ' HD2' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -55.03 -44.63 74.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 0.0 110.309 179.955 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 1.111 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.5 p -55.27 -33.63 31.3 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.547 0 O-C-N 124.581 1.175 . . . . 0.0 109.289 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.47 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -64.79 -36.03 82.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.561 1.163 . . . . 0.0 109.305 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 19' ' ' LYS . . . . . 0.47 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -65.06 -20.44 66.48 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 0.0 109.349 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.937 HD12 ' O ' ' A' ' 20' ' ' LEU . 0.2 OUTLIER -91.11 -17.48 26.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.113 . . . . 0.0 109.27 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -71.16 -15.81 62.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.103 . . . . 0.0 111.015 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.556 ' HE2' ' CG ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -44.33 -41.33 5.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.981 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.556 ' CG ' ' HE2' ' A' ' 22' ' ' LYS . 6.0 ptmt -83.26 -55.49 4.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.288 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 24' ' ' TRP . . . . . 0.888 ' CE2' HD11 ' A' ' 20' ' ' LEU . 49.5 m0 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.584 1.178 . . . . 0.0 108.002 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.229 -0.656 . . . . 0.0 109.229 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 12' ' ' THR . . . . . 0.407 ' O ' ' C ' ' A' ' 13' ' ' ALA . 69.7 p -60.9 -48.35 82.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.46 1.1 . . . . 0.0 110.351 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.408 ' O ' ' HB2' ' A' ' 16' ' ' GLN . . . -39.94 -46.85 2.12 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.503 1.127 . . . . 0.0 109.283 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 1.117 ' O ' HG12 ' A' ' 17' ' ' VAL . 96.1 mt -46.56 -53.24 2.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.414 1.071 . . . . 0.0 109.259 -179.94 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.486 ' CD ' ' N ' ' A' ' 16' ' ' GLN . 0.0 OUTLIER -46.68 -41.96 15.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.309 -179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 16' ' ' GLN . . . . . 0.486 ' N ' ' CD ' ' A' ' 15' ' ' LYS . 23.5 mt-30 -55.28 -44.54 75.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.095 . . . . 0.0 110.273 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 1.117 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.4 p -54.36 -33.66 26.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.461 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -65.34 -36.81 85.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 109.269 -179.964 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 19' ' ' LYS . . . . . 0.504 ' O ' ' HG3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -66.24 -17.06 64.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.309 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.947 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -96.39 -15.8 21.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.435 1.084 . . . . 0.0 109.242 -179.939 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -63.42 -19.02 64.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 111.021 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.532 ' HD3' ' N ' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -67.29 -5.74 15.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.152 . . . . 0.0 109.304 179.978 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.532 ' N ' ' HD3' ' A' ' 22' ' ' LYS . 0.3 OUTLIER -118.06 -28.2 5.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 0.0 109.349 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 24' ' ' TRP . . . . . 0.665 ' CD2' HD11 ' A' ' 20' ' ' LEU . 22.7 m0 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.554 1.158 . . . . 0.0 107.974 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.752 ' HA ' HD12 ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' THR . . . . . 0.43 HG23 ' H ' ' A' ' 12' ' ' THR . 65.6 p -42.27 -48.12 4.9 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.507 1.13 . . . . 0.0 110.4 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.431 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -40.13 -49.43 2.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 0.0 109.283 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 1.056 ' O ' HG12 ' A' ' 17' ' ' VAL . 12.0 mt -41.65 -53.58 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.343 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.444 ' O ' ' HB3' ' A' ' 18' ' ' LYS . 6.3 tmtt? -43.61 -43.88 5.96 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.454 1.096 . . . . 0.0 109.364 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' GLN . . . . . 0.431 ' N ' ' O ' ' A' ' 13' ' ' ALA . 0.7 OUTLIER -55.92 -42.71 76.5 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 0.0 110.296 179.932 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 1.056 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.2 p -53.66 -34.11 23.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.281 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.447 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -65.08 -37.6 88.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.212 -179.912 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 19' ' ' LYS . . . . . 0.509 ' O ' ' HG3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -66.11 -17.01 64.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.956 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -96.38 -15.97 21.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -63.12 -19.17 64.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 111.063 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.527 ' HD3' ' N ' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -67.23 -5.78 15.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.082 . . . . 0.0 109.305 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.527 ' N ' ' HD3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -118.04 -28.22 5.93 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.493 1.121 . . . . 0.0 109.248 -179.973 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 24' ' ' TRP . . . . . 0.758 ' CD2' HD11 ' A' ' 20' ' ' LEU . 27.4 m0 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 107.999 -179.935 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 65.8 p -65.09 -46.88 79.28 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.508 1.13 . . . . 0.0 110.409 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -42.79 -40.73 2.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.342 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 1.073 ' O ' HG12 ' A' ' 17' ' ' VAL . 41.1 mt -46.4 -54.02 2.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.453 ' O ' ' HB3' ' A' ' 18' ' ' LYS . 4.3 tmtt? -44.21 -42.9 6.84 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.541 1.15 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 16' ' ' GLN . . . . . 0.419 ' CG ' ' N ' ' A' ' 17' ' ' VAL . 0.6 OUTLIER -55.61 -43.67 76.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.532 1.145 . . . . 0.0 110.261 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 1.073 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.5 p -54.06 -33.9 25.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 0.0 109.249 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.453 ' HB3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -65.16 -37.26 86.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.583 1.177 . . . . 0.0 109.239 -179.916 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 19' ' ' LYS . . . . . 0.505 ' O ' ' HG3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -66.07 -17.08 64.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 0.0 109.299 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.928 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -96.3 -15.88 21.67 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 109.289 -179.954 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -63.22 -19.17 64.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.092 . . . . 0.0 110.921 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.533 ' HD3' ' N ' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -67.31 -5.71 15.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.312 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.533 ' N ' ' HD3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -118.16 -28.13 5.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.33 179.983 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 24' ' ' TRP . . . . . 0.817 ' CD2' HD11 ' A' ' 20' ' ' LEU . 29.4 m0 . . . . . 0 C--N 1.325 -0.468 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.492 ' HA ' ' CD1' ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.25 -0.648 . . . . 0.0 109.25 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' THR . . . . . 0.552 ' HA ' ' CD ' ' A' ' 15' ' ' LYS . 67.6 p -38.45 -53.95 1.51 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.135 . . . . 0.0 110.415 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.424 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -38.89 -38.37 0.43 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 109.345 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 1.135 ' O ' HG12 ' A' ' 17' ' ' VAL . 69.0 mt -41.28 -60.47 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 109.274 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.552 ' CD ' ' HA ' ' A' ' 12' ' ' THR . 0.0 OUTLIER -52.9 -39.23 62.58 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 -179.962 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 16' ' ' GLN . . . . . 0.443 ' O ' ' HD2' ' A' ' 19' ' ' LYS . 0.2 OUTLIER -56.41 -40.23 74.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 110.318 179.961 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 1.135 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.3 p -56.83 -33.37 41.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.097 . . . . 0.0 109.363 179.934 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.459 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -65.09 -34.81 79.31 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.465 1.103 . . . . 0.0 109.371 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 19' ' ' LYS . . . . . 0.459 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -67.41 -18.54 65.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.446 1.092 . . . . 0.0 109.278 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.954 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.79 -17.01 29.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.263 -179.938 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.404 ' CE1' ' HE3' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -70.43 -16.6 62.96 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.547 1.154 . . . . 0.0 110.982 -179.97 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.579 ' HE2' ' CG ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -44.93 -41.4 7.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.095 . . . . 0.0 109.276 179.98 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.579 ' CG ' ' HE2' ' A' ' 22' ' ' LYS . 0.1 OUTLIER -81.67 -48.54 11.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 109.266 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 24' ' ' TRP . . . . . 0.872 ' CE2' HD11 ' A' ' 20' ' ' LEU . 50.7 m0 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 107.993 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.636 ' HA ' HD12 ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 61.0 m -67.93 -49.97 58.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.494 1.121 . . . . 0.0 110.442 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.46 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -42.52 -44.88 4.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.283 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.636 HD12 ' HA ' ' A' ' 11' ' ' ALA . 64.9 mt -41.13 -46.34 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.349 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.827 ' O ' ' HG3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -61.69 -44.99 95.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 109.319 179.962 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 16' ' ' GLN . . . . . 0.469 ' CG ' ' HE3' ' A' ' 19' ' ' LYS . 33.4 mt-30 -53.35 -19.08 3.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.244 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.601 HG23 ' O ' ' A' ' 14' ' ' ILE . 60.6 t -49.36 -49.79 17.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.49 1.119 . . . . 0.0 109.269 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.827 ' HG3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -65.93 -29.76 70.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 109.347 179.912 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 19' ' ' LYS . . . . . 0.487 ' O ' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -64.35 -22.95 67.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.611 1.194 . . . . 0.0 109.26 -179.953 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.888 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -90.92 -17.09 27.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.128 . . . . 0.0 109.324 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.412 ' C ' ' N ' ' A' ' 23' ' ' LYS . 1.9 m-85 -80.9 -18.85 45.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.103 . . . . 0.0 110.962 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.487 ' CE ' ' O ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -47.17 -25.35 0.88 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.312 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.412 ' HD2' ' CD1' ' A' ' 24' ' ' TRP . 0.0 OUTLIER -97.85 -34.06 11.01 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.134 . . . . 0.0 109.259 -179.978 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 24' ' ' TRP . . . . . 0.692 ' CE2' HD11 ' A' ' 20' ' ' LEU . 36.6 m0 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 108.048 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 12' ' ' THR . . . . . 0.41 ' O ' ' N ' ' A' ' 15' ' ' LYS . 47.8 p -58.57 -49.15 78.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 110.445 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -40.67 -48.03 2.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.553 1.158 . . . . 0.0 109.316 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.609 ' O ' HG23 ' A' ' 17' ' ' VAL . 22.4 mm -40.46 -44.89 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 109.302 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.799 ' O ' ' HG3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -60.77 -47.67 85.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.336 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 16' ' ' GLN . . . . . 0.451 ' N ' ' O ' ' A' ' 13' ' ' ALA . 5.9 mp0 -51.47 -19.57 1.47 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 110.311 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.609 HG23 ' O ' ' A' ' 14' ' ' ILE . 63.1 t -48.87 -50.84 13.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.799 ' HG3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -65.53 -29.49 70.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.285 -179.963 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 19' ' ' LYS . . . . . 0.455 ' N ' ' HD3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -65.32 -23.28 66.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.238 -179.943 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.946 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -91.04 -14.69 30.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.15 . . . . 0.0 109.277 -179.957 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 1.7 m-85 -83.42 -18.29 39.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 111.017 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.432 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -53.91 -19.83 5.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.559 1.162 . . . . 0.0 109.295 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.495 ' CG ' ' O ' ' A' ' 20' ' ' LEU . 0.0 OUTLIER -92.88 -37.2 12.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.59 1.181 . . . . 0.0 109.304 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 24' ' ' TRP . . . . . 0.892 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 24.4 m0 . . . . . 0 C--N 1.325 -0.467 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 33.0 m -71.07 -49.22 46.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.445 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.463 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -42.36 -45.53 4.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.275 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.59 ' O ' HG23 ' A' ' 17' ' ' VAL . 1.9 mp -41.06 -46.31 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.304 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.82 ' O ' ' HG3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -61.66 -45.22 94.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 -179.941 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 16' ' ' GLN . . . . . 0.477 ' CG ' ' HE2' ' A' ' 19' ' ' LYS . 24.1 mt-30 -53.17 -18.95 2.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.43 1.081 . . . . 0.0 110.303 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.59 HG23 ' O ' ' A' ' 14' ' ' ILE . 57.9 t -49.34 -50.04 16.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.329 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.82 ' HG3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -65.82 -29.54 70.03 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.486 1.116 . . . . 0.0 109.288 179.974 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 19' ' ' LYS . . . . . 0.477 ' HE2' ' CG ' ' A' ' 16' ' ' GLN . 0.0 OUTLIER -64.72 -23.18 67.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.409 1.068 . . . . 0.0 109.353 179.978 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.931 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -91.49 -15.31 28.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 0.0 109.277 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -79.41 -19.08 50.9 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.483 1.114 . . . . 0.0 110.922 -179.911 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.442 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -53.03 -20.44 3.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.296 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.497 ' HD2' ' CD1' ' A' ' 24' ' ' TRP . 0.0 OUTLIER -95.11 -34.81 12.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 109.287 179.98 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 24' ' ' TRP . . . . . 0.683 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 40.9 m0 . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.528 1.143 . . . . 0.0 108.033 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 22.7 t -141.32 -58.51 0.49 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.443 1.089 . . . . 0.0 109.97 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -175.06 157.54 2.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 0.0 109.968 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . 62.06 122.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.113 . . . . 0.0 109.33 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 9.1 m-85 -129.45 58.54 1.62 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.423 1.077 . . . . 0.0 110.979 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 64.7 m -76.13 145.18 40.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.462 1.101 . . . . 0.0 110.047 179.933 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 44.0 mt -66.27 -60.86 2.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 109.317 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER 72.19 -164.34 0.12 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.482 1.114 . . . . 0.0 110.313 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -175.38 -40.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.947 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -138.31 57.45 0.64 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.501 1.126 . . . . 0.0 111.015 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.417 ' O ' ' N ' ' A' ' 14' ' ' ILE . . . -167.91 -99.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 0.776 . . . . 0.0 109.335 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 33.4 m -40.3 -45.92 2.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 0.0 110.407 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.435 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -43.49 -44.34 5.91 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 0.0 109.332 179.928 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.417 ' N ' ' O ' ' A' ' 11' ' ' ALA . 79.7 mt -42.88 -51.08 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 0.0 109.314 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.417 ' HG2' ' NZ ' ' A' ' 18' ' ' LYS . 1.9 tmtt? -53.17 -41.06 64.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.232 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' GLN . . . . . 0.435 ' N ' ' O ' ' A' ' 13' ' ' ALA . 1.8 pt20 -54.22 -37.34 64.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.442 1.089 . . . . 0.0 110.307 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.428 ' N ' ' HG2' ' A' ' 16' ' ' GLN . 56.5 t -51.86 -40.23 27.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.519 1.137 . . . . 0.0 109.324 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.451 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -62.74 -36.78 84.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.15 . . . . 0.0 109.254 -179.957 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 19' ' ' LYS . . . . . 0.499 ' O ' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -64.12 -22.49 66.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.871 HD12 ' O ' ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.9 -17.92 27.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.414 ' C ' ' N ' ' A' ' 23' ' ' LYS . 0.6 OUTLIER -80.53 -18.78 47.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 111.037 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.499 ' CE ' ' O ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -46.89 -25.58 0.8 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.092 . . . . 0.0 109.329 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.471 ' HD2' ' CD1' ' A' ' 24' ' ' TRP . 0.7 OUTLIER -97.27 -33.2 11.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.525 1.141 . . . . 0.0 109.287 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 24' ' ' TRP . . . . . 0.789 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 37.8 m0 -65.67 119.04 10.44 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 107.961 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -161.61 103.07 0.22 Allowed Glycine 0 CA--C 1.529 0.922 0 O-C-N 124.49 1.119 . . . . 0.0 111.018 179.926 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 N-CA-C 107.976 -1.12 . . . . 0.0 107.976 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -166.83 161.15 15.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.02 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.411 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.4 OUTLIER -124.68 80.06 1.82 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 110.008 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.444 ' C ' ' CD2' ' A' ' 5' ' ' TYR . . . 179.92 136.92 0.11 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 109.317 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.533 ' O ' ' CB ' ' A' ' 6' ' ' SER . 97.8 m-85 -159.32 56.6 0.4 Allowed 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.445 1.09 . . . . 0.0 110.98 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.533 ' CB ' ' O ' ' A' ' 5' ' ' TYR . 1.9 m 87.65 -40.77 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 110.011 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.678 HD23 ' O ' ' A' ' 7' ' ' LEU . 0.2 OUTLIER -53.11 105.05 0.11 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.093 . . . . 0.0 109.295 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.408 ' HG3' ' N ' ' A' ' 9' ' ' MET . 11.3 pt20 -170.98 -40.48 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.511 1.132 . . . . 0.0 110.304 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' MET . . . . . 0.463 ' HG2' ' N ' ' A' ' 10' ' ' GLY . 0.0 OUTLIER -107.51 -23.97 11.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 110.999 -179.969 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.463 ' N ' ' HG2' ' A' ' 9' ' ' MET . . . -63.71 -140.16 0.02 OUTLIER Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.509 1.131 . . . . 0.0 110.966 -179.946 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -165.04 -62.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 0.749 . . . . 0.0 109.256 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.4 ' O ' ' C ' ' A' ' 13' ' ' ALA . 28.4 m -55.24 -46.39 76.01 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.503 1.127 . . . . 0.0 110.436 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -40.47 -52.48 2.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.122 . . . . 0.0 109.315 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 2.6 mp -43.3 -50.35 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.285 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.423 ' CD ' ' HE3' ' A' ' 18' ' ' LYS . 0.2 OUTLIER -54.07 -40.66 67.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.334 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 16' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 13' ' ' ALA . 0.3 OUTLIER -54.35 -36.22 63.59 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.446 1.091 . . . . 0.0 110.303 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.507 ' CG2' ' CD1' ' A' ' 7' ' ' LEU . 59.2 t -51.79 -40.84 28.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.541 1.15 . . . . 0.0 109.266 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.444 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -62.83 -36.43 83.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.297 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 19' ' ' LYS . . . . . 0.501 ' O ' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -64.07 -22.45 66.94 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.151 . . . . 0.0 109.325 -179.965 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.883 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -90.01 -17.99 26.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.42 1.075 . . . . 0.0 109.267 179.977 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.422 ' O ' ' N ' ' A' ' 24' ' ' TRP . 0.7 OUTLIER -80.5 -18.77 47.53 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.545 1.153 . . . . 0.0 110.998 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.501 ' CE ' ' O ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -46.87 -25.63 0.81 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 109.326 179.925 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.467 ' HD2' ' CD1' ' A' ' 24' ' ' TRP . 0.1 OUTLIER -97.69 -32.26 11.85 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.622 1.201 . . . . 0.0 109.298 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 24' ' ' TRP . . . . . 0.784 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 39.9 m0 -66.96 148.71 51.61 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.531 1.145 . . . . 0.0 107.988 -179.941 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 116.11 77.02 0.65 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.474 1.109 . . . . 0.0 110.936 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 6.9 ttpp . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.257 -0.646 . . . . 0.0 109.257 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 29.4 t -178.74 104.43 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.544 1.153 . . . . 0.0 109.99 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 44.5 p -144.02 136.67 27.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.0 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -174.49 89.6 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.624 1.202 . . . . 0.0 109.301 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 5.6 m-85 -106.94 57.09 0.64 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.414 1.071 . . . . 0.0 110.996 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 66.4 m 58.1 173.34 0.06 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.558 1.161 . . . . 0.0 110.009 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -97.41 -45.11 6.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 109.275 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.461 ' CG ' HG12 ' A' ' 14' ' ' ILE . 0.0 OUTLIER 63.4 116.42 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.507 1.13 . . . . 0.0 110.351 -179.975 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -116.05 -30.36 6.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 0.0 110.967 -179.911 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -104.57 -108.02 3.26 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.54 1.15 . . . . 0.0 111.006 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.416 ' O ' ' N ' ' A' ' 14' ' ' ILE . . . -174.81 -70.98 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.527 0.781 . . . . 0.0 109.316 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.437 ' O ' ' N ' ' A' ' 15' ' ' LYS . 75.6 p -38.68 -50.87 1.66 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 110.428 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.444 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -39.93 -43.03 1.44 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 109.257 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.526 ' O ' HG23 ' A' ' 17' ' ' VAL . 49.0 mt -43.55 -47.61 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.51 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -59.23 -40.94 87.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.31 -180.0 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 16' ' ' GLN . . . . . 0.444 ' N ' ' O ' ' A' ' 13' ' ' ALA . 67.4 mt-30 -54.92 -26.94 39.46 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.547 1.154 . . . . 0.0 110.308 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.526 HG23 ' O ' ' A' ' 14' ' ' ILE . 58.8 t -51.3 -43.6 29.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.31 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.451 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -62.95 -34.78 78.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.25 -179.957 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 19' ' ' LYS . . . . . 0.451 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -65.07 -23.37 67.15 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.544 1.152 . . . . 0.0 109.236 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.931 HD12 ' O ' ' A' ' 20' ' ' LEU . 0.2 OUTLIER -90.25 -15.19 31.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.332 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -80.09 -18.84 48.88 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.145 . . . . 0.0 111.017 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.438 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -54.02 -19.83 5.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.302 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.466 ' CG ' ' O ' ' A' ' 20' ' ' LEU . 0.0 OUTLIER -96.41 -34.76 11.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 0.0 109.232 -179.953 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 24' ' ' TRP . . . . . 0.662 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 47.1 m0 -66.34 152.48 44.92 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.959 -1.126 . . . . 0.0 107.959 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 151.48 -169.04 31.02 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.451 1.095 . . . . 0.0 110.996 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 1.9 t90 . . . . . 0 C--N 1.325 -0.486 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 179.991 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 68.43 117.61 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.992 179.937 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -176.74 176.01 1.57 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.995 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -51.84 171.46 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.582 1.176 . . . . 0.0 109.272 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.474 ' O ' ' CB ' ' A' ' 6' ' ' SER . 45.4 m-85 -100.61 -8.85 22.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.438 1.086 . . . . 0.0 111.024 179.942 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.474 ' CB ' ' O ' ' A' ' 5' ' ' TYR . 0.8 OUTLIER 161.5 -28.47 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 110.014 179.938 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.484 ' O ' ' CB ' ' A' ' 8' ' ' GLN . 0.4 OUTLIER -162.93 -62.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.318 179.935 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.484 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 0.6 OUTLIER 85.76 136.61 0.05 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.561 1.163 . . . . 0.0 110.35 179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -119.13 -48.49 2.43 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.476 1.11 . . . . 0.0 110.997 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 117.77 50.86 0.35 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.509 1.131 . . . . 0.0 110.977 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.618 ' HA ' HD12 ' A' ' 14' ' ' ILE . . . -173.38 -53.72 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.47 0.747 . . . . 0.0 109.256 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 63.1 m -62.18 -47.19 85.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.453 1.096 . . . . 0.0 110.364 -179.944 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.414 ' O ' ' HB2' ' A' ' 16' ' ' GLN . . . -41.1 -48.95 3.42 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.325 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.618 HD12 ' HA ' ' A' ' 11' ' ' ALA . 21.3 mt -41.97 -49.63 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 109.347 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.6 -51.4 6.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.445 1.09 . . . . 0.0 109.294 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' GLN . . . . . 0.415 ' O ' ' HD2' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -53.54 -42.71 67.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 110.32 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.468 ' HB ' ' O ' ' A' ' 14' ' ' ILE . 58.6 t -53.17 -38.0 29.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.442 1.089 . . . . 0.0 109.23 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.452 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -62.72 -36.73 83.93 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.512 1.133 . . . . 0.0 109.327 -179.94 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 19' ' ' LYS . . . . . 0.452 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -64.56 -22.86 67.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.102 . . . . 0.0 109.276 179.989 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.906 HD12 ' O ' ' A' ' 20' ' ' LEU . 0.2 OUTLIER -90.74 -16.27 28.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.938 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.41 ' C ' ' N ' ' A' ' 23' ' ' LYS . 0.3 OUTLIER -75.55 -17.66 60.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 110.995 -179.997 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.469 ' CE ' ' HG2' ' A' ' 23' ' ' LYS . 0.2 OUTLIER -45.67 -26.09 0.57 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.438 1.086 . . . . 0.0 109.228 -179.935 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.469 ' HG2' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -95.41 -38.0 10.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 179.965 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 24' ' ' TRP . . . . . 0.723 ' CE2' HD11 ' A' ' 20' ' ' LEU . 34.3 m0 -64.43 -63.02 1.24 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 108.034 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 66.57 112.53 0.01 OUTLIER Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.522 1.139 . . . . 0.0 110.998 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 N-CA-C 108.026 -1.102 . . . . 0.0 108.026 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 24.3 p 40.91 80.84 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.458 1.099 . . . . 0.0 109.995 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.3 m -114.69 107.96 16.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.159 . . . . 0.0 110.068 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -157.21 -63.81 0.09 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 14.4 m-85 39.06 81.68 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 0.0 111.014 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 14.5 t 59.75 162.44 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.47 1.106 . . . . 0.0 109.989 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 45.3 mt -116.7 -61.73 1.68 Allowed 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.573 1.171 . . . . 0.0 109.393 179.937 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 3.6 pm0 -148.45 158.11 43.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 0.0 110.341 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 1.6 mtt -163.46 -50.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 0.0 110.957 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -45.73 -96.22 0.01 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.51 1.131 . . . . 0.0 111.063 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.577 ' HA ' HD12 ' A' ' 14' ' ' ILE . . . -174.08 -72.52 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.521 0.777 . . . . 0.0 109.345 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.409 ' O ' ' C ' ' A' ' 13' ' ' ALA . 82.1 p -39.85 -48.58 2.3 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.469 1.106 . . . . 0.0 110.385 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.409 ' C ' ' O ' ' A' ' 12' ' ' THR . . . -39.99 -47.26 2.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.403 1.064 . . . . 0.0 109.255 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 1.066 ' O ' HG12 ' A' ' 17' ' ' VAL . 27.6 mt -45.72 -53.99 1.9 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 109.246 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.489 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.1 OUTLIER -44.47 -43.75 8.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -179.96 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 16' ' ' GLN . . . . . 0.422 ' O ' ' HD2' ' A' ' 19' ' ' LYS . 47.6 mt-30 -56.1 -42.14 76.31 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.495 1.122 . . . . 0.0 110.311 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 1.066 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.1 p -54.08 -34.1 25.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.454 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -64.47 -37.37 87.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.155 . . . . 0.0 109.357 179.957 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 19' ' ' LYS . . . . . 0.454 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -67.3 -17.78 64.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.107 . . . . 0.0 109.318 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.942 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.85 -16.9 29.11 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.577 1.173 . . . . 0.0 109.297 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.439 ' O ' ' N ' ' A' ' 25' ' ' GLY . 0.2 OUTLIER -70.52 -17.68 62.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 111.012 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.47 ' CE ' ' HG2' ' A' ' 23' ' ' LYS . 0.3 OUTLIER -45.61 -26.35 0.59 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.113 . . . . 0.0 109.259 179.976 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.47 ' HG2' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -98.64 -36.48 9.86 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.465 1.103 . . . . 0.0 109.258 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 24' ' ' TRP . . . . . 0.931 ' CE2' HD11 ' A' ' 20' ' ' LEU . 36.5 m0 -72.0 -71.51 0.27 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.509 1.131 . . . . 0.0 108.046 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' GLY . . . . . 0.439 ' N ' ' O ' ' A' ' 21' ' ' PHE . . . 85.42 171.91 48.54 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.497 1.123 . . . . 0.0 110.963 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 N-CA-C 107.95 -1.13 . . . . 0.0 107.95 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' SER . . . . . 0.436 ' O ' ' N ' ' A' ' 4' ' ' ALA . 3.8 m -154.71 164.33 38.93 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.555 1.159 . . . . 0.0 110.015 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 10.3 t 69.39 -63.01 0.39 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 109.978 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 2' ' ' SER . . . -133.81 138.93 45.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.362 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 46.2 m-85 -125.71 58.68 1.31 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 110.965 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.3 m -123.77 141.39 52.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 110.033 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -57.81 -106.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.5 mp0 -135.22 166.01 24.1 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.43 1.081 . . . . 0.0 110.302 -179.952 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 10.0 ptp -145.05 -46.38 0.23 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.62 1.2 . . . . 0.0 111.044 179.93 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.636 ' O ' ' HB2' ' A' ' 11' ' ' ALA . . . -58.05 -96.42 0.01 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.468 1.105 . . . . 0.0 110.974 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.636 ' HB2' ' O ' ' A' ' 10' ' ' GLY . . . 166.93 -75.89 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 0.777 . . . . 0.0 109.356 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.421 ' O ' ' N ' ' A' ' 15' ' ' LYS . 0.7 OUTLIER -39.32 -49.92 1.99 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.56 1.162 . . . . 0.0 110.406 179.908 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.423 ' O ' ' HB2' ' A' ' 16' ' ' GLN . . . -39.44 -40.84 0.88 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.147 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 1.124 ' O ' HG12 ' A' ' 17' ' ' VAL . 82.9 mt -46.98 -52.49 4.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.569 1.168 . . . . 0.0 109.326 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.48 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -47.52 -41.74 21.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 109.269 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 16' ' ' GLN . . . . . 0.434 ' N ' ' HD2' ' A' ' 15' ' ' LYS . 34.7 mt-30 -55.56 -43.68 76.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 110.315 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 1.124 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.4 p -55.25 -33.44 30.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.574 1.171 . . . . 0.0 109.257 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.462 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -64.76 -36.38 84.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 19' ' ' LYS . . . . . 0.462 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -67.65 -17.84 64.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 109.319 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.953 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.55 -16.28 31.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.569 1.168 . . . . 0.0 109.264 -179.95 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -72.19 -19.28 61.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 110.932 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.424 ' HD2' ' O ' ' A' ' 19' ' ' LYS . 0.1 OUTLIER -54.63 -19.68 6.56 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.53 1.144 . . . . 0.0 109.253 -179.932 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.46 ' HE3' ' CD1' ' A' ' 20' ' ' LEU . 0.5 OUTLIER -99.98 -27.88 13.36 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.449 1.093 . . . . 0.0 109.264 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 24' ' ' TRP . . . . . 0.551 ' CE2' HD11 ' A' ' 20' ' ' LEU . 44.1 m0 -76.89 -62.74 1.54 Allowed 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -161.87 -128.43 0.95 Allowed Glycine 0 CA--C 1.532 1.101 0 O-C-N 124.479 1.112 . . . . 0.0 110.891 -179.949 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 10.8 m0 . . . . . 0 C--N 1.325 -0.5 0 N-CA-C 107.931 -1.137 . . . . 0.0 107.931 -179.909 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.295 -0.631 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 13.8 t -173.05 155.1 2.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.565 1.165 . . . . 0.0 110.016 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -160.33 92.02 0.96 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 110.014 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.54 172.49 6.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 109.294 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.4 p90 -59.07 -16.11 17.33 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.577 1.173 . . . . 0.0 111.002 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 58.2 m -146.42 160.84 41.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 110.003 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -139.15 -47.53 0.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.369 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 16.7 mt-30 -137.19 137.96 39.7 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.514 1.134 . . . . 0.0 110.246 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' MET . . . . . 0.442 ' O ' ' N ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -120.39 -32.93 3.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 0.0 111.006 179.959 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.438 ' N ' ' HG2' ' A' ' 9' ' ' MET . . . 36.99 -96.43 0.01 OUTLIER Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.544 1.152 . . . . 0.0 110.977 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.541 ' HA ' HD12 ' A' ' 14' ' ' ILE . . . -157.42 -60.09 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 0.739 . . . . 0.0 109.321 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 64.4 p -59.86 -45.36 92.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 0.0 110.349 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.425 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -42.69 -47.98 5.45 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.442 1.089 . . . . 0.0 109.266 -179.918 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.541 HD12 ' HA ' ' A' ' 11' ' ' ALA . 33.6 mt -41.83 -50.06 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.442 1.089 . . . . 0.0 109.312 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.424 ' HG2' ' CE ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -48.53 -45.29 37.17 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 -179.974 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 16' ' ' GLN . . . . . 0.425 ' N ' ' O ' ' A' ' 13' ' ' ALA . 54.1 mt-30 -54.18 -40.73 67.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.437 1.085 . . . . 0.0 110.359 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.435 ' HB ' ' O ' ' A' ' 14' ' ' ILE . 61.2 t -52.96 -38.07 27.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.442 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -64.56 -35.87 82.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.4 1.062 . . . . 0.0 109.325 179.942 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 19' ' ' LYS . . . . . 0.55 ' O ' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -66.19 -17.96 65.05 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.485 1.116 . . . . 0.0 109.334 179.946 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.994 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -95.63 -14.61 23.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 109.316 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -87.25 -19.19 28.68 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 111.01 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.55 ' CE ' ' O ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -65.54 -11.34 42.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.51 ' HG2' ' HZ3' ' A' ' 22' ' ' LYS . 1.2 ptpp? -116.42 7.05 13.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.429 1.081 . . . . 0.0 109.283 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' TRP . . . . . 0.724 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 22.9 m0 -101.89 159.76 15.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 0.0 108.069 179.937 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -128.76 -121.06 2.33 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.52 1.138 . . . . 0.0 111.012 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.522 0 N-CA-C 108.014 -1.106 . . . . 0.0 108.014 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' SER . . . . . 0.437 ' O ' ' N ' ' A' ' 4' ' ' ALA . 83.3 p -163.63 89.48 0.59 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.443 1.09 . . . . 0.0 110.001 -179.945 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 22.0 m 68.3 -68.45 0.17 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.118 . . . . 0.0 110.015 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.437 ' N ' ' O ' ' A' ' 2' ' ' SER . . . 42.84 -144.64 0.08 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.463 1.102 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 2.3 m-85 55.59 34.72 23.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.143 . . . . 0.0 110.949 179.94 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 10.5 m 64.61 153.01 0.05 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.006 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 pp -126.45 -55.98 1.42 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.435 1.085 . . . . 0.0 109.23 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 35.5 tt0 -128.7 145.78 51.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.39 1.056 . . . . 0.0 110.346 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 5.9 ptm 179.96 -37.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.4 1.063 . . . . 0.0 111.021 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -111.84 -110.56 3.13 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.427 1.079 . . . . 0.0 110.982 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -172.85 -66.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 0.763 . . . . 0.0 109.354 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -40.52 -48.28 2.79 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.479 1.112 . . . . 0.0 110.42 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -39.96 -46.33 2.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 1.053 ' O ' HG12 ' A' ' 17' ' ' VAL . 96.0 mt -45.96 -53.46 2.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.106 . . . . 0.0 109.316 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.503 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -43.63 -43.74 5.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 -179.939 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 16' ' ' GLN . . . . . 0.43 ' HG2' ' N ' ' A' ' 17' ' ' VAL . 1.0 OUTLIER -56.11 -42.36 76.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.272 179.977 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 1.053 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.2 p -53.96 -34.14 25.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.568 1.167 . . . . 0.0 109.295 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.446 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -64.59 -37.33 87.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.269 -179.95 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 19' ' ' LYS . . . . . 0.446 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -67.37 -17.7 64.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.427 1.079 . . . . 0.0 109.315 179.967 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.944 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.69 -16.95 29.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.409 1.068 . . . . 0.0 109.286 179.971 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.418 ' C ' ' N ' ' A' ' 23' ' ' LYS . 0.2 OUTLIER -70.69 -17.71 62.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 111.011 -179.975 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.464 ' CE ' ' HG2' ' A' ' 23' ' ' LYS . 0.3 OUTLIER -45.59 -26.32 0.58 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 179.943 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.464 ' HG2' ' CE ' ' A' ' 22' ' ' LYS . 0.1 OUTLIER -98.43 -36.65 9.89 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.122 . . . . 0.0 109.262 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 24' ' ' TRP . . . . . 0.917 ' CE2' HD11 ' A' ' 20' ' ' LEU . 36.6 m0 -70.63 -75.36 0.12 Allowed 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 107.965 -1.124 . . . . 0.0 107.965 -179.921 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 40.68 90.56 0.01 OUTLIER Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.494 1.121 . . . . 0.0 110.966 179.936 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 N-CA-C 108.015 -1.105 . . . . 0.0 108.015 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 8.0 mmtp . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -116.12 148.27 40.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.439 1.087 . . . . 0.0 110.008 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 15.8 p -97.63 -53.16 3.52 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.509 1.131 . . . . 0.0 109.958 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -152.52 150.59 29.74 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.458 1.099 . . . . 0.0 109.369 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.405 ' CD1' ' N ' ' A' ' 5' ' ' TYR . 4.2 p90 -148.05 54.6 1.04 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.408 1.068 . . . . 0.0 111.03 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 40.2 m -131.42 169.26 16.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 109.969 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -125.91 124.75 41.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.438 1.087 . . . . 0.0 109.32 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -166.44 116.38 0.94 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.276 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 13.7 mtt -149.87 -55.94 0.18 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 110.985 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 99.54 -91.05 1.01 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.555 1.159 . . . . 0.0 111.018 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.581 ' HA ' HD12 ' A' ' 14' ' ' ILE . . . -151.05 -78.68 0.13 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.435 0.726 . . . . 0.0 109.302 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.412 ' O ' ' C ' ' A' ' 13' ' ' ALA . 0.6 OUTLIER -39.21 -48.49 1.78 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.13 . . . . 0.0 110.44 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.412 ' C ' ' O ' ' A' ' 12' ' ' THR . . . -39.78 -41.93 1.19 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.534 1.146 . . . . 0.0 109.352 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 1.074 ' O ' HG12 ' A' ' 17' ' ' VAL . 23.1 mt -46.79 -53.84 2.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.406 1.066 . . . . 0.0 109.334 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.458 ' O ' ' HB3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -45.01 -42.16 8.08 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 16' ' ' GLN . . . . . 0.427 ' HG2' ' N ' ' A' ' 17' ' ' VAL . 0.7 OUTLIER -55.59 -43.64 76.21 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.451 1.094 . . . . 0.0 110.283 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 1.074 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.6 p -54.87 -33.66 28.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.484 1.115 . . . . 0.0 109.349 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.458 ' HB3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -64.8 -36.51 84.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.332 179.925 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 19' ' ' LYS . . . . . 0.454 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -67.71 -17.76 64.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.473 1.108 . . . . 0.0 109.279 179.994 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.952 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.47 -16.38 30.96 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.397 1.061 . . . . 0.0 109.32 -179.959 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -72.03 -19.09 61.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.137 . . . . 0.0 111.022 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.441 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -54.82 -19.62 6.85 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.551 1.157 . . . . 0.0 109.289 179.964 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.461 ' HE3' ' CD1' ' A' ' 20' ' ' LEU . 0.4 OUTLIER -100.06 -24.02 14.72 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 109.305 -179.945 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 24' ' ' TRP . . . . . 0.563 ' CE2' HD11 ' A' ' 20' ' ' LEU . 45.2 m0 -81.52 108.6 15.24 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.485 1.116 . . . . 0.0 108.048 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -149.21 108.5 0.4 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.515 1.134 . . . . 0.0 111.025 -179.949 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.446 0 N-CA-C 108.029 -1.1 . . . . 0.0 108.029 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' LYS . . . . . 0.414 ' O ' ' N ' ' A' ' 3' ' ' SER . 4.7 tptt . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.303 -0.629 . . . . 0.0 109.303 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 15.5 m 69.86 -60.39 0.48 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.016 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.414 ' N ' ' O ' ' A' ' 1' ' ' LYS . 36.0 p 177.74 -60.16 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.541 1.151 . . . . 0.0 109.973 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . 61.73 145.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.153 . . . . 0.0 109.239 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.542 ' CG ' ' O ' ' A' ' 5' ' ' TYR . 2.5 p90 -174.29 59.22 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 0.0 111.009 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 12.3 m -145.56 -46.12 0.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 110.004 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 47.5 93.79 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.103 . . . . 0.0 109.324 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 15.3 mt-30 -149.91 136.07 18.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.494 1.121 . . . . 0.0 110.24 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 4.8 ptt? -168.9 -40.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 110.986 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.527 ' O ' ' HB2' ' A' ' 11' ' ' ALA . . . -115.81 -87.46 1.39 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.524 1.14 . . . . 0.0 110.991 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.527 ' HB2' ' O ' ' A' ' 10' ' ' GLY . . . 174.11 -52.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 0.748 . . . . 0.0 109.3 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.406 ' H ' HG23 ' A' ' 12' ' ' THR . 24.7 p -66.18 -45.56 80.42 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.427 1.08 . . . . 0.0 110.379 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.46 ' O ' ' HB2' ' A' ' 16' ' ' GLN . . . -43.21 -42.88 4.44 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.542 1.151 . . . . 0.0 109.263 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 1.112 ' O ' HG12 ' A' ' 17' ' ' VAL . 56.7 mt -46.52 -52.53 3.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 109.347 -179.935 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.485 ' CD ' ' N ' ' A' ' 16' ' ' GLN . 0.0 OUTLIER -45.74 -43.08 12.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.565 1.165 . . . . 0.0 109.349 179.936 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 16' ' ' GLN . . . . . 0.485 ' N ' ' CD ' ' A' ' 15' ' ' LYS . 13.2 mm-40 -55.83 -43.18 76.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.275 179.935 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 1.112 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.1 p -54.41 -33.84 27.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 0.0 109.361 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.47 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -64.51 -37.06 86.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.331 179.937 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 19' ' ' LYS . . . . . 0.47 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -67.45 -17.75 64.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.555 1.16 . . . . 0.0 109.272 -179.951 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.93 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.6 -16.9 29.55 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 179.942 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.428 ' O ' ' N ' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -71.26 -17.66 62.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 110.982 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.479 ' CE ' ' HG2' ' A' ' 23' ' ' LYS . 0.3 OUTLIER -45.75 -26.26 0.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.283 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.566 ' HD2' ' CD1' ' A' ' 24' ' ' TRP . 0.0 OUTLIER -97.34 -33.73 11.32 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.434 1.084 . . . . 0.0 109.309 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 24' ' ' TRP . . . . . 0.639 ' CE2' HD11 ' A' ' 20' ' ' LEU . 37.4 m0 -72.67 154.32 40.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 108.027 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -136.67 -137.26 3.62 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.5 1.125 . . . . 0.0 111.066 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 3.0 m0 . . . . . 0 C--N 1.326 -0.449 0 N-CA-C 108.028 -1.101 . . . . 0.0 108.028 179.983 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -100.46 163.44 12.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.541 1.15 . . . . 0.0 110.032 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 t -112.09 76.58 0.98 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 109.993 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -177.68 -62.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.276 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.1 m-85 38.63 81.64 0.02 OUTLIER 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.484 1.115 . . . . 0.0 110.922 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 25.0 m 55.74 166.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 1.105 . . . . 0.0 109.989 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -142.22 -49.59 0.37 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 109.307 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -125.7 137.12 53.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.462 1.101 . . . . 0.0 110.326 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -165.72 -44.7 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.604 1.19 . . . . 0.0 110.993 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.681 ' O ' ' HB2' ' A' ' 11' ' ' ALA . . . -103.19 -95.13 2.31 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.502 1.126 . . . . 0.0 110.975 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.695 ' HA ' HD13 ' A' ' 14' ' ' ILE . . . 163.53 -41.25 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.48 0.753 . . . . 0.0 109.319 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 3.3 m -72.86 -48.76 34.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 110.432 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.439 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -43.17 -42.61 4.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.127 . . . . 0.0 109.319 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 1.08 ' O ' HG12 ' A' ' 17' ' ' VAL . 1.8 mp -41.95 -54.01 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.263 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.455 ' O ' ' HB3' ' A' ' 18' ' ' LYS . 1.8 tmtt? -45.05 -42.65 8.73 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.5 1.125 . . . . 0.0 109.285 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' GLN . . . . . 0.439 ' N ' ' O ' ' A' ' 13' ' ' ALA . 2.3 pt20 -55.42 -43.82 75.65 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.543 1.152 . . . . 0.0 110.316 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 1.08 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.4 p -54.3 -33.94 26.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 109.234 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.455 ' HB3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -64.8 -37.03 86.24 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.489 1.118 . . . . 0.0 109.232 -179.916 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 19' ' ' LYS . . . . . 0.442 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -66.94 -17.96 65.16 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 109.227 -179.916 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.994 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.87 -17.79 27.39 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.463 1.102 . . . . 0.0 109.345 179.958 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.409 ' CE1' ' HE3' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -68.72 -16.82 63.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 111.014 179.982 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.56 ' HE2' ' CG ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -44.81 -41.62 7.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.536 1.147 . . . . 0.0 109.31 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.56 ' CG ' ' HE2' ' A' ' 22' ' ' LYS . 5.8 pttt -81.62 -47.32 13.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.308 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 24' ' ' TRP . . . . . 0.902 ' CE2' HD11 ' A' ' 20' ' ' LEU . 51.6 m0 -56.71 149.65 17.52 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.007 -1.108 . . . . 0.0 108.007 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -100.3 -98.09 2.24 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.49 1.119 . . . . 0.0 110.929 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 5.2 m95 . . . . . 0 C--N 1.325 -0.477 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 -179.97 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 7.1 t -39.72 -57.63 1.49 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.999 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.531 ' HB2' ' CE2' ' A' ' 5' ' ' TYR . 16.3 p -67.07 112.57 4.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.029 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.425 ' O ' ' CD1' ' A' ' 5' ' ' TYR . . . -116.3 111.15 19.69 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.459 1.1 . . . . 0.0 109.374 179.95 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.531 ' CE2' ' HB2' ' A' ' 3' ' ' SER . 16.4 m-85 -137.19 48.88 2.04 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.401 1.063 . . . . 0.0 110.963 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 7.0 p -64.66 147.44 52.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.557 1.16 . . . . 0.0 110.09 179.897 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.674 HD12 ' O ' ' A' ' 7' ' ' LEU . 0.9 OUTLIER -101.23 -49.46 4.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.112 . . . . 0.0 109.237 -179.96 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.449 ' CG ' ' N ' ' A' ' 9' ' ' MET . 0.0 OUTLIER -124.67 -112.22 0.3 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.55 1.156 . . . . 0.0 110.29 -179.957 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 9' ' ' MET . . . . . 0.449 ' N ' ' CG ' ' A' ' 8' ' ' GLN . 4.4 ptt? 178.33 -34.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 111.054 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.424 ' N ' ' HG3' ' A' ' 9' ' ' MET . . . -116.0 42.17 1.96 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.563 1.164 . . . . 0.0 110.983 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.74 ' HA ' HD13 ' A' ' 14' ' ' ILE . . . -171.06 -53.29 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.494 0.761 . . . . 0.0 109.355 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.573 HG21 ' HG ' ' A' ' 7' ' ' LEU . 55.0 p -75.8 -45.88 33.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.152 . . . . 0.0 110.438 179.925 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -51.4 -36.07 41.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.233 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.74 HD13 ' HA ' ' A' ' 11' ' ' ALA . 1.5 mp -45.44 -46.58 4.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.364 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.512 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -59.5 -40.95 88.7 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.108 . . . . 0.0 109.338 179.951 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 16' ' ' GLN . . . . . 0.407 ' N ' ' HD2' ' A' ' 15' ' ' LYS . 65.7 mt-30 -55.17 -26.44 38.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.556 1.16 . . . . 0.0 110.286 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.535 HG23 ' O ' ' A' ' 14' ' ' ILE . 58.6 t -51.44 -43.33 30.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 109.265 -179.939 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.433 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -65.55 -33.23 75.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.317 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 19' ' ' LYS . . . . . 0.565 ' O ' ' HG3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -65.42 -17.44 64.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 109.244 -179.96 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.919 HD11 ' CE2' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -97.72 -15.67 20.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.285 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.409 ' HB2' ' HA ' ' A' ' 18' ' ' LYS . 1.2 m-85 -79.8 -21.55 44.16 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.464 1.102 . . . . 0.0 111.007 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.565 ' HG3' ' O ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -57.02 -16.57 7.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.156 . . . . 0.0 109.283 179.998 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.445 ' N ' ' HD3' ' A' ' 22' ' ' LYS . 1.3 ptpp? -105.64 -20.75 13.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 109.337 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 24' ' ' TRP . . . . . 0.919 ' CE2' HD11 ' A' ' 20' ' ' LEU . 37.6 m0 -73.36 138.21 45.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 108.006 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -108.02 137.41 14.05 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.538 1.149 . . . . 0.0 110.998 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.51 0 N-CA-C 107.98 -1.119 . . . . 0.0 107.98 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.8 ttpp . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.354 -0.61 . . . . 0.0 109.354 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 178.29 108.58 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.157 . . . . 0.0 109.964 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 8.6 m 41.49 67.08 0.59 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.107 . . . . 0.0 110.006 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -176.74 158.64 1.7 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.138 . . . . 0.0 109.328 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 4.1 m-85 -112.03 -6.63 14.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.548 1.155 . . . . 0.0 110.981 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.401 ' O ' ' C ' ' A' ' 7' ' ' LEU . 0.3 OUTLIER 177.75 167.55 0.69 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.122 . . . . 0.0 110.027 -179.94 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.629 HD12 ' HG1' ' A' ' 12' ' ' THR . 1.1 pt? -40.42 -44.4 1.99 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 109.335 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.484 ' OE1' HD12 ' A' ' 7' ' ' LEU . 18.0 mp0 -142.45 -104.87 0.13 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 110.29 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' MET . . . . . 0.413 ' HB3' ' O ' ' A' ' 8' ' ' GLN . 2.9 ptt? 169.47 -37.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 110.998 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -163.27 54.58 0.29 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.427 1.079 . . . . 0.0 111.064 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 14' ' ' ILE . . . -149.11 -101.35 0.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 0.771 . . . . 0.0 109.36 -179.938 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.629 ' HG1' HD12 ' A' ' 7' ' ' LEU . 76.1 p -39.46 -50.08 2.11 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 0.0 110.357 179.945 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.411 ' C ' ' O ' ' A' ' 12' ' ' THR . . . -39.85 -40.21 0.94 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 1.111 ' O ' HG12 ' A' ' 17' ' ' VAL . 66.5 mt -47.01 -52.96 3.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 109.319 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.484 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -47.16 -41.55 18.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.472 1.108 . . . . 0.0 109.27 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 16' ' ' GLN . . . . . 0.447 ' N ' ' HD2' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -55.03 -44.63 74.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 0.0 110.309 179.955 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 1.111 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.5 p -55.27 -33.63 31.3 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.547 0 O-C-N 124.581 1.175 . . . . 0.0 109.289 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.47 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -64.79 -36.03 82.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.561 1.163 . . . . 0.0 109.305 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 19' ' ' LYS . . . . . 0.47 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -65.06 -20.44 66.48 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 0.0 109.349 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.937 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -91.11 -17.48 26.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.113 . . . . 0.0 109.27 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -71.16 -15.81 62.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.103 . . . . 0.0 111.015 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.556 ' HE2' ' CG ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -44.33 -41.33 5.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.981 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.556 ' CG ' ' HE2' ' A' ' 22' ' ' LYS . 6.0 ptmt -83.26 -55.49 4.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.288 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' TRP . . . . . 0.888 ' CE2' HD11 ' A' ' 20' ' ' LEU . 49.5 m0 -43.88 122.91 3.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.584 1.178 . . . . 0.0 108.002 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -179.47 110.55 0.29 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.5 1.125 . . . . 0.0 110.984 -179.942 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 26' ' ' TRP . . . . . 0.474 ' C ' ' CD1' ' A' ' 26' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.2 ttmm . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 48.4 t 64.07 105.81 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.467 1.104 . . . . 0.0 110.017 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 53.6 100.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.473 1.108 . . . . 0.0 110.002 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.419 ' O ' ' CG ' ' A' ' 5' ' ' TYR . . . -139.02 -76.22 0.36 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.142 . . . . 0.0 109.293 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.419 ' CG ' ' O ' ' A' ' 4' ' ' ALA . 3.4 m-85 -174.07 34.07 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.154 . . . . 0.0 111.004 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 17.5 p -39.95 137.08 1.0 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.417 1.073 . . . . 0.0 109.996 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.5 pp -88.37 -43.73 11.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.257 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER 59.47 115.35 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.449 1.093 . . . . 0.0 110.23 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 1.7 mtp -161.05 -46.33 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 111.034 179.933 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -43.83 -94.19 0.01 OUTLIER Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.462 1.101 . . . . 0.0 110.991 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -175.6 -55.91 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 0.742 . . . . 0.0 109.229 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.407 ' O ' ' C ' ' A' ' 13' ' ' ALA . 69.7 p -60.9 -48.35 82.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.46 1.1 . . . . 0.0 110.351 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.408 ' O ' ' HB2' ' A' ' 16' ' ' GLN . . . -39.94 -46.85 2.12 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.503 1.127 . . . . 0.0 109.283 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 1.117 ' O ' HG12 ' A' ' 17' ' ' VAL . 96.1 mt -46.56 -53.24 2.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.414 1.071 . . . . 0.0 109.259 -179.94 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.486 ' CD ' ' N ' ' A' ' 16' ' ' GLN . 0.0 OUTLIER -46.68 -41.96 15.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.309 -179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 16' ' ' GLN . . . . . 0.486 ' N ' ' CD ' ' A' ' 15' ' ' LYS . 23.5 mt-30 -55.28 -44.54 75.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.095 . . . . 0.0 110.273 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 1.117 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.4 p -54.36 -33.66 26.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.461 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -65.34 -36.81 85.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 109.269 -179.964 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 19' ' ' LYS . . . . . 0.504 ' O ' ' HG3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -66.24 -17.06 64.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.309 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.947 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -96.39 -15.8 21.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.435 1.084 . . . . 0.0 109.242 -179.939 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -63.42 -19.02 64.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 111.021 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.532 ' HD3' ' N ' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -67.29 -5.74 15.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.152 . . . . 0.0 109.304 179.978 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.532 ' N ' ' HD3' ' A' ' 22' ' ' LYS . 0.3 OUTLIER -118.06 -28.2 5.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 0.0 109.349 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 24' ' ' TRP . . . . . 0.665 ' CD2' HD11 ' A' ' 20' ' ' LEU . 22.7 m0 -83.67 146.82 28.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.554 1.158 . . . . 0.0 107.974 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 83.33 -163.37 41.0 Favored Glycine 0 CA--C 1.531 1.079 0 O-C-N 124.48 1.112 . . . . 0.0 110.954 179.923 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 N-CA-C 108.011 -1.107 . . . . 0.0 108.011 179.965 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 6.7 pttt . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 13.6 t -150.81 -58.84 0.17 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.558 1.161 . . . . 0.0 110.032 179.941 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.1 m -149.2 139.13 21.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 0.0 110.02 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -138.82 -145.69 0.19 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.553 1.158 . . . . 0.0 109.338 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 2.8 m-85 52.92 20.79 1.76 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.425 1.078 . . . . 0.0 110.944 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -113.27 -11.48 13.2 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.503 1.127 . . . . 0.0 110.013 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.503 HD11 HG21 ' A' ' 12' ' ' THR . 0.3 OUTLIER -163.45 -58.36 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.551 1.157 . . . . 0.0 109.283 179.944 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 6.9 pt20 -73.96 156.83 37.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 110.238 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -178.18 -39.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.992 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 177.43 47.85 0.07 OUTLIER Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.529 1.143 . . . . 0.0 110.995 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.752 ' HA ' HD12 ' A' ' 14' ' ' ILE . . . -156.11 -76.67 0.09 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.535 0.785 . . . . 0.0 109.269 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.503 HG21 HD11 ' A' ' 7' ' ' LEU . 65.6 p -42.27 -48.12 4.9 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.507 1.13 . . . . 0.0 110.4 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.431 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -40.13 -49.43 2.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 0.0 109.283 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 1.056 ' O ' HG12 ' A' ' 17' ' ' VAL . 12.0 mt -41.65 -53.58 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.343 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.444 ' O ' ' HB3' ' A' ' 18' ' ' LYS . 6.3 tmtt? -43.61 -43.88 5.96 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.454 1.096 . . . . 0.0 109.364 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' GLN . . . . . 0.431 ' N ' ' O ' ' A' ' 13' ' ' ALA . 0.7 OUTLIER -55.92 -42.71 76.5 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 0.0 110.296 179.932 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 1.056 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.2 p -53.66 -34.11 23.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.281 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.447 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -65.08 -37.6 88.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.212 -179.912 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 19' ' ' LYS . . . . . 0.509 ' O ' ' HG3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -66.11 -17.01 64.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.956 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -96.38 -15.97 21.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -63.12 -19.17 64.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 111.063 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.527 ' HD3' ' N ' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -67.23 -5.78 15.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.082 . . . . 0.0 109.305 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.527 ' N ' ' HD3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -118.04 -28.22 5.93 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.493 1.121 . . . . 0.0 109.248 -179.973 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 24' ' ' TRP . . . . . 0.758 ' CD2' HD11 ' A' ' 20' ' ' LEU . 27.4 m0 -85.53 -68.86 0.7 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 107.999 -179.935 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -112.63 110.03 2.49 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.561 1.163 . . . . 0.0 110.966 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.425 0 N-CA-C 108.002 -1.11 . . . . 0.0 108.002 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 47.5 p -116.53 -57.14 2.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.395 1.059 . . . . 0.0 109.988 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.5 m -111.35 76.27 0.97 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.987 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -159.34 178.16 10.24 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.529 1.143 . . . . 0.0 109.251 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.466 ' CD1' ' O ' ' A' ' 5' ' ' TYR . 8.0 p90 -103.98 13.34 32.85 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.536 1.148 . . . . 0.0 110.936 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 5.5 p -162.08 169.51 20.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 109.961 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.574 HD12 ' N ' ' A' ' 8' ' ' GLN . 1.2 pp -136.69 -59.24 0.72 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.515 1.134 . . . . 0.0 109.268 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.574 ' N ' HD12 ' A' ' 7' ' ' LEU . 0.2 OUTLIER -144.89 155.45 43.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.116 . . . . 0.0 110.282 -179.963 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 9' ' ' MET . . . . . 0.475 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 0.0 OUTLIER -144.56 -49.43 0.27 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 110.995 179.973 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 49.42 -91.33 0.01 OUTLIER Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.505 1.128 . . . . 0.0 111.019 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 9' ' ' MET . . . -163.39 -55.55 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 0.762 . . . . 0.0 109.285 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 65.8 p -65.09 -46.88 79.28 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.508 1.13 . . . . 0.0 110.409 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.475 ' HB3' ' O ' ' A' ' 9' ' ' MET . . . -42.79 -40.73 2.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.342 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 1.073 ' O ' HG12 ' A' ' 17' ' ' VAL . 41.1 mt -46.4 -54.02 2.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.453 ' O ' ' HB3' ' A' ' 18' ' ' LYS . 4.3 tmtt? -44.21 -42.9 6.84 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.541 1.15 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' GLN . . . . . 0.419 ' CG ' ' N ' ' A' ' 17' ' ' VAL . 0.6 OUTLIER -55.61 -43.67 76.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.532 1.145 . . . . 0.0 110.261 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 1.073 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.5 p -54.06 -33.9 25.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 0.0 109.249 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.453 ' HB3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -65.16 -37.26 86.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.583 1.177 . . . . 0.0 109.239 -179.916 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 19' ' ' LYS . . . . . 0.505 ' O ' ' HG3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -66.07 -17.08 64.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 0.0 109.299 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.928 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -96.3 -15.88 21.67 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 109.289 -179.954 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -63.22 -19.17 64.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.092 . . . . 0.0 110.921 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.533 ' HD3' ' N ' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -67.31 -5.71 15.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.312 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.533 ' N ' ' HD3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -118.16 -28.13 5.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.33 179.983 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 24' ' ' TRP . . . . . 0.817 ' CD2' HD11 ' A' ' 20' ' ' LEU . 29.4 m0 -86.24 154.0 21.6 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -161.38 -78.16 0.03 OUTLIER Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.457 1.098 . . . . 0.0 110.985 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 26' ' ' TRP . . . . . 0.444 ' C ' ' CD1' ' A' ' 26' ' ' TRP . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 N-CA-C 108.035 -1.098 . . . . 0.0 108.035 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 12.5 mtmm . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.33 -0.618 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 4.8 m -45.62 124.1 4.8 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.506 1.129 . . . . 0.0 110.007 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 36.7 t -80.28 -67.41 0.77 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.537 1.148 . . . . 0.0 110.0 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -170.94 -59.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.566 1.166 . . . . 0.0 109.291 -179.953 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 99.3 m-85 46.82 76.25 0.11 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.576 1.173 . . . . 0.0 110.966 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 6.6 m -167.31 -41.82 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.967 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.675 HD23 ' O ' ' A' ' 7' ' ' LEU . 0.2 OUTLIER -56.79 105.03 0.18 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.158 . . . . 0.0 109.269 -179.97 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 14.9 mt-30 -117.72 123.2 45.48 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.431 1.082 . . . . 0.0 110.339 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -150.33 -45.45 0.13 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.1 . . . . 0.0 110.966 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.47 ' O ' ' HB2' ' A' ' 11' ' ' ALA . . . -54.73 -102.2 0.01 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.482 1.114 . . . . 0.0 110.945 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.492 ' HA ' ' CD1' ' A' ' 14' ' ' ILE . . . 177.39 -77.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 0.752 . . . . 0.0 109.25 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.552 ' HA ' ' CD ' ' A' ' 15' ' ' LYS . 67.6 p -38.45 -53.95 1.51 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.135 . . . . 0.0 110.415 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.424 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -38.89 -38.37 0.43 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 109.345 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 1.135 ' O ' HG12 ' A' ' 17' ' ' VAL . 69.0 mt -41.28 -60.47 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 109.274 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.552 ' CD ' ' HA ' ' A' ' 12' ' ' THR . 0.0 OUTLIER -52.9 -39.23 62.58 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 -179.962 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 16' ' ' GLN . . . . . 0.443 ' O ' ' HD2' ' A' ' 19' ' ' LYS . 0.2 OUTLIER -56.41 -40.23 74.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 110.318 179.961 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 1.135 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.3 p -56.83 -33.37 41.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.097 . . . . 0.0 109.363 179.934 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.459 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -65.09 -34.81 79.31 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.465 1.103 . . . . 0.0 109.371 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 19' ' ' LYS . . . . . 0.459 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -67.41 -18.54 65.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.446 1.092 . . . . 0.0 109.278 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.954 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.79 -17.01 29.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.263 -179.938 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.404 ' CE1' ' HE3' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -70.43 -16.6 62.96 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.547 1.154 . . . . 0.0 110.982 -179.97 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.579 ' HE2' ' CG ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -44.93 -41.4 7.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.095 . . . . 0.0 109.276 179.98 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.579 ' CG ' ' HE2' ' A' ' 22' ' ' LYS . 0.1 OUTLIER -81.67 -48.54 11.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 109.266 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 24' ' ' TRP . . . . . 0.872 ' CE2' HD11 ' A' ' 20' ' ' LEU . 50.7 m0 -54.08 157.24 2.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 107.993 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 177.04 98.26 0.11 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.461 1.101 . . . . 0.0 110.98 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 21.2 m0 . . . . . 0 C--N 1.325 -0.495 0 N-CA-C 107.972 -1.122 . . . . 0.0 107.972 179.976 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 10.4 m -78.83 79.45 5.23 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 110.059 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -101.24 136.96 40.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.152 . . . . 0.0 110.003 -179.931 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -107.61 157.58 17.94 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 6.7 m-85 -124.89 83.96 2.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.573 1.171 . . . . 0.0 111.035 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 3.7 t -177.78 171.98 1.76 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.586 1.179 . . . . 0.0 109.897 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 44.4 mt -83.16 -62.96 1.45 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.099 . . . . 0.0 109.277 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 21.6 pt20 -158.23 155.75 29.52 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.389 1.055 . . . . 0.0 110.278 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -157.71 -52.33 0.07 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 110.969 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.556 ' O ' ' HB2' ' A' ' 11' ' ' ALA . . . -76.56 -97.67 0.17 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.484 1.115 . . . . 0.0 110.999 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.636 ' HA ' HD12 ' A' ' 14' ' ' ILE . . . 171.9 -47.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 0.781 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 61.0 m -67.93 -49.97 58.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.494 1.121 . . . . 0.0 110.442 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.46 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -42.52 -44.88 4.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.283 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.636 HD12 ' HA ' ' A' ' 11' ' ' ALA . 64.9 mt -41.13 -46.34 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.349 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.827 ' O ' ' HG3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -61.69 -44.99 95.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 109.319 179.962 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 16' ' ' GLN . . . . . 0.469 ' CG ' ' HE3' ' A' ' 19' ' ' LYS . 33.4 mt-30 -53.35 -19.08 3.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.244 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.601 HG23 ' O ' ' A' ' 14' ' ' ILE . 60.6 t -49.36 -49.79 17.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.49 1.119 . . . . 0.0 109.269 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.827 ' HG3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -65.93 -29.76 70.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 109.347 179.912 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 19' ' ' LYS . . . . . 0.487 ' O ' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -64.35 -22.95 67.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.611 1.194 . . . . 0.0 109.26 -179.953 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.888 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -90.92 -17.09 27.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.128 . . . . 0.0 109.324 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.412 ' C ' ' N ' ' A' ' 23' ' ' LYS . 1.9 m-85 -80.9 -18.85 45.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.103 . . . . 0.0 110.962 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.487 ' CE ' ' O ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -47.17 -25.35 0.88 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.312 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.412 ' HD2' ' CD1' ' A' ' 24' ' ' TRP . 0.0 OUTLIER -97.85 -34.06 11.01 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.134 . . . . 0.0 109.259 -179.978 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 24' ' ' TRP . . . . . 0.692 ' CE2' HD11 ' A' ' 20' ' ' LEU . 36.6 m0 -65.5 102.0 0.66 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 108.048 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -64.7 173.33 17.41 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.57 1.169 . . . . 0.0 110.989 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 4.5 t90 . . . . . 0 C--N 1.325 -0.459 0 N-CA-C 108.005 -1.109 . . . . 0.0 108.005 179.963 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 10.3 mttt . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 7.1 m 49.0 91.2 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 110.036 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -140.28 91.41 2.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.0 109.966 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.502 ' CB ' ' O ' ' A' ' 8' ' ' GLN . . . -73.57 160.44 31.64 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.566 1.166 . . . . 0.0 109.332 179.943 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.495 ' O ' ' CB ' ' A' ' 6' ' ' SER . 51.2 m-85 -115.3 -19.27 10.82 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.458 1.099 . . . . 0.0 110.979 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.495 ' CB ' ' O ' ' A' ' 5' ' ' TYR . 0.7 OUTLIER 159.69 -27.16 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.092 . . . . 0.0 109.985 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -71.74 -39.04 70.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.551 1.157 . . . . 0.0 109.338 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.553 ' CG ' HD13 ' A' ' 14' ' ' ILE . 0.0 OUTLIER -106.09 117.83 35.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 110.318 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 9' ' ' MET . . . . . 0.433 ' CG ' ' O ' ' A' ' 8' ' ' GLN . 6.6 mtm -164.62 -50.12 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 110.979 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -41.73 -92.22 0.01 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.558 1.161 . . . . 0.0 111.005 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -178.23 -56.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.766 . . . . 0.0 109.304 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.41 ' O ' ' N ' ' A' ' 15' ' ' LYS . 47.8 p -58.57 -49.15 78.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 110.445 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -40.67 -48.03 2.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.553 1.158 . . . . 0.0 109.316 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.609 ' O ' HG23 ' A' ' 17' ' ' VAL . 22.4 mm -40.46 -44.89 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 109.302 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.799 ' O ' ' HG3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -60.77 -47.67 85.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.336 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 16' ' ' GLN . . . . . 0.451 ' N ' ' O ' ' A' ' 13' ' ' ALA . 5.9 mp0 -51.47 -19.57 1.47 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 110.311 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.609 HG23 ' O ' ' A' ' 14' ' ' ILE . 63.1 t -48.87 -50.84 13.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.799 ' HG3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -65.53 -29.49 70.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.285 -179.963 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 19' ' ' LYS . . . . . 0.455 ' N ' ' HD3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -65.32 -23.28 66.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.238 -179.943 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.946 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -91.04 -14.69 30.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.15 . . . . 0.0 109.277 -179.957 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 1.7 m-85 -83.42 -18.29 39.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 111.017 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.432 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -53.91 -19.83 5.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.559 1.162 . . . . 0.0 109.295 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.495 ' CG ' ' O ' ' A' ' 20' ' ' LEU . 0.0 OUTLIER -92.88 -37.2 12.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.59 1.181 . . . . 0.0 109.304 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 24' ' ' TRP . . . . . 0.892 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 24.4 m0 -67.09 165.78 15.18 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 133.15 -96.35 0.3 Allowed Glycine 0 CA--C 1.532 1.1 0 O-C-N 124.493 1.121 . . . . 0.0 110.972 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 N-CA-C 108.034 -1.099 . . . . 0.0 108.034 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 2.7 tmtp? . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.241 -0.652 . . . . 0.0 109.241 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 7.4 t -84.24 -57.43 3.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.444 1.09 . . . . 0.0 109.983 -179.959 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.566 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 4.9 t -160.81 -70.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.97 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.566 ' HB2' ' O ' ' A' ' 3' ' ' SER . . . 172.08 122.56 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.512 1.133 . . . . 0.0 109.262 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 4.4 m-85 -129.82 73.76 1.55 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.529 1.143 . . . . 0.0 111.039 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 19.5 t -94.9 150.6 20.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.965 -179.942 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -93.06 -40.94 10.24 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.59 1.181 . . . . 0.0 109.376 179.935 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.609 ' NE2' HG22 ' A' ' 17' ' ' VAL . 0.2 OUTLIER 65.32 121.36 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.432 1.083 . . . . 0.0 110.299 179.972 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 4.7 mtp -161.01 -54.2 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.478 1.112 . . . . 0.0 110.954 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.664 ' O ' ' HB2' ' A' ' 11' ' ' ALA . . . -37.8 -83.08 0.01 OUTLIER Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.447 1.092 . . . . 0.0 110.956 -179.931 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.664 ' HB2' ' O ' ' A' ' 10' ' ' GLY . . . 163.6 -41.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 0.755 . . . . 0.0 109.308 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 33.0 m -71.07 -49.22 46.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.445 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.463 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -42.36 -45.53 4.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.275 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.59 ' O ' HG23 ' A' ' 17' ' ' VAL . 1.9 mp -41.06 -46.31 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.304 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.82 ' O ' ' HG3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -61.66 -45.22 94.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 -179.941 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 16' ' ' GLN . . . . . 0.477 ' CG ' ' HE2' ' A' ' 19' ' ' LYS . 24.1 mt-30 -53.17 -18.95 2.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.43 1.081 . . . . 0.0 110.303 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.609 HG22 ' NE2' ' A' ' 8' ' ' GLN . 57.9 t -49.34 -50.04 16.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.329 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.82 ' HG3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -65.82 -29.54 70.03 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.486 1.116 . . . . 0.0 109.288 179.974 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 19' ' ' LYS . . . . . 0.477 ' HE2' ' CG ' ' A' ' 16' ' ' GLN . 0.0 OUTLIER -64.72 -23.18 67.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.409 1.068 . . . . 0.0 109.353 179.978 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.931 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -91.49 -15.31 28.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 0.0 109.277 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -79.41 -19.08 50.9 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.483 1.114 . . . . 0.0 110.922 -179.911 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.442 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -53.03 -20.44 3.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.296 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.497 ' HD2' ' CD1' ' A' ' 24' ' ' TRP . 0.0 OUTLIER -95.11 -34.81 12.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 109.287 179.98 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 24' ' ' TRP . . . . . 0.683 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 40.9 m0 -68.27 -61.58 1.78 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.528 1.143 . . . . 0.0 108.033 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 83.62 -174.58 51.82 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.508 1.13 . . . . 0.0 110.999 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 14.4 t90 . . . . . 0 C--N 1.325 -0.483 0 N-CA-C 108.041 -1.096 . . . . 0.0 108.041 -179.986 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.417 ' O ' ' N ' ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 33.4 m -40.3 -45.92 2.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 0.0 110.407 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.435 ' HB1' ' OE1' ' A' ' 16' ' ' GLN . . . -43.49 -44.34 5.91 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 0.0 109.332 179.928 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.417 ' N ' ' O ' ' A' ' 11' ' ' ALA . 79.7 mt -42.88 -51.08 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 0.0 109.314 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.417 ' HG2' ' NZ ' ' A' ' 18' ' ' LYS . 1.9 tmtt? -53.17 -41.06 64.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.232 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . 0.435 ' OE1' ' HB1' ' A' ' 13' ' ' ALA . 1.8 pt20 -54.22 -37.34 64.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.442 1.089 . . . . 0.0 110.307 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.428 ' N ' ' HG2' ' A' ' 16' ' ' GLN . 56.5 t -51.86 -40.23 27.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.519 1.137 . . . . 0.0 109.324 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.451 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -62.74 -36.78 84.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.15 . . . . 0.0 109.254 -179.957 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . 0.499 ' O ' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -64.12 -22.49 66.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.871 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.9 -17.92 27.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.414 ' C ' ' N ' ' A' ' 23' ' ' LYS . 0.6 OUTLIER -80.53 -18.78 47.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 111.037 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.499 ' CE ' ' O ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -46.89 -25.58 0.8 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.092 . . . . 0.0 109.329 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.471 ' HD2' ' CD1' ' A' ' 24' ' ' TRP . 0.7 OUTLIER -97.27 -33.2 11.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.525 1.141 . . . . 0.0 109.287 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' TRP . . . . . 0.789 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 37.8 m0 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 107.961 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . 0.4 ' O ' ' C ' ' A' ' 13' ' ' ALA . 28.4 m -55.24 -46.39 76.01 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.503 1.127 . . . . 0.0 110.436 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -40.47 -52.48 2.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.122 . . . . 0.0 109.315 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 2.6 mp -43.3 -50.35 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.285 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.423 ' CD ' ' HE3' ' A' ' 18' ' ' LYS . 0.2 OUTLIER -54.07 -40.66 67.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.334 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 13' ' ' ALA . 0.3 OUTLIER -54.35 -36.22 63.59 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.446 1.091 . . . . 0.0 110.303 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.421 ' N ' ' HG2' ' A' ' 16' ' ' GLN . 59.2 t -51.79 -40.84 28.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.541 1.15 . . . . 0.0 109.266 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.444 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -62.83 -36.43 83.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.297 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . 0.501 ' O ' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -64.07 -22.45 66.94 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.151 . . . . 0.0 109.325 -179.965 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.883 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -90.01 -17.99 26.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.42 1.075 . . . . 0.0 109.267 179.977 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.422 ' O ' ' N ' ' A' ' 24' ' ' TRP . 0.7 OUTLIER -80.5 -18.77 47.53 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.545 1.153 . . . . 0.0 110.998 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.501 ' CE ' ' O ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -46.87 -25.63 0.81 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 109.326 179.925 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.467 ' HD2' ' CD1' ' A' ' 24' ' ' TRP . 0.1 OUTLIER -97.69 -32.26 11.85 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.622 1.201 . . . . 0.0 109.298 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' TRP . . . . . 0.784 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 39.9 m0 . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.531 1.145 . . . . 0.0 107.988 -179.941 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.416 ' O ' ' N ' ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . 0.437 ' O ' ' N ' ' A' ' 15' ' ' LYS . 75.6 p -38.68 -50.87 1.66 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 110.428 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.444 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -39.93 -43.03 1.44 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 109.257 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.526 ' O ' HG23 ' A' ' 17' ' ' VAL . 49.0 mt -43.55 -47.61 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.51 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -59.23 -40.94 87.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.31 -180.0 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . 0.444 ' N ' ' O ' ' A' ' 13' ' ' ALA . 67.4 mt-30 -54.92 -26.94 39.46 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.547 1.154 . . . . 0.0 110.308 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.526 HG23 ' O ' ' A' ' 14' ' ' ILE . 58.8 t -51.3 -43.6 29.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.31 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.451 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -62.95 -34.78 78.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.25 -179.957 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . 0.451 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -65.07 -23.37 67.15 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.544 1.152 . . . . 0.0 109.236 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.931 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -90.25 -15.19 31.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.332 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -80.09 -18.84 48.88 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.145 . . . . 0.0 111.017 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.438 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -54.02 -19.83 5.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.302 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.466 ' CG ' ' O ' ' A' ' 20' ' ' LEU . 0.0 OUTLIER -96.41 -34.76 11.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 0.0 109.232 -179.953 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' TRP . . . . . 0.662 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 47.1 m0 . . . . . 0 C--N 1.325 -0.483 0 N-CA-C 107.959 -1.126 . . . . 0.0 107.959 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.618 ' HA ' HD12 ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 63.1 m -62.18 -47.19 85.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.453 1.096 . . . . 0.0 110.364 -179.944 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.414 ' O ' ' HB2' ' A' ' 16' ' ' GLN . . . -41.1 -48.95 3.42 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.325 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.618 HD12 ' HA ' ' A' ' 11' ' ' ALA . 21.3 mt -41.97 -49.63 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 109.347 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.6 -51.4 6.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.445 1.09 . . . . 0.0 109.294 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . 0.415 ' O ' ' HD2' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -53.54 -42.71 67.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 110.32 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.468 ' HB ' ' O ' ' A' ' 14' ' ' ILE . 58.6 t -53.17 -38.0 29.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.442 1.089 . . . . 0.0 109.23 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.452 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -62.72 -36.73 83.93 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.512 1.133 . . . . 0.0 109.327 -179.94 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . 0.452 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -64.56 -22.86 67.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.102 . . . . 0.0 109.276 179.989 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.906 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -90.74 -16.27 28.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.938 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.41 ' C ' ' N ' ' A' ' 23' ' ' LYS . 0.3 OUTLIER -75.55 -17.66 60.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 110.995 -179.997 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.469 ' CE ' ' HG2' ' A' ' 23' ' ' LYS . 0.2 OUTLIER -45.67 -26.09 0.57 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.438 1.086 . . . . 0.0 109.228 -179.935 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.469 ' HG2' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -95.41 -38.0 10.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 179.965 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' TRP . . . . . 0.723 ' CE2' HD11 ' A' ' 20' ' ' LEU . 34.3 m0 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 108.034 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.577 ' HA ' HD12 ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.345 -0.613 . . . . 0.0 109.345 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . 0.409 ' O ' ' C ' ' A' ' 13' ' ' ALA . 82.1 p -39.85 -48.58 2.3 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.469 1.106 . . . . 0.0 110.385 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.409 ' C ' ' O ' ' A' ' 12' ' ' THR . . . -39.99 -47.26 2.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.403 1.064 . . . . 0.0 109.255 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 1.066 ' O ' HG12 ' A' ' 17' ' ' VAL . 27.6 mt -45.72 -53.99 1.9 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 109.246 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.489 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.1 OUTLIER -44.47 -43.75 8.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -179.96 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . 0.422 ' O ' ' HD2' ' A' ' 19' ' ' LYS . 47.6 mt-30 -56.1 -42.14 76.31 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.495 1.122 . . . . 0.0 110.311 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 1.066 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.1 p -54.08 -34.1 25.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.454 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -64.47 -37.37 87.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.155 . . . . 0.0 109.357 179.957 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . 0.454 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -67.3 -17.78 64.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.107 . . . . 0.0 109.318 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.942 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.85 -16.9 29.11 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.577 1.173 . . . . 0.0 109.297 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.42 ' C ' ' N ' ' A' ' 23' ' ' LYS . 0.2 OUTLIER -70.52 -17.68 62.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 111.012 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.47 ' CE ' ' HG2' ' A' ' 23' ' ' LYS . 0.3 OUTLIER -45.61 -26.35 0.59 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.113 . . . . 0.0 109.259 179.976 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.47 ' HG2' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -98.64 -36.48 9.86 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.465 1.103 . . . . 0.0 109.258 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' TRP . . . . . 0.931 ' CE2' HD11 ' A' ' 20' ' ' LEU . 36.5 m0 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.509 1.131 . . . . 0.0 108.046 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 109.356 -0.609 . . . . 0.0 109.356 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . 0.421 ' O ' ' N ' ' A' ' 15' ' ' LYS . 0.7 OUTLIER -39.32 -49.92 1.99 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.56 1.162 . . . . 0.0 110.406 179.908 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.423 ' O ' ' HB2' ' A' ' 16' ' ' GLN . . . -39.44 -40.84 0.88 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.147 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 1.124 ' O ' HG12 ' A' ' 17' ' ' VAL . 82.9 mt -46.98 -52.49 4.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.569 1.168 . . . . 0.0 109.326 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.48 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -47.52 -41.74 21.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 109.269 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . 0.434 ' N ' ' HD2' ' A' ' 15' ' ' LYS . 34.7 mt-30 -55.56 -43.68 76.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 110.315 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 1.124 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.4 p -55.25 -33.44 30.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.574 1.171 . . . . 0.0 109.257 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.462 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -64.76 -36.38 84.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . 0.462 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -67.65 -17.84 64.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 109.319 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.953 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.55 -16.28 31.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.569 1.168 . . . . 0.0 109.264 -179.95 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -72.19 -19.28 61.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 110.932 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.424 ' HD2' ' O ' ' A' ' 19' ' ' LYS . 0.1 OUTLIER -54.63 -19.68 6.56 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.53 1.144 . . . . 0.0 109.253 -179.932 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.46 ' HE3' ' CD1' ' A' ' 20' ' ' LEU . 0.5 OUTLIER -99.98 -27.88 13.36 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.449 1.093 . . . . 0.0 109.264 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' TRP . . . . . 0.551 ' CE2' HD11 ' A' ' 20' ' ' LEU . 44.1 m0 . . . . . 0 C--N 1.325 -0.484 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.541 ' HA ' HD12 ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 64.4 p -59.86 -45.36 92.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 0.0 110.349 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.425 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -42.69 -47.98 5.45 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.442 1.089 . . . . 0.0 109.266 -179.918 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.541 HD12 ' HA ' ' A' ' 11' ' ' ALA . 33.6 mt -41.83 -50.06 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.442 1.089 . . . . 0.0 109.312 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.424 ' HG2' ' CE ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -48.53 -45.29 37.17 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 -179.974 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . 0.425 ' N ' ' O ' ' A' ' 13' ' ' ALA . 54.1 mt-30 -54.18 -40.73 67.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.437 1.085 . . . . 0.0 110.359 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.435 ' HB ' ' O ' ' A' ' 14' ' ' ILE . 61.2 t -52.96 -38.07 27.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.442 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -64.56 -35.87 82.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.4 1.062 . . . . 0.0 109.325 179.942 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . 0.55 ' O ' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -66.19 -17.96 65.05 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.485 1.116 . . . . 0.0 109.334 179.946 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.994 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -95.63 -14.61 23.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 109.316 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -87.25 -19.19 28.68 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 111.01 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.55 ' CE ' ' O ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -65.54 -11.34 42.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.51 ' HG2' ' HZ3' ' A' ' 22' ' ' LYS . 1.2 ptpp? -116.42 7.05 13.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.429 1.081 . . . . 0.0 109.283 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' TRP . . . . . 0.724 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 22.9 m0 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 0.0 108.069 179.937 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.354 -0.61 . . . . 0.0 109.354 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -40.52 -48.28 2.79 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.479 1.112 . . . . 0.0 110.42 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -39.96 -46.33 2.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 1.053 ' O ' HG12 ' A' ' 17' ' ' VAL . 96.0 mt -45.96 -53.46 2.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.106 . . . . 0.0 109.316 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.503 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -43.63 -43.74 5.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 -179.939 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . 0.43 ' HG2' ' N ' ' A' ' 17' ' ' VAL . 1.0 OUTLIER -56.11 -42.36 76.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.272 179.977 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 1.053 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.2 p -53.96 -34.14 25.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.568 1.167 . . . . 0.0 109.295 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.446 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -64.59 -37.33 87.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.269 -179.95 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . 0.446 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -67.37 -17.7 64.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.427 1.079 . . . . 0.0 109.315 179.967 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.944 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.69 -16.95 29.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.409 1.068 . . . . 0.0 109.286 179.971 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.418 ' C ' ' N ' ' A' ' 23' ' ' LYS . 0.2 OUTLIER -70.69 -17.71 62.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 111.011 -179.975 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.464 ' CE ' ' HG2' ' A' ' 23' ' ' LYS . 0.3 OUTLIER -45.59 -26.32 0.58 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 179.943 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.464 ' HG2' ' CE ' ' A' ' 22' ' ' LYS . 0.1 OUTLIER -98.43 -36.65 9.89 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.122 . . . . 0.0 109.262 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' TRP . . . . . 0.917 ' CE2' HD11 ' A' ' 20' ' ' LEU . 36.6 m0 . . . . . 0 C--N 1.325 -0.495 0 N-CA-C 107.965 -1.124 . . . . 0.0 107.965 -179.921 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.581 ' HA ' HD12 ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . 0.412 ' O ' ' C ' ' A' ' 13' ' ' ALA . 0.6 OUTLIER -39.21 -48.49 1.78 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.13 . . . . 0.0 110.44 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.412 ' C ' ' O ' ' A' ' 12' ' ' THR . . . -39.78 -41.93 1.19 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.534 1.146 . . . . 0.0 109.352 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 1.074 ' O ' HG12 ' A' ' 17' ' ' VAL . 23.1 mt -46.79 -53.84 2.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.406 1.066 . . . . 0.0 109.334 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.458 ' O ' ' HB3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -45.01 -42.16 8.08 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . 0.427 ' HG2' ' N ' ' A' ' 17' ' ' VAL . 0.7 OUTLIER -55.59 -43.64 76.21 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.451 1.094 . . . . 0.0 110.283 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 1.074 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.6 p -54.87 -33.66 28.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.484 1.115 . . . . 0.0 109.349 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.458 ' HB3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -64.8 -36.51 84.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.332 179.925 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . 0.454 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -67.71 -17.76 64.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.473 1.108 . . . . 0.0 109.279 179.994 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.952 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.47 -16.38 30.96 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.397 1.061 . . . . 0.0 109.32 -179.959 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -72.03 -19.09 61.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.137 . . . . 0.0 111.022 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.441 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -54.82 -19.62 6.85 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.551 1.157 . . . . 0.0 109.289 179.964 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.461 ' HE3' ' CD1' ' A' ' 20' ' ' LEU . 0.4 OUTLIER -100.06 -24.02 14.72 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 109.305 -179.945 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' TRP . . . . . 0.563 ' CE2' HD11 ' A' ' 20' ' ' LEU . 45.2 m0 . . . . . 0 C--N 1.324 -0.536 0 O-C-N 124.485 1.116 . . . . 0.0 108.048 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.467 ' HA ' HD12 ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . 0.406 ' H ' HG23 ' A' ' 12' ' ' THR . 24.7 p -66.18 -45.56 80.42 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.427 1.08 . . . . 0.0 110.379 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.46 ' O ' ' HB2' ' A' ' 16' ' ' GLN . . . -43.21 -42.88 4.44 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.542 1.151 . . . . 0.0 109.263 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 1.112 ' O ' HG12 ' A' ' 17' ' ' VAL . 56.7 mt -46.52 -52.53 3.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 109.347 -179.935 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.485 ' CD ' ' N ' ' A' ' 16' ' ' GLN . 0.0 OUTLIER -45.74 -43.08 12.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.565 1.165 . . . . 0.0 109.349 179.936 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . 0.485 ' N ' ' CD ' ' A' ' 15' ' ' LYS . 13.2 mm-40 -55.83 -43.18 76.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.275 179.935 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 1.112 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.1 p -54.41 -33.84 27.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 0.0 109.361 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.47 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -64.51 -37.06 86.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.331 179.937 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . 0.47 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -67.45 -17.75 64.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.555 1.16 . . . . 0.0 109.272 -179.951 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.93 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.6 -16.9 29.55 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 179.942 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.428 ' O ' ' N ' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -71.26 -17.66 62.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 110.982 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.479 ' CE ' ' HG2' ' A' ' 23' ' ' LYS . 0.3 OUTLIER -45.75 -26.26 0.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.283 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.566 ' HD2' ' CD1' ' A' ' 24' ' ' TRP . 0.0 OUTLIER -97.34 -33.73 11.32 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.434 1.084 . . . . 0.0 109.309 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' TRP . . . . . 0.639 ' CE2' HD11 ' A' ' 20' ' ' LEU . 37.4 m0 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 108.027 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.695 ' HA ' HD13 ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 3.3 m -72.86 -48.76 34.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 110.432 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.439 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -43.17 -42.61 4.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.127 . . . . 0.0 109.319 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 1.08 ' O ' HG12 ' A' ' 17' ' ' VAL . 1.8 mp -41.95 -54.01 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.263 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.455 ' O ' ' HB3' ' A' ' 18' ' ' LYS . 1.8 tmtt? -45.05 -42.65 8.73 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.5 1.125 . . . . 0.0 109.285 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . 0.439 ' N ' ' O ' ' A' ' 13' ' ' ALA . 2.3 pt20 -55.42 -43.82 75.65 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.543 1.152 . . . . 0.0 110.316 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 1.08 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.4 p -54.3 -33.94 26.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 109.234 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.455 ' HB3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -64.8 -37.03 86.24 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.489 1.118 . . . . 0.0 109.232 -179.916 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . 0.442 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -66.94 -17.96 65.16 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 109.227 -179.916 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.994 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.87 -17.79 27.39 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.463 1.102 . . . . 0.0 109.345 179.958 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.409 ' CE1' ' HE3' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -68.72 -16.82 63.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 111.014 179.982 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.56 ' HE2' ' CG ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -44.81 -41.62 7.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.536 1.147 . . . . 0.0 109.31 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.56 ' CG ' ' HE2' ' A' ' 22' ' ' LYS . 5.8 pttt -81.62 -47.32 13.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.308 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' TRP . . . . . 0.902 ' CE2' HD11 ' A' ' 20' ' ' LEU . 51.6 m0 . . . . . 0 C--N 1.325 -0.471 0 N-CA-C 108.007 -1.108 . . . . 0.0 108.007 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.74 ' HA ' HD13 ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.355 -0.609 . . . . 0.0 109.355 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 55.0 p -75.8 -45.88 33.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.152 . . . . 0.0 110.438 179.925 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -51.4 -36.07 41.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.233 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.74 HD13 ' HA ' ' A' ' 11' ' ' ALA . 1.5 mp -45.44 -46.58 4.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.364 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.512 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -59.5 -40.95 88.7 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.108 . . . . 0.0 109.338 179.951 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . 0.407 ' N ' ' HD2' ' A' ' 15' ' ' LYS . 65.7 mt-30 -55.17 -26.44 38.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.556 1.16 . . . . 0.0 110.286 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.535 HG23 ' O ' ' A' ' 14' ' ' ILE . 58.6 t -51.44 -43.33 30.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 109.265 -179.939 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.433 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -65.55 -33.23 75.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.317 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . 0.565 ' O ' ' HG3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -65.42 -17.44 64.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 109.244 -179.96 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.919 HD11 ' CE2' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -97.72 -15.67 20.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.285 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.409 ' HB2' ' HA ' ' A' ' 18' ' ' LYS . 1.2 m-85 -79.8 -21.55 44.16 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.464 1.102 . . . . 0.0 111.007 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.565 ' HG3' ' O ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -57.02 -16.57 7.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.156 . . . . 0.0 109.283 179.998 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.445 ' N ' ' HD3' ' A' ' 22' ' ' LYS . 1.3 ptpp? -105.64 -20.75 13.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 109.337 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' TRP . . . . . 0.919 ' CE2' HD11 ' A' ' 20' ' ' LEU . 37.6 m0 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 108.006 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.36 -0.607 . . . . 0.0 109.36 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . 0.411 ' O ' ' C ' ' A' ' 13' ' ' ALA . 76.1 p -39.46 -50.08 2.11 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 0.0 110.357 179.945 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.411 ' C ' ' O ' ' A' ' 12' ' ' THR . . . -39.85 -40.21 0.94 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 1.111 ' O ' HG12 ' A' ' 17' ' ' VAL . 66.5 mt -47.01 -52.96 3.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 109.319 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.484 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -47.16 -41.55 18.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.472 1.108 . . . . 0.0 109.27 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . 0.447 ' N ' ' HD2' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -55.03 -44.63 74.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 0.0 110.309 179.955 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 1.111 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.5 p -55.27 -33.63 31.3 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.547 0 O-C-N 124.581 1.175 . . . . 0.0 109.289 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.47 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -64.79 -36.03 82.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.561 1.163 . . . . 0.0 109.305 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . 0.47 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -65.06 -20.44 66.48 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 0.0 109.349 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.937 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -91.11 -17.48 26.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.113 . . . . 0.0 109.27 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -71.16 -15.81 62.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.103 . . . . 0.0 111.015 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.556 ' HE2' ' CG ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -44.33 -41.33 5.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.981 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.556 ' CG ' ' HE2' ' A' ' 22' ' ' LYS . 6.0 ptmt -83.26 -55.49 4.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.288 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' TRP . . . . . 0.888 ' CE2' HD11 ' A' ' 20' ' ' LEU . 49.5 m0 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.584 1.178 . . . . 0.0 108.002 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.229 -0.656 . . . . 0.0 109.229 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . 0.407 ' O ' ' C ' ' A' ' 13' ' ' ALA . 69.7 p -60.9 -48.35 82.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.46 1.1 . . . . 0.0 110.351 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.408 ' O ' ' HB2' ' A' ' 16' ' ' GLN . . . -39.94 -46.85 2.12 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.503 1.127 . . . . 0.0 109.283 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 1.117 ' O ' HG12 ' A' ' 17' ' ' VAL . 96.1 mt -46.56 -53.24 2.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.414 1.071 . . . . 0.0 109.259 -179.94 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.486 ' CD ' ' N ' ' A' ' 16' ' ' GLN . 0.0 OUTLIER -46.68 -41.96 15.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.309 -179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . 0.486 ' N ' ' CD ' ' A' ' 15' ' ' LYS . 23.5 mt-30 -55.28 -44.54 75.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.095 . . . . 0.0 110.273 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 1.117 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.4 p -54.36 -33.66 26.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.461 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -65.34 -36.81 85.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 109.269 -179.964 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . 0.504 ' O ' ' HG3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -66.24 -17.06 64.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.309 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.947 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -96.39 -15.8 21.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.435 1.084 . . . . 0.0 109.242 -179.939 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -63.42 -19.02 64.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 111.021 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.532 ' HD3' ' N ' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -67.29 -5.74 15.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.152 . . . . 0.0 109.304 179.978 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.532 ' N ' ' HD3' ' A' ' 22' ' ' LYS . 0.3 OUTLIER -118.06 -28.2 5.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 0.0 109.349 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' TRP . . . . . 0.665 ' CD2' HD11 ' A' ' 20' ' ' LEU . 22.7 m0 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.554 1.158 . . . . 0.0 107.974 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.752 ' HA ' HD12 ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . 0.43 HG23 ' H ' ' A' ' 12' ' ' THR . 65.6 p -42.27 -48.12 4.9 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.507 1.13 . . . . 0.0 110.4 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.431 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -40.13 -49.43 2.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 0.0 109.283 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 1.056 ' O ' HG12 ' A' ' 17' ' ' VAL . 12.0 mt -41.65 -53.58 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.343 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.444 ' O ' ' HB3' ' A' ' 18' ' ' LYS . 6.3 tmtt? -43.61 -43.88 5.96 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.454 1.096 . . . . 0.0 109.364 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . 0.431 ' N ' ' O ' ' A' ' 13' ' ' ALA . 0.7 OUTLIER -55.92 -42.71 76.5 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 0.0 110.296 179.932 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 1.056 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.2 p -53.66 -34.11 23.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.281 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.447 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -65.08 -37.6 88.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.212 -179.912 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . 0.509 ' O ' ' HG3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -66.11 -17.01 64.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.956 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -96.38 -15.97 21.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -63.12 -19.17 64.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 111.063 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.527 ' HD3' ' N ' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -67.23 -5.78 15.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.082 . . . . 0.0 109.305 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.527 ' N ' ' HD3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -118.04 -28.22 5.93 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.493 1.121 . . . . 0.0 109.248 -179.973 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' TRP . . . . . 0.758 ' CD2' HD11 ' A' ' 20' ' ' LEU . 27.4 m0 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 107.999 -179.935 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 65.8 p -65.09 -46.88 79.28 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.508 1.13 . . . . 0.0 110.409 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -42.79 -40.73 2.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.342 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 1.073 ' O ' HG12 ' A' ' 17' ' ' VAL . 41.1 mt -46.4 -54.02 2.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.453 ' O ' ' HB3' ' A' ' 18' ' ' LYS . 4.3 tmtt? -44.21 -42.9 6.84 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.541 1.15 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . 0.419 ' CG ' ' N ' ' A' ' 17' ' ' VAL . 0.6 OUTLIER -55.61 -43.67 76.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.532 1.145 . . . . 0.0 110.261 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 1.073 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.5 p -54.06 -33.9 25.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 0.0 109.249 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.453 ' HB3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -65.16 -37.26 86.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.583 1.177 . . . . 0.0 109.239 -179.916 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . 0.505 ' O ' ' HG3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -66.07 -17.08 64.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 0.0 109.299 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.928 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -96.3 -15.88 21.67 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 109.289 -179.954 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -63.22 -19.17 64.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.092 . . . . 0.0 110.921 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.533 ' HD3' ' N ' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -67.31 -5.71 15.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.312 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.533 ' N ' ' HD3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -118.16 -28.13 5.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.33 179.983 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' TRP . . . . . 0.817 ' CD2' HD11 ' A' ' 20' ' ' LEU . 29.4 m0 . . . . . 0 C--N 1.325 -0.468 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.492 ' HA ' ' CD1' ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.25 -0.648 . . . . 0.0 109.25 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . 0.552 ' HA ' ' CD ' ' A' ' 15' ' ' LYS . 67.6 p -38.45 -53.95 1.51 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.135 . . . . 0.0 110.415 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.424 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -38.89 -38.37 0.43 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 109.345 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 1.135 ' O ' HG12 ' A' ' 17' ' ' VAL . 69.0 mt -41.28 -60.47 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 109.274 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.552 ' CD ' ' HA ' ' A' ' 12' ' ' THR . 0.0 OUTLIER -52.9 -39.23 62.58 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 -179.962 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . 0.443 ' O ' ' HD2' ' A' ' 19' ' ' LYS . 0.2 OUTLIER -56.41 -40.23 74.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 110.318 179.961 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 1.135 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.3 p -56.83 -33.37 41.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.097 . . . . 0.0 109.363 179.934 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.459 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -65.09 -34.81 79.31 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.465 1.103 . . . . 0.0 109.371 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . 0.459 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -67.41 -18.54 65.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.446 1.092 . . . . 0.0 109.278 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.954 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.79 -17.01 29.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.263 -179.938 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.404 ' CE1' ' HE3' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -70.43 -16.6 62.96 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.547 1.154 . . . . 0.0 110.982 -179.97 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.579 ' HE2' ' CG ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -44.93 -41.4 7.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.095 . . . . 0.0 109.276 179.98 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.579 ' CG ' ' HE2' ' A' ' 22' ' ' LYS . 0.1 OUTLIER -81.67 -48.54 11.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 109.266 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' TRP . . . . . 0.872 ' CE2' HD11 ' A' ' 20' ' ' LEU . 50.7 m0 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 107.993 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.636 ' HA ' HD12 ' A' ' 14' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 61.0 m -67.93 -49.97 58.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.494 1.121 . . . . 0.0 110.442 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.46 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -42.52 -44.88 4.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.283 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.636 HD12 ' HA ' ' A' ' 11' ' ' ALA . 64.9 mt -41.13 -46.34 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.349 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.827 ' O ' ' HG3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -61.69 -44.99 95.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 109.319 179.962 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . 0.469 ' CG ' ' HE3' ' A' ' 19' ' ' LYS . 33.4 mt-30 -53.35 -19.08 3.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.244 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.601 HG23 ' O ' ' A' ' 14' ' ' ILE . 60.6 t -49.36 -49.79 17.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.49 1.119 . . . . 0.0 109.269 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.827 ' HG3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -65.93 -29.76 70.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 109.347 179.912 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . 0.487 ' O ' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -64.35 -22.95 67.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.611 1.194 . . . . 0.0 109.26 -179.953 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.888 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -90.92 -17.09 27.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.128 . . . . 0.0 109.324 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.412 ' C ' ' N ' ' A' ' 23' ' ' LYS . 1.9 m-85 -80.9 -18.85 45.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.103 . . . . 0.0 110.962 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.487 ' CE ' ' O ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -47.17 -25.35 0.88 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.312 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.412 ' HD2' ' CD1' ' A' ' 24' ' ' TRP . 0.0 OUTLIER -97.85 -34.06 11.01 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.134 . . . . 0.0 109.259 -179.978 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' TRP . . . . . 0.692 ' CE2' HD11 ' A' ' 20' ' ' LEU . 36.6 m0 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 108.048 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . 0.41 ' O ' ' N ' ' A' ' 15' ' ' LYS . 47.8 p -58.57 -49.15 78.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 110.445 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -40.67 -48.03 2.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.553 1.158 . . . . 0.0 109.316 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.609 ' O ' HG23 ' A' ' 17' ' ' VAL . 22.4 mm -40.46 -44.89 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 109.302 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.799 ' O ' ' HG3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -60.77 -47.67 85.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.336 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . 0.451 ' N ' ' O ' ' A' ' 13' ' ' ALA . 5.9 mp0 -51.47 -19.57 1.47 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 110.311 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.609 HG23 ' O ' ' A' ' 14' ' ' ILE . 63.1 t -48.87 -50.84 13.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.799 ' HG3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -65.53 -29.49 70.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.285 -179.963 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . 0.455 ' N ' ' HD3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -65.32 -23.28 66.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.238 -179.943 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.946 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -91.04 -14.69 30.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.15 . . . . 0.0 109.277 -179.957 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 1.7 m-85 -83.42 -18.29 39.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 111.017 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.432 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -53.91 -19.83 5.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.559 1.162 . . . . 0.0 109.295 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.495 ' CG ' ' O ' ' A' ' 20' ' ' LEU . 0.0 OUTLIER -92.88 -37.2 12.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.59 1.181 . . . . 0.0 109.304 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' TRP . . . . . 0.892 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 24.4 m0 . . . . . 0 C--N 1.325 -0.467 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 33.0 m -71.07 -49.22 46.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.445 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.463 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -42.36 -45.53 4.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.275 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.59 ' O ' HG23 ' A' ' 17' ' ' VAL . 1.9 mp -41.06 -46.31 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.304 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.82 ' O ' ' HG3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -61.66 -45.22 94.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 -179.941 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . 0.477 ' CG ' ' HE2' ' A' ' 19' ' ' LYS . 24.1 mt-30 -53.17 -18.95 2.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.43 1.081 . . . . 0.0 110.303 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.59 HG23 ' O ' ' A' ' 14' ' ' ILE . 57.9 t -49.34 -50.04 16.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.329 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.82 ' HG3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -65.82 -29.54 70.03 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.486 1.116 . . . . 0.0 109.288 179.974 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . 0.477 ' HE2' ' CG ' ' A' ' 16' ' ' GLN . 0.0 OUTLIER -64.72 -23.18 67.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.409 1.068 . . . . 0.0 109.353 179.978 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.931 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -91.49 -15.31 28.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 0.0 109.277 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -79.41 -19.08 50.9 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.483 1.114 . . . . 0.0 110.922 -179.911 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.442 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -53.03 -20.44 3.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.296 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.497 ' HD2' ' CD1' ' A' ' 24' ' ' TRP . 0.0 OUTLIER -95.11 -34.81 12.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 109.287 179.98 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' TRP . . . . . 0.683 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 40.9 m0 . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.528 1.143 . . . . 0.0 108.033 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 22.7 t -141.32 -58.51 0.49 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.443 1.089 . . . . 0.0 109.97 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -175.06 157.54 2.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 0.0 109.968 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . 62.06 122.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.113 . . . . 0.0 109.33 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 9.1 m-85 -129.45 58.54 1.62 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.423 1.077 . . . . 0.0 110.979 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 64.7 m -76.13 145.18 40.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.462 1.101 . . . . 0.0 110.047 179.933 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 44.0 mt -66.27 -60.86 2.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 109.317 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER 72.19 -164.34 0.12 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.482 1.114 . . . . 0.0 110.313 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -175.38 -40.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.947 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -138.31 57.45 0.64 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.501 1.126 . . . . 0.0 111.015 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.417 ' O ' ' N ' ' A' ' 14' ' ' ILE . . . -167.91 -99.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 0.776 . . . . 0.0 109.335 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 33.4 m -40.3 -45.92 2.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 0.0 110.407 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.435 ' HB1' ' OE1' ' A' ' 16' ' ' GLN . . . -43.49 -44.34 5.91 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 0.0 109.332 179.928 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.417 ' N ' ' O ' ' A' ' 11' ' ' ALA . 79.7 mt -42.88 -51.08 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 0.0 109.314 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.417 ' HG2' ' NZ ' ' A' ' 18' ' ' LYS . 1.9 tmtt? -53.17 -41.06 64.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.232 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . 0.435 ' OE1' ' HB1' ' A' ' 13' ' ' ALA . 1.8 pt20 -54.22 -37.34 64.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.442 1.089 . . . . 0.0 110.307 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.428 ' N ' ' HG2' ' A' ' 16' ' ' GLN . 56.5 t -51.86 -40.23 27.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.519 1.137 . . . . 0.0 109.324 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.451 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -62.74 -36.78 84.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.15 . . . . 0.0 109.254 -179.957 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . 0.499 ' O ' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -64.12 -22.49 66.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.871 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.9 -17.92 27.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.414 ' C ' ' N ' ' A' ' 23' ' ' LYS . 0.6 OUTLIER -80.53 -18.78 47.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 111.037 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.499 ' CE ' ' O ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -46.89 -25.58 0.8 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.092 . . . . 0.0 109.329 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.471 ' HD2' ' CD1' ' A' ' 24' ' ' TRP . 0.7 OUTLIER -97.27 -33.2 11.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.525 1.141 . . . . 0.0 109.287 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' TRP . . . . . 0.789 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 37.8 m0 -65.67 119.04 10.44 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 107.961 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -161.61 103.07 0.22 Allowed Glycine 0 CA--C 1.529 0.922 0 O-C-N 124.49 1.119 . . . . 0.0 111.018 179.926 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 N-CA-C 107.976 -1.12 . . . . 0.0 107.976 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -166.83 161.15 15.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.02 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.411 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.4 OUTLIER -124.68 80.06 1.82 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 110.008 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.444 ' C ' ' CD2' ' A' ' 5' ' ' TYR . . . 179.92 136.92 0.11 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 109.317 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.533 ' O ' ' CB ' ' A' ' 6' ' ' SER . 97.8 m-85 -159.32 56.6 0.4 Allowed 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.445 1.09 . . . . 0.0 110.98 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.533 ' CB ' ' O ' ' A' ' 5' ' ' TYR . 1.9 m 87.65 -40.77 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 110.011 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.678 ' O ' HD23 ' A' ' 7' ' ' LEU . 0.2 OUTLIER -53.11 105.05 0.11 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.093 . . . . 0.0 109.295 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.408 ' HG3' ' N ' ' A' ' 9' ' ' MET . 11.3 pt20 -170.98 -40.48 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.511 1.132 . . . . 0.0 110.304 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . 0.463 ' HG2' ' N ' ' A' ' 10' ' ' GLY . 0.0 OUTLIER -107.51 -23.97 11.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 110.999 -179.969 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.463 ' N ' ' HG2' ' A' ' 9' ' ' MET . . . -63.71 -140.16 0.02 OUTLIER Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.509 1.131 . . . . 0.0 110.966 -179.946 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -165.04 -62.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 0.749 . . . . 0.0 109.256 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.4 ' O ' ' C ' ' A' ' 13' ' ' ALA . 28.4 m -55.24 -46.39 76.01 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.503 1.127 . . . . 0.0 110.436 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -40.47 -52.48 2.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.122 . . . . 0.0 109.315 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 2.6 mp -43.3 -50.35 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.285 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.423 ' CD ' ' HE3' ' A' ' 18' ' ' LYS . 0.2 OUTLIER -54.07 -40.66 67.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.334 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 13' ' ' ALA . 0.3 OUTLIER -54.35 -36.22 63.59 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.446 1.091 . . . . 0.0 110.303 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.507 ' CG2' ' CD1' ' A' ' 7' ' ' LEU . 59.2 t -51.79 -40.84 28.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.541 1.15 . . . . 0.0 109.266 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.444 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -62.83 -36.43 83.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.297 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . 0.501 ' O ' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -64.07 -22.45 66.94 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.151 . . . . 0.0 109.325 -179.965 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.883 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -90.01 -17.99 26.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.42 1.075 . . . . 0.0 109.267 179.977 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.422 ' O ' ' N ' ' A' ' 24' ' ' TRP . 0.7 OUTLIER -80.5 -18.77 47.53 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.545 1.153 . . . . 0.0 110.998 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.501 ' CE ' ' O ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -46.87 -25.63 0.81 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 109.326 179.925 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.467 ' HD2' ' CD1' ' A' ' 24' ' ' TRP . 0.1 OUTLIER -97.69 -32.26 11.85 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.622 1.201 . . . . 0.0 109.298 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' TRP . . . . . 0.784 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 39.9 m0 -66.96 148.71 51.61 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.531 1.145 . . . . 0.0 107.988 -179.941 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 116.11 77.02 0.65 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.474 1.109 . . . . 0.0 110.936 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 6.9 ttpp . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.257 -0.646 . . . . 0.0 109.257 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 29.4 t -178.74 104.43 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.544 1.153 . . . . 0.0 109.99 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 44.5 p -144.02 136.67 27.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.0 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -174.49 89.6 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.624 1.202 . . . . 0.0 109.301 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 5.6 m-85 -106.94 57.09 0.64 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.414 1.071 . . . . 0.0 110.996 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 66.4 m 58.1 173.34 0.06 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.558 1.161 . . . . 0.0 110.009 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -97.41 -45.11 6.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 109.275 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.461 ' CG ' HG12 ' A' ' 14' ' ' ILE . 0.0 OUTLIER 63.4 116.42 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.507 1.13 . . . . 0.0 110.351 -179.975 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -116.05 -30.36 6.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 0.0 110.967 -179.911 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -104.57 -108.02 3.26 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.54 1.15 . . . . 0.0 111.006 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.416 ' O ' ' N ' ' A' ' 14' ' ' ILE . . . -174.81 -70.98 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.527 0.781 . . . . 0.0 109.316 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.437 ' O ' ' N ' ' A' ' 15' ' ' LYS . 75.6 p -38.68 -50.87 1.66 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 110.428 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.444 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -39.93 -43.03 1.44 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 109.257 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.526 ' O ' HG23 ' A' ' 17' ' ' VAL . 49.0 mt -43.55 -47.61 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.51 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -59.23 -40.94 87.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.31 -180.0 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . 0.444 ' N ' ' O ' ' A' ' 13' ' ' ALA . 67.4 mt-30 -54.92 -26.94 39.46 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.547 1.154 . . . . 0.0 110.308 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.526 HG23 ' O ' ' A' ' 14' ' ' ILE . 58.8 t -51.3 -43.6 29.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.31 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.451 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -62.95 -34.78 78.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.25 -179.957 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . 0.451 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -65.07 -23.37 67.15 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.544 1.152 . . . . 0.0 109.236 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.931 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -90.25 -15.19 31.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.332 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -80.09 -18.84 48.88 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.145 . . . . 0.0 111.017 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.438 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -54.02 -19.83 5.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.302 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.466 ' CG ' ' O ' ' A' ' 20' ' ' LEU . 0.0 OUTLIER -96.41 -34.76 11.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 0.0 109.232 -179.953 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' TRP . . . . . 0.662 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 47.1 m0 -66.34 152.48 44.92 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.959 -1.126 . . . . 0.0 107.959 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 151.48 -169.04 31.02 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.451 1.095 . . . . 0.0 110.996 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 1.9 t90 . . . . . 0 C--N 1.325 -0.486 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 179.991 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 68.43 117.61 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.992 179.937 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -176.74 176.01 1.57 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.995 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -51.84 171.46 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.582 1.176 . . . . 0.0 109.272 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.474 ' O ' ' CB ' ' A' ' 6' ' ' SER . 45.4 m-85 -100.61 -8.85 22.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.438 1.086 . . . . 0.0 111.024 179.942 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.474 ' CB ' ' O ' ' A' ' 5' ' ' TYR . 0.8 OUTLIER 161.5 -28.47 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 110.014 179.938 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.484 ' O ' ' CB ' ' A' ' 8' ' ' GLN . 0.4 OUTLIER -162.93 -62.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.318 179.935 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.484 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 0.6 OUTLIER 85.76 136.61 0.05 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.561 1.163 . . . . 0.0 110.35 179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -119.13 -48.49 2.43 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.476 1.11 . . . . 0.0 110.997 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 117.77 50.86 0.35 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.509 1.131 . . . . 0.0 110.977 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.618 ' HA ' HD12 ' A' ' 14' ' ' ILE . . . -173.38 -53.72 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.47 0.747 . . . . 0.0 109.256 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 63.1 m -62.18 -47.19 85.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.453 1.096 . . . . 0.0 110.364 -179.944 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.414 ' O ' ' HB2' ' A' ' 16' ' ' GLN . . . -41.1 -48.95 3.42 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.325 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.618 HD12 ' HA ' ' A' ' 11' ' ' ALA . 21.3 mt -41.97 -49.63 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 109.347 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.6 -51.4 6.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.445 1.09 . . . . 0.0 109.294 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . 0.415 ' O ' ' HD2' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -53.54 -42.71 67.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 110.32 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.468 ' HB ' ' O ' ' A' ' 14' ' ' ILE . 58.6 t -53.17 -38.0 29.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.442 1.089 . . . . 0.0 109.23 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.452 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -62.72 -36.73 83.93 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.512 1.133 . . . . 0.0 109.327 -179.94 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . 0.452 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -64.56 -22.86 67.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.102 . . . . 0.0 109.276 179.989 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.906 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -90.74 -16.27 28.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.938 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.41 ' C ' ' N ' ' A' ' 23' ' ' LYS . 0.3 OUTLIER -75.55 -17.66 60.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 110.995 -179.997 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.469 ' CE ' ' HG2' ' A' ' 23' ' ' LYS . 0.2 OUTLIER -45.67 -26.09 0.57 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.438 1.086 . . . . 0.0 109.228 -179.935 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.469 ' HG2' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -95.41 -38.0 10.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 179.965 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' TRP . . . . . 0.723 ' CE2' HD11 ' A' ' 20' ' ' LEU . 34.3 m0 -64.43 -63.02 1.24 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 108.034 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 66.57 112.53 0.01 OUTLIER Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.522 1.139 . . . . 0.0 110.998 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 N-CA-C 108.026 -1.102 . . . . 0.0 108.026 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 24.3 p 40.91 80.84 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.458 1.099 . . . . 0.0 109.995 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.3 m -114.69 107.96 16.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.159 . . . . 0.0 110.068 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -157.21 -63.81 0.09 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 14.4 m-85 39.06 81.68 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 0.0 111.014 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 14.5 t 59.75 162.44 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.47 1.106 . . . . 0.0 109.989 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 45.3 mt -116.7 -61.73 1.68 Allowed 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.573 1.171 . . . . 0.0 109.393 179.937 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 3.6 pm0 -148.45 158.11 43.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 0.0 110.341 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 1.6 mtt -163.46 -50.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 0.0 110.957 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -45.73 -96.22 0.01 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.51 1.131 . . . . 0.0 111.063 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.577 ' HA ' HD12 ' A' ' 14' ' ' ILE . . . -174.08 -72.52 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.521 0.777 . . . . 0.0 109.345 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.409 ' O ' ' C ' ' A' ' 13' ' ' ALA . 82.1 p -39.85 -48.58 2.3 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.469 1.106 . . . . 0.0 110.385 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.409 ' C ' ' O ' ' A' ' 12' ' ' THR . . . -39.99 -47.26 2.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.403 1.064 . . . . 0.0 109.255 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 1.066 ' O ' HG12 ' A' ' 17' ' ' VAL . 27.6 mt -45.72 -53.99 1.9 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 109.246 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.489 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.1 OUTLIER -44.47 -43.75 8.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -179.96 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . 0.422 ' O ' ' HD2' ' A' ' 19' ' ' LYS . 47.6 mt-30 -56.1 -42.14 76.31 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.495 1.122 . . . . 0.0 110.311 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 1.066 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.1 p -54.08 -34.1 25.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.454 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -64.47 -37.37 87.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.155 . . . . 0.0 109.357 179.957 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . 0.454 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -67.3 -17.78 64.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.107 . . . . 0.0 109.318 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.942 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.85 -16.9 29.11 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.577 1.173 . . . . 0.0 109.297 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.439 ' O ' ' N ' ' A' ' 25' ' ' GLY . 0.2 OUTLIER -70.52 -17.68 62.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 111.012 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.47 ' CE ' ' HG2' ' A' ' 23' ' ' LYS . 0.3 OUTLIER -45.61 -26.35 0.59 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.113 . . . . 0.0 109.259 179.976 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.47 ' HG2' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -98.64 -36.48 9.86 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.465 1.103 . . . . 0.0 109.258 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' TRP . . . . . 0.931 ' CE2' HD11 ' A' ' 20' ' ' LEU . 36.5 m0 -72.0 -71.51 0.27 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.509 1.131 . . . . 0.0 108.046 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . 0.439 ' N ' ' O ' ' A' ' 21' ' ' PHE . . . 85.42 171.91 48.54 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.497 1.123 . . . . 0.0 110.963 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 N-CA-C 107.95 -1.13 . . . . 0.0 107.95 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . 0.436 ' O ' ' N ' ' A' ' 4' ' ' ALA . 3.8 m -154.71 164.33 38.93 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.555 1.159 . . . . 0.0 110.015 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 10.3 t 69.39 -63.01 0.39 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 109.978 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 2' ' ' SER . . . -133.81 138.93 45.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.362 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 46.2 m-85 -125.71 58.68 1.31 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 110.965 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.3 m -123.77 141.39 52.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 110.033 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -57.81 -106.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.5 mp0 -135.22 166.01 24.1 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.43 1.081 . . . . 0.0 110.302 -179.952 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 10.0 ptp -145.05 -46.38 0.23 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.62 1.2 . . . . 0.0 111.044 179.93 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.636 ' O ' ' HB2' ' A' ' 11' ' ' ALA . . . -58.05 -96.42 0.01 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.468 1.105 . . . . 0.0 110.974 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.636 ' HB2' ' O ' ' A' ' 10' ' ' GLY . . . 166.93 -75.89 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 0.777 . . . . 0.0 109.356 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.421 ' O ' ' N ' ' A' ' 15' ' ' LYS . 0.7 OUTLIER -39.32 -49.92 1.99 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.56 1.162 . . . . 0.0 110.406 179.908 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.423 ' O ' ' HB2' ' A' ' 16' ' ' GLN . . . -39.44 -40.84 0.88 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.147 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 1.124 ' O ' HG12 ' A' ' 17' ' ' VAL . 82.9 mt -46.98 -52.49 4.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.569 1.168 . . . . 0.0 109.326 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.48 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -47.52 -41.74 21.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 109.269 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . 0.434 ' N ' ' HD2' ' A' ' 15' ' ' LYS . 34.7 mt-30 -55.56 -43.68 76.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 110.315 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 1.124 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.4 p -55.25 -33.44 30.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.574 1.171 . . . . 0.0 109.257 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.462 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -64.76 -36.38 84.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . 0.462 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -67.65 -17.84 64.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 109.319 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.953 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.55 -16.28 31.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.569 1.168 . . . . 0.0 109.264 -179.95 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -72.19 -19.28 61.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 110.932 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.424 ' HD2' ' O ' ' A' ' 19' ' ' LYS . 0.1 OUTLIER -54.63 -19.68 6.56 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.53 1.144 . . . . 0.0 109.253 -179.932 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.46 ' HE3' ' CD1' ' A' ' 20' ' ' LEU . 0.5 OUTLIER -99.98 -27.88 13.36 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.449 1.093 . . . . 0.0 109.264 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' TRP . . . . . 0.551 ' CE2' HD11 ' A' ' 20' ' ' LEU . 44.1 m0 -76.89 -62.74 1.54 Allowed 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -161.87 -128.43 0.95 Allowed Glycine 0 CA--C 1.532 1.101 0 O-C-N 124.479 1.112 . . . . 0.0 110.891 -179.949 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 10.8 m0 . . . . . 0 C--N 1.325 -0.5 0 N-CA-C 107.931 -1.137 . . . . 0.0 107.931 -179.909 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.295 -0.631 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 13.8 t -173.05 155.1 2.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.565 1.165 . . . . 0.0 110.016 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -160.33 92.02 0.96 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 110.014 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.54 172.49 6.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 109.294 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.4 p90 -59.07 -16.11 17.33 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.577 1.173 . . . . 0.0 111.002 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 58.2 m -146.42 160.84 41.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 110.003 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -139.15 -47.53 0.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.369 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 16.7 mt-30 -137.19 137.96 39.7 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.514 1.134 . . . . 0.0 110.246 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . 0.442 ' O ' ' N ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -120.39 -32.93 3.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 0.0 111.006 179.959 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.438 ' N ' ' HG2' ' A' ' 9' ' ' MET . . . 36.99 -96.43 0.01 OUTLIER Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.544 1.152 . . . . 0.0 110.977 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.541 ' HA ' HD12 ' A' ' 14' ' ' ILE . . . -157.42 -60.09 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 0.739 . . . . 0.0 109.321 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 64.4 p -59.86 -45.36 92.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 0.0 110.349 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.425 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -42.69 -47.98 5.45 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.442 1.089 . . . . 0.0 109.266 -179.918 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.541 HD12 ' HA ' ' A' ' 11' ' ' ALA . 33.6 mt -41.83 -50.06 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.442 1.089 . . . . 0.0 109.312 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.424 ' HG2' ' CE ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -48.53 -45.29 37.17 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 -179.974 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . 0.425 ' N ' ' O ' ' A' ' 13' ' ' ALA . 54.1 mt-30 -54.18 -40.73 67.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.437 1.085 . . . . 0.0 110.359 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.435 ' HB ' ' O ' ' A' ' 14' ' ' ILE . 61.2 t -52.96 -38.07 27.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.442 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -64.56 -35.87 82.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.4 1.062 . . . . 0.0 109.325 179.942 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . 0.55 ' O ' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -66.19 -17.96 65.05 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.485 1.116 . . . . 0.0 109.334 179.946 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.994 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -95.63 -14.61 23.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 109.316 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -87.25 -19.19 28.68 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 111.01 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.55 ' CE ' ' O ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -65.54 -11.34 42.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.51 ' HG2' ' HZ3' ' A' ' 22' ' ' LYS . 1.2 ptpp? -116.42 7.05 13.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.429 1.081 . . . . 0.0 109.283 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' TRP . . . . . 0.724 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 22.9 m0 -101.89 159.76 15.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 0.0 108.069 179.937 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -128.76 -121.06 2.33 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.52 1.138 . . . . 0.0 111.012 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.522 0 N-CA-C 108.014 -1.106 . . . . 0.0 108.014 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . 0.437 ' O ' ' N ' ' A' ' 4' ' ' ALA . 83.3 p -163.63 89.48 0.59 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.443 1.09 . . . . 0.0 110.001 -179.945 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 22.0 m 68.3 -68.45 0.17 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.118 . . . . 0.0 110.015 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.437 ' N ' ' O ' ' A' ' 2' ' ' SER . . . 42.84 -144.64 0.08 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.463 1.102 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 2.3 m-85 55.59 34.72 23.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.143 . . . . 0.0 110.949 179.94 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 10.5 m 64.61 153.01 0.05 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.006 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 pp -126.45 -55.98 1.42 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.435 1.085 . . . . 0.0 109.23 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 35.5 tt0 -128.7 145.78 51.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.39 1.056 . . . . 0.0 110.346 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 5.9 ptm 179.96 -37.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.4 1.063 . . . . 0.0 111.021 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -111.84 -110.56 3.13 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.427 1.079 . . . . 0.0 110.982 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -172.85 -66.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 0.763 . . . . 0.0 109.354 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -40.52 -48.28 2.79 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.479 1.112 . . . . 0.0 110.42 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -39.96 -46.33 2.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 1.053 ' O ' HG12 ' A' ' 17' ' ' VAL . 96.0 mt -45.96 -53.46 2.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.106 . . . . 0.0 109.316 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.503 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -43.63 -43.74 5.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 -179.939 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . 0.43 ' HG2' ' N ' ' A' ' 17' ' ' VAL . 1.0 OUTLIER -56.11 -42.36 76.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.272 179.977 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 1.053 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.2 p -53.96 -34.14 25.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.568 1.167 . . . . 0.0 109.295 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.446 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -64.59 -37.33 87.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.269 -179.95 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . 0.446 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -67.37 -17.7 64.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.427 1.079 . . . . 0.0 109.315 179.967 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.944 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.69 -16.95 29.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.409 1.068 . . . . 0.0 109.286 179.971 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.418 ' C ' ' N ' ' A' ' 23' ' ' LYS . 0.2 OUTLIER -70.69 -17.71 62.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 111.011 -179.975 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.464 ' CE ' ' HG2' ' A' ' 23' ' ' LYS . 0.3 OUTLIER -45.59 -26.32 0.58 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 179.943 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.464 ' HG2' ' CE ' ' A' ' 22' ' ' LYS . 0.1 OUTLIER -98.43 -36.65 9.89 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.122 . . . . 0.0 109.262 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' TRP . . . . . 0.917 ' CE2' HD11 ' A' ' 20' ' ' LEU . 36.6 m0 -70.63 -75.36 0.12 Allowed 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 107.965 -1.124 . . . . 0.0 107.965 -179.921 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 40.68 90.56 0.01 OUTLIER Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.494 1.121 . . . . 0.0 110.966 179.936 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 N-CA-C 108.015 -1.105 . . . . 0.0 108.015 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 8.0 mmtp . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -116.12 148.27 40.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.439 1.087 . . . . 0.0 110.008 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 15.8 p -97.63 -53.16 3.52 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.509 1.131 . . . . 0.0 109.958 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -152.52 150.59 29.74 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.458 1.099 . . . . 0.0 109.369 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.405 ' CD1' ' N ' ' A' ' 5' ' ' TYR . 4.2 p90 -148.05 54.6 1.04 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.408 1.068 . . . . 0.0 111.03 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 40.2 m -131.42 169.26 16.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 109.969 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -125.91 124.75 41.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.438 1.087 . . . . 0.0 109.32 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -166.44 116.38 0.94 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.276 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 13.7 mtt -149.87 -55.94 0.18 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 110.985 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 99.54 -91.05 1.01 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.555 1.159 . . . . 0.0 111.018 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.581 ' HA ' HD12 ' A' ' 14' ' ' ILE . . . -151.05 -78.68 0.13 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.435 0.726 . . . . 0.0 109.302 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.412 ' O ' ' C ' ' A' ' 13' ' ' ALA . 0.6 OUTLIER -39.21 -48.49 1.78 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.13 . . . . 0.0 110.44 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.412 ' C ' ' O ' ' A' ' 12' ' ' THR . . . -39.78 -41.93 1.19 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.534 1.146 . . . . 0.0 109.352 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 1.074 ' O ' HG12 ' A' ' 17' ' ' VAL . 23.1 mt -46.79 -53.84 2.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.406 1.066 . . . . 0.0 109.334 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.458 ' O ' ' HB3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -45.01 -42.16 8.08 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . 0.427 ' HG2' ' N ' ' A' ' 17' ' ' VAL . 0.7 OUTLIER -55.59 -43.64 76.21 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.451 1.094 . . . . 0.0 110.283 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 1.074 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.6 p -54.87 -33.66 28.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.484 1.115 . . . . 0.0 109.349 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.458 ' HB3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -64.8 -36.51 84.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.332 179.925 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . 0.454 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -67.71 -17.76 64.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.473 1.108 . . . . 0.0 109.279 179.994 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.952 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.47 -16.38 30.96 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.397 1.061 . . . . 0.0 109.32 -179.959 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -72.03 -19.09 61.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.137 . . . . 0.0 111.022 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.441 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -54.82 -19.62 6.85 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.551 1.157 . . . . 0.0 109.289 179.964 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.461 ' HE3' ' CD1' ' A' ' 20' ' ' LEU . 0.4 OUTLIER -100.06 -24.02 14.72 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 109.305 -179.945 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' TRP . . . . . 0.563 ' CE2' HD11 ' A' ' 20' ' ' LEU . 45.2 m0 -81.52 108.6 15.24 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.485 1.116 . . . . 0.0 108.048 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -149.21 108.5 0.4 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.515 1.134 . . . . 0.0 111.025 -179.949 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.446 0 N-CA-C 108.029 -1.1 . . . . 0.0 108.029 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . 0.414 ' O ' ' N ' ' A' ' 3' ' ' SER . 4.7 tptt . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.303 -0.629 . . . . 0.0 109.303 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 15.5 m 69.86 -60.39 0.48 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.016 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.414 ' N ' ' O ' ' A' ' 1' ' ' LYS . 36.0 p 177.74 -60.16 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.541 1.151 . . . . 0.0 109.973 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . 61.73 145.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.153 . . . . 0.0 109.239 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.542 ' O ' ' CG ' ' A' ' 5' ' ' TYR . 2.5 p90 -174.29 59.22 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 0.0 111.009 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 12.3 m -145.56 -46.12 0.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 110.004 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 47.5 93.79 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.103 . . . . 0.0 109.324 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 15.3 mt-30 -149.91 136.07 18.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.494 1.121 . . . . 0.0 110.24 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 4.8 ptt? -168.9 -40.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 110.986 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.527 ' O ' ' HB2' ' A' ' 11' ' ' ALA . . . -115.81 -87.46 1.39 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.524 1.14 . . . . 0.0 110.991 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.527 ' HB2' ' O ' ' A' ' 10' ' ' GLY . . . 174.11 -52.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 0.748 . . . . 0.0 109.3 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.406 ' H ' HG23 ' A' ' 12' ' ' THR . 24.7 p -66.18 -45.56 80.42 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.427 1.08 . . . . 0.0 110.379 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.46 ' O ' ' HB2' ' A' ' 16' ' ' GLN . . . -43.21 -42.88 4.44 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.542 1.151 . . . . 0.0 109.263 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 1.112 ' O ' HG12 ' A' ' 17' ' ' VAL . 56.7 mt -46.52 -52.53 3.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 109.347 -179.935 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.485 ' CD ' ' N ' ' A' ' 16' ' ' GLN . 0.0 OUTLIER -45.74 -43.08 12.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.565 1.165 . . . . 0.0 109.349 179.936 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . 0.485 ' N ' ' CD ' ' A' ' 15' ' ' LYS . 13.2 mm-40 -55.83 -43.18 76.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.275 179.935 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 1.112 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.1 p -54.41 -33.84 27.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 0.0 109.361 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.47 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -64.51 -37.06 86.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.331 179.937 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . 0.47 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -67.45 -17.75 64.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.555 1.16 . . . . 0.0 109.272 -179.951 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.93 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.6 -16.9 29.55 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 179.942 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.428 ' O ' ' N ' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -71.26 -17.66 62.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 110.982 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.479 ' CE ' ' HG2' ' A' ' 23' ' ' LYS . 0.3 OUTLIER -45.75 -26.26 0.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.283 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.566 ' HD2' ' CD1' ' A' ' 24' ' ' TRP . 0.0 OUTLIER -97.34 -33.73 11.32 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.434 1.084 . . . . 0.0 109.309 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' TRP . . . . . 0.639 ' CE2' HD11 ' A' ' 20' ' ' LEU . 37.4 m0 -72.67 154.32 40.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 108.027 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -136.67 -137.26 3.62 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.5 1.125 . . . . 0.0 111.066 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 3.0 m0 . . . . . 0 C--N 1.326 -0.449 0 N-CA-C 108.028 -1.101 . . . . 0.0 108.028 179.983 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -100.46 163.44 12.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.541 1.15 . . . . 0.0 110.032 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 t -112.09 76.58 0.98 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 109.993 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -177.68 -62.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.276 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.1 m-85 38.63 81.64 0.02 OUTLIER 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.484 1.115 . . . . 0.0 110.922 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 25.0 m 55.74 166.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 1.105 . . . . 0.0 109.989 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -142.22 -49.59 0.37 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 109.307 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -125.7 137.12 53.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.462 1.101 . . . . 0.0 110.326 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -165.72 -44.7 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.604 1.19 . . . . 0.0 110.993 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.681 ' O ' ' HB2' ' A' ' 11' ' ' ALA . . . -103.19 -95.13 2.31 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.502 1.126 . . . . 0.0 110.975 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.695 ' HA ' HD13 ' A' ' 14' ' ' ILE . . . 163.53 -41.25 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.48 0.753 . . . . 0.0 109.319 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 3.3 m -72.86 -48.76 34.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 110.432 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.439 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -43.17 -42.61 4.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.127 . . . . 0.0 109.319 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 1.08 ' O ' HG12 ' A' ' 17' ' ' VAL . 1.8 mp -41.95 -54.01 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.263 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.455 ' O ' ' HB3' ' A' ' 18' ' ' LYS . 1.8 tmtt? -45.05 -42.65 8.73 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.5 1.125 . . . . 0.0 109.285 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . 0.439 ' N ' ' O ' ' A' ' 13' ' ' ALA . 2.3 pt20 -55.42 -43.82 75.65 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.543 1.152 . . . . 0.0 110.316 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 1.08 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.4 p -54.3 -33.94 26.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 109.234 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.455 ' HB3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -64.8 -37.03 86.24 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.489 1.118 . . . . 0.0 109.232 -179.916 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . 0.442 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -66.94 -17.96 65.16 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 109.227 -179.916 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.994 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.87 -17.79 27.39 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.463 1.102 . . . . 0.0 109.345 179.958 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.409 ' CE1' ' HE3' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -68.72 -16.82 63.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 111.014 179.982 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.56 ' HE2' ' CG ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -44.81 -41.62 7.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.536 1.147 . . . . 0.0 109.31 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.56 ' CG ' ' HE2' ' A' ' 22' ' ' LYS . 5.8 pttt -81.62 -47.32 13.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.308 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' TRP . . . . . 0.902 ' CE2' HD11 ' A' ' 20' ' ' LEU . 51.6 m0 -56.71 149.65 17.52 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.007 -1.108 . . . . 0.0 108.007 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -100.3 -98.09 2.24 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.49 1.119 . . . . 0.0 110.929 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 5.2 m95 . . . . . 0 C--N 1.325 -0.477 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 -179.97 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 7.1 t -39.72 -57.63 1.49 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.999 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.531 ' HB2' ' CE2' ' A' ' 5' ' ' TYR . 16.3 p -67.07 112.57 4.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.029 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.425 ' O ' ' CD1' ' A' ' 5' ' ' TYR . . . -116.3 111.15 19.69 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.459 1.1 . . . . 0.0 109.374 179.95 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.531 ' CE2' ' HB2' ' A' ' 3' ' ' SER . 16.4 m-85 -137.19 48.88 2.04 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.401 1.063 . . . . 0.0 110.963 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 7.0 p -64.66 147.44 52.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.557 1.16 . . . . 0.0 110.09 179.897 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.674 ' O ' HD12 ' A' ' 7' ' ' LEU . 0.9 OUTLIER -101.23 -49.46 4.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.112 . . . . 0.0 109.237 -179.96 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.449 ' CG ' ' N ' ' A' ' 9' ' ' MET . 0.0 OUTLIER -124.67 -112.22 0.3 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.55 1.156 . . . . 0.0 110.29 -179.957 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . 0.449 ' N ' ' CG ' ' A' ' 8' ' ' GLN . 4.4 ptt? 178.33 -34.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 111.054 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.424 ' N ' ' HG3' ' A' ' 9' ' ' MET . . . -116.0 42.17 1.96 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.563 1.164 . . . . 0.0 110.983 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.74 ' HA ' HD13 ' A' ' 14' ' ' ILE . . . -171.06 -53.29 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.494 0.761 . . . . 0.0 109.355 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.573 HG21 ' HG ' ' A' ' 7' ' ' LEU . 55.0 p -75.8 -45.88 33.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.152 . . . . 0.0 110.438 179.925 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -51.4 -36.07 41.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.233 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.74 HD13 ' HA ' ' A' ' 11' ' ' ALA . 1.5 mp -45.44 -46.58 4.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.364 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.512 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -59.5 -40.95 88.7 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.108 . . . . 0.0 109.338 179.951 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . 0.407 ' N ' ' HD2' ' A' ' 15' ' ' LYS . 65.7 mt-30 -55.17 -26.44 38.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.556 1.16 . . . . 0.0 110.286 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.535 HG23 ' O ' ' A' ' 14' ' ' ILE . 58.6 t -51.44 -43.33 30.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 109.265 -179.939 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.433 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -65.55 -33.23 75.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.317 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . 0.565 ' O ' ' HG3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -65.42 -17.44 64.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 109.244 -179.96 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.919 HD11 ' CE2' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -97.72 -15.67 20.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.285 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.409 ' HB2' ' HA ' ' A' ' 18' ' ' LYS . 1.2 m-85 -79.8 -21.55 44.16 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.464 1.102 . . . . 0.0 111.007 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.565 ' HG3' ' O ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -57.02 -16.57 7.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.156 . . . . 0.0 109.283 179.998 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.445 ' N ' ' HD3' ' A' ' 22' ' ' LYS . 1.3 ptpp? -105.64 -20.75 13.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 109.337 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' TRP . . . . . 0.919 ' CE2' HD11 ' A' ' 20' ' ' LEU . 37.6 m0 -73.36 138.21 45.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 108.006 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -108.02 137.41 14.05 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.538 1.149 . . . . 0.0 110.998 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.51 0 N-CA-C 107.98 -1.119 . . . . 0.0 107.98 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.8 ttpp . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.354 -0.61 . . . . 0.0 109.354 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 178.29 108.58 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.157 . . . . 0.0 109.964 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 8.6 m 41.49 67.08 0.59 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.107 . . . . 0.0 110.006 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -176.74 158.64 1.7 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.138 . . . . 0.0 109.328 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 4.1 m-85 -112.03 -6.63 14.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.548 1.155 . . . . 0.0 110.981 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.401 ' O ' ' C ' ' A' ' 7' ' ' LEU . 0.3 OUTLIER 177.75 167.55 0.69 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.122 . . . . 0.0 110.027 -179.94 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.629 HD12 ' HG1' ' A' ' 12' ' ' THR . 1.1 pt? -40.42 -44.4 1.99 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 109.335 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.484 ' OE1' HD12 ' A' ' 7' ' ' LEU . 18.0 mp0 -142.45 -104.87 0.13 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 110.29 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . 0.413 ' HB3' ' O ' ' A' ' 8' ' ' GLN . 2.9 ptt? 169.47 -37.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 110.998 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -163.27 54.58 0.29 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.427 1.079 . . . . 0.0 111.064 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 14' ' ' ILE . . . -149.11 -101.35 0.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 0.771 . . . . 0.0 109.36 -179.938 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.629 ' HG1' HD12 ' A' ' 7' ' ' LEU . 76.1 p -39.46 -50.08 2.11 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 0.0 110.357 179.945 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.411 ' C ' ' O ' ' A' ' 12' ' ' THR . . . -39.85 -40.21 0.94 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 1.111 ' O ' HG12 ' A' ' 17' ' ' VAL . 66.5 mt -47.01 -52.96 3.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 109.319 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.484 ' C ' ' CD ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -47.16 -41.55 18.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.472 1.108 . . . . 0.0 109.27 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . 0.447 ' N ' ' HD2' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -55.03 -44.63 74.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 0.0 110.309 179.955 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 1.111 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.5 p -55.27 -33.63 31.3 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.547 0 O-C-N 124.581 1.175 . . . . 0.0 109.289 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.47 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -64.79 -36.03 82.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.561 1.163 . . . . 0.0 109.305 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . 0.47 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -65.06 -20.44 66.48 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 0.0 109.349 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.937 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -91.11 -17.48 26.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.113 . . . . 0.0 109.27 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -71.16 -15.81 62.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.103 . . . . 0.0 111.015 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.556 ' HE2' ' CG ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -44.33 -41.33 5.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.981 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.556 ' CG ' ' HE2' ' A' ' 22' ' ' LYS . 6.0 ptmt -83.26 -55.49 4.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.288 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' TRP . . . . . 0.888 ' CE2' HD11 ' A' ' 20' ' ' LEU . 49.5 m0 -43.88 122.91 3.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.584 1.178 . . . . 0.0 108.002 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -179.47 110.55 0.29 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.5 1.125 . . . . 0.0 110.984 -179.942 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' TRP . . . . . 0.474 ' C ' ' CD1' ' A' ' 26' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.2 ttmm . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 48.4 t 64.07 105.81 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.467 1.104 . . . . 0.0 110.017 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 53.6 100.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.473 1.108 . . . . 0.0 110.002 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.419 ' O ' ' CG ' ' A' ' 5' ' ' TYR . . . -139.02 -76.22 0.36 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.142 . . . . 0.0 109.293 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.419 ' CG ' ' O ' ' A' ' 4' ' ' ALA . 3.4 m-85 -174.07 34.07 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.154 . . . . 0.0 111.004 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 17.5 p -39.95 137.08 1.0 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.417 1.073 . . . . 0.0 109.996 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.5 pp -88.37 -43.73 11.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.257 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER 59.47 115.35 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.449 1.093 . . . . 0.0 110.23 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 1.7 mtp -161.05 -46.33 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 111.034 179.933 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -43.83 -94.19 0.01 OUTLIER Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.462 1.101 . . . . 0.0 110.991 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -175.6 -55.91 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 0.742 . . . . 0.0 109.229 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.407 ' O ' ' C ' ' A' ' 13' ' ' ALA . 69.7 p -60.9 -48.35 82.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.46 1.1 . . . . 0.0 110.351 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.408 ' O ' ' HB2' ' A' ' 16' ' ' GLN . . . -39.94 -46.85 2.12 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.503 1.127 . . . . 0.0 109.283 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 1.117 ' O ' HG12 ' A' ' 17' ' ' VAL . 96.1 mt -46.56 -53.24 2.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.414 1.071 . . . . 0.0 109.259 -179.94 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.486 ' CD ' ' N ' ' A' ' 16' ' ' GLN . 0.0 OUTLIER -46.68 -41.96 15.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.309 -179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . 0.486 ' N ' ' CD ' ' A' ' 15' ' ' LYS . 23.5 mt-30 -55.28 -44.54 75.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.095 . . . . 0.0 110.273 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 1.117 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.4 p -54.36 -33.66 26.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.461 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -65.34 -36.81 85.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 109.269 -179.964 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . 0.504 ' O ' ' HG3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -66.24 -17.06 64.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.309 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.947 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -96.39 -15.8 21.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.435 1.084 . . . . 0.0 109.242 -179.939 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -63.42 -19.02 64.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 111.021 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.532 ' HD3' ' N ' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -67.29 -5.74 15.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.152 . . . . 0.0 109.304 179.978 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.532 ' N ' ' HD3' ' A' ' 22' ' ' LYS . 0.3 OUTLIER -118.06 -28.2 5.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 0.0 109.349 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' TRP . . . . . 0.665 ' CD2' HD11 ' A' ' 20' ' ' LEU . 22.7 m0 -83.67 146.82 28.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.554 1.158 . . . . 0.0 107.974 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 83.33 -163.37 41.0 Favored Glycine 0 CA--C 1.531 1.079 0 O-C-N 124.48 1.112 . . . . 0.0 110.954 179.923 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 N-CA-C 108.011 -1.107 . . . . 0.0 108.011 179.965 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 6.7 pttt . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 13.6 t -150.81 -58.84 0.17 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.558 1.161 . . . . 0.0 110.032 179.941 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.1 m -149.2 139.13 21.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 0.0 110.02 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -138.82 -145.69 0.19 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.553 1.158 . . . . 0.0 109.338 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 2.8 m-85 52.92 20.79 1.76 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.425 1.078 . . . . 0.0 110.944 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -113.27 -11.48 13.2 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.503 1.127 . . . . 0.0 110.013 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.503 HD11 HG21 ' A' ' 12' ' ' THR . 0.3 OUTLIER -163.45 -58.36 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.551 1.157 . . . . 0.0 109.283 179.944 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 6.9 pt20 -73.96 156.83 37.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 110.238 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -178.18 -39.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.992 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 177.43 47.85 0.07 OUTLIER Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.529 1.143 . . . . 0.0 110.995 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.752 ' HA ' HD12 ' A' ' 14' ' ' ILE . . . -156.11 -76.67 0.09 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.535 0.785 . . . . 0.0 109.269 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.503 HG21 HD11 ' A' ' 7' ' ' LEU . 65.6 p -42.27 -48.12 4.9 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.507 1.13 . . . . 0.0 110.4 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.431 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -40.13 -49.43 2.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 0.0 109.283 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 1.056 ' O ' HG12 ' A' ' 17' ' ' VAL . 12.0 mt -41.65 -53.58 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.343 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.444 ' O ' ' HB3' ' A' ' 18' ' ' LYS . 6.3 tmtt? -43.61 -43.88 5.96 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.454 1.096 . . . . 0.0 109.364 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . 0.431 ' N ' ' O ' ' A' ' 13' ' ' ALA . 0.7 OUTLIER -55.92 -42.71 76.5 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 0.0 110.296 179.932 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 1.056 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.2 p -53.66 -34.11 23.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.281 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.447 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -65.08 -37.6 88.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.212 -179.912 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . 0.509 ' O ' ' HG3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -66.11 -17.01 64.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.956 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -96.38 -15.97 21.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -63.12 -19.17 64.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 111.063 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.527 ' HD3' ' N ' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -67.23 -5.78 15.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.082 . . . . 0.0 109.305 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.527 ' N ' ' HD3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -118.04 -28.22 5.93 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.493 1.121 . . . . 0.0 109.248 -179.973 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' TRP . . . . . 0.758 ' CD2' HD11 ' A' ' 20' ' ' LEU . 27.4 m0 -85.53 -68.86 0.7 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 107.999 -179.935 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -112.63 110.03 2.49 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.561 1.163 . . . . 0.0 110.966 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.425 0 N-CA-C 108.002 -1.11 . . . . 0.0 108.002 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 47.5 p -116.53 -57.14 2.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.395 1.059 . . . . 0.0 109.988 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.5 m -111.35 76.27 0.97 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.987 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -159.34 178.16 10.24 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.529 1.143 . . . . 0.0 109.251 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.466 ' O ' ' CD1' ' A' ' 5' ' ' TYR . 8.0 p90 -103.98 13.34 32.85 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.536 1.148 . . . . 0.0 110.936 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 5.5 p -162.08 169.51 20.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 109.961 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.574 HD12 ' N ' ' A' ' 8' ' ' GLN . 1.2 pp -136.69 -59.24 0.72 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.515 1.134 . . . . 0.0 109.268 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.574 ' N ' HD12 ' A' ' 7' ' ' LEU . 0.2 OUTLIER -144.89 155.45 43.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.116 . . . . 0.0 110.282 -179.963 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . 0.475 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 0.0 OUTLIER -144.56 -49.43 0.27 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 110.995 179.973 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 49.42 -91.33 0.01 OUTLIER Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.505 1.128 . . . . 0.0 111.019 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 9' ' ' MET . . . -163.39 -55.55 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 0.762 . . . . 0.0 109.285 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 65.8 p -65.09 -46.88 79.28 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.508 1.13 . . . . 0.0 110.409 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.475 ' HB3' ' O ' ' A' ' 9' ' ' MET . . . -42.79 -40.73 2.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.342 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 1.073 ' O ' HG12 ' A' ' 17' ' ' VAL . 41.1 mt -46.4 -54.02 2.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.453 ' O ' ' HB3' ' A' ' 18' ' ' LYS . 4.3 tmtt? -44.21 -42.9 6.84 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.541 1.15 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . 0.419 ' CG ' ' N ' ' A' ' 17' ' ' VAL . 0.6 OUTLIER -55.61 -43.67 76.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.532 1.145 . . . . 0.0 110.261 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 1.073 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.5 p -54.06 -33.9 25.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 0.0 109.249 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.453 ' HB3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -65.16 -37.26 86.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.583 1.177 . . . . 0.0 109.239 -179.916 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . 0.505 ' O ' ' HG3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -66.07 -17.08 64.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 0.0 109.299 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.928 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -96.3 -15.88 21.67 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 109.289 -179.954 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -63.22 -19.17 64.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.092 . . . . 0.0 110.921 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.533 ' HD3' ' N ' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -67.31 -5.71 15.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.312 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.533 ' N ' ' HD3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -118.16 -28.13 5.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.33 179.983 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' TRP . . . . . 0.817 ' CD2' HD11 ' A' ' 20' ' ' LEU . 29.4 m0 -86.24 154.0 21.6 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -161.38 -78.16 0.03 OUTLIER Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.457 1.098 . . . . 0.0 110.985 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' TRP . . . . . 0.444 ' C ' ' CD1' ' A' ' 26' ' ' TRP . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 N-CA-C 108.035 -1.098 . . . . 0.0 108.035 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 12.5 mtmm . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.33 -0.618 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 4.8 m -45.62 124.1 4.8 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.506 1.129 . . . . 0.0 110.007 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 36.7 t -80.28 -67.41 0.77 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.537 1.148 . . . . 0.0 110.0 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -170.94 -59.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.566 1.166 . . . . 0.0 109.291 -179.953 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 99.3 m-85 46.82 76.25 0.11 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.576 1.173 . . . . 0.0 110.966 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 6.6 m -167.31 -41.82 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.967 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.675 ' O ' HD23 ' A' ' 7' ' ' LEU . 0.2 OUTLIER -56.79 105.03 0.18 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.158 . . . . 0.0 109.269 -179.97 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 14.9 mt-30 -117.72 123.2 45.48 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.431 1.082 . . . . 0.0 110.339 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -150.33 -45.45 0.13 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.1 . . . . 0.0 110.966 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.47 ' O ' ' HB2' ' A' ' 11' ' ' ALA . . . -54.73 -102.2 0.01 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.482 1.114 . . . . 0.0 110.945 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.492 ' HA ' ' CD1' ' A' ' 14' ' ' ILE . . . 177.39 -77.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 0.752 . . . . 0.0 109.25 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.552 ' HA ' ' CD ' ' A' ' 15' ' ' LYS . 67.6 p -38.45 -53.95 1.51 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.135 . . . . 0.0 110.415 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.424 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -38.89 -38.37 0.43 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 109.345 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 1.135 ' O ' HG12 ' A' ' 17' ' ' VAL . 69.0 mt -41.28 -60.47 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 109.274 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.552 ' CD ' ' HA ' ' A' ' 12' ' ' THR . 0.0 OUTLIER -52.9 -39.23 62.58 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 -179.962 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . 0.443 ' O ' ' HD2' ' A' ' 19' ' ' LYS . 0.2 OUTLIER -56.41 -40.23 74.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 110.318 179.961 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 1.135 HG12 ' O ' ' A' ' 14' ' ' ILE . 2.3 p -56.83 -33.37 41.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.097 . . . . 0.0 109.363 179.934 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.459 ' HD2' ' N ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -65.09 -34.81 79.31 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.465 1.103 . . . . 0.0 109.371 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . 0.459 ' N ' ' HD2' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -67.41 -18.54 65.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.446 1.092 . . . . 0.0 109.278 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.954 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -89.79 -17.01 29.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.263 -179.938 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.404 ' CE1' ' HE3' ' A' ' 24' ' ' TRP . 0.2 OUTLIER -70.43 -16.6 62.96 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.547 1.154 . . . . 0.0 110.982 -179.97 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.579 ' HE2' ' CG ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -44.93 -41.4 7.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.095 . . . . 0.0 109.276 179.98 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.579 ' CG ' ' HE2' ' A' ' 22' ' ' LYS . 0.1 OUTLIER -81.67 -48.54 11.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 109.266 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' TRP . . . . . 0.872 ' CE2' HD11 ' A' ' 20' ' ' LEU . 50.7 m0 -54.08 157.24 2.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 107.993 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 177.04 98.26 0.11 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.461 1.101 . . . . 0.0 110.98 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 21.2 m0 . . . . . 0 C--N 1.325 -0.495 0 N-CA-C 107.972 -1.122 . . . . 0.0 107.972 179.976 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 10.4 m -78.83 79.45 5.23 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 110.059 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -101.24 136.96 40.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.152 . . . . 0.0 110.003 -179.931 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -107.61 157.58 17.94 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 6.7 m-85 -124.89 83.96 2.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.573 1.171 . . . . 0.0 111.035 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 3.7 t -177.78 171.98 1.76 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.586 1.179 . . . . 0.0 109.897 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 44.4 mt -83.16 -62.96 1.45 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.099 . . . . 0.0 109.277 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 21.6 pt20 -158.23 155.75 29.52 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.389 1.055 . . . . 0.0 110.278 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -157.71 -52.33 0.07 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 110.969 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.556 ' O ' ' HB2' ' A' ' 11' ' ' ALA . . . -76.56 -97.67 0.17 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.484 1.115 . . . . 0.0 110.999 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.636 ' HA ' HD12 ' A' ' 14' ' ' ILE . . . 171.9 -47.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 0.781 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 61.0 m -67.93 -49.97 58.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.494 1.121 . . . . 0.0 110.442 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.46 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -42.52 -44.88 4.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.283 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.636 HD12 ' HA ' ' A' ' 11' ' ' ALA . 64.9 mt -41.13 -46.34 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.349 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.827 ' O ' ' HG3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -61.69 -44.99 95.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 109.319 179.962 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . 0.469 ' CG ' ' HE3' ' A' ' 19' ' ' LYS . 33.4 mt-30 -53.35 -19.08 3.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.244 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.601 HG23 ' O ' ' A' ' 14' ' ' ILE . 60.6 t -49.36 -49.79 17.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.49 1.119 . . . . 0.0 109.269 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.827 ' HG3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -65.93 -29.76 70.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 109.347 179.912 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . 0.487 ' O ' ' CE ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -64.35 -22.95 67.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.611 1.194 . . . . 0.0 109.26 -179.953 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.888 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -90.92 -17.09 27.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.128 . . . . 0.0 109.324 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.412 ' C ' ' N ' ' A' ' 23' ' ' LYS . 1.9 m-85 -80.9 -18.85 45.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.103 . . . . 0.0 110.962 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.487 ' CE ' ' O ' ' A' ' 19' ' ' LYS . 0.0 OUTLIER -47.17 -25.35 0.88 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.312 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.412 ' HD2' ' CD1' ' A' ' 24' ' ' TRP . 0.0 OUTLIER -97.85 -34.06 11.01 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.134 . . . . 0.0 109.259 -179.978 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' TRP . . . . . 0.692 ' CE2' HD11 ' A' ' 20' ' ' LEU . 36.6 m0 -65.5 102.0 0.66 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 108.048 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . -64.7 173.33 17.41 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.57 1.169 . . . . 0.0 110.989 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 4.5 t90 . . . . . 0 C--N 1.325 -0.459 0 N-CA-C 108.005 -1.109 . . . . 0.0 108.005 179.963 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 10.3 mttt . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 7.1 m 49.0 91.2 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 110.036 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -140.28 91.41 2.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.0 109.966 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.502 ' CB ' ' O ' ' A' ' 8' ' ' GLN . . . -73.57 160.44 31.64 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.566 1.166 . . . . 0.0 109.332 179.943 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.495 ' O ' ' CB ' ' A' ' 6' ' ' SER . 51.2 m-85 -115.3 -19.27 10.82 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.458 1.099 . . . . 0.0 110.979 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.495 ' CB ' ' O ' ' A' ' 5' ' ' TYR . 0.7 OUTLIER 159.69 -27.16 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.092 . . . . 0.0 109.985 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -71.74 -39.04 70.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.551 1.157 . . . . 0.0 109.338 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.553 ' CG ' HD13 ' A' ' 14' ' ' ILE . 0.8 OUTLIER -106.09 117.83 35.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 110.318 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . 0.433 ' CG ' ' O ' ' A' ' 8' ' ' GLN . 6.6 mtm -164.62 -50.12 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 110.979 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -41.73 -92.22 0.01 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.558 1.161 . . . . 0.0 111.005 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -178.23 -56.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.766 . . . . 0.0 109.304 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.41 ' O ' ' N ' ' A' ' 15' ' ' LYS . 47.8 p -58.57 -49.15 78.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 110.445 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -40.67 -48.03 2.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.553 1.158 . . . . 0.0 109.316 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.609 ' O ' HG23 ' A' ' 17' ' ' VAL . 22.4 mm -40.46 -44.89 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 109.302 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.799 ' O ' ' HG3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -60.77 -47.67 85.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.336 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . 0.451 ' N ' ' O ' ' A' ' 13' ' ' ALA . 5.9 mp0 -51.47 -19.57 1.47 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 110.311 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.609 HG23 ' O ' ' A' ' 14' ' ' ILE . 63.1 t -48.87 -50.84 13.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.799 ' HG3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -65.53 -29.49 70.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.285 -179.963 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . 0.455 ' N ' ' HD3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -65.32 -23.28 66.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.238 -179.943 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.946 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -91.04 -14.69 30.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.15 . . . . 0.0 109.277 -179.957 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 1.7 m-85 -83.42 -18.29 39.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 111.017 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.432 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -53.91 -19.83 5.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.559 1.162 . . . . 0.0 109.295 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.495 ' CG ' ' O ' ' A' ' 20' ' ' LEU . 0.0 OUTLIER -92.88 -37.2 12.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.59 1.181 . . . . 0.0 109.304 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' TRP . . . . . 0.892 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 24.4 m0 -67.09 165.78 15.18 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 133.15 -96.35 0.3 Allowed Glycine 0 CA--C 1.532 1.1 0 O-C-N 124.493 1.121 . . . . 0.0 110.972 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 N-CA-C 108.034 -1.099 . . . . 0.0 108.034 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 2.7 tmtp? . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.241 -0.652 . . . . 0.0 109.241 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 7.4 t -84.24 -57.43 3.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.444 1.09 . . . . 0.0 109.983 -179.959 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.566 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 4.9 t -160.81 -70.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.97 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.566 ' HB2' ' O ' ' A' ' 3' ' ' SER . . . 172.08 122.56 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.512 1.133 . . . . 0.0 109.262 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 4.4 m-85 -129.82 73.76 1.55 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.529 1.143 . . . . 0.0 111.039 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 19.5 t -94.9 150.6 20.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.965 -179.942 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -93.06 -40.94 10.24 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.59 1.181 . . . . 0.0 109.376 179.935 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.609 ' NE2' HG22 ' A' ' 17' ' ' VAL . 0.2 OUTLIER 65.32 121.36 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.432 1.083 . . . . 0.0 110.299 179.972 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 4.7 mtp -161.01 -54.2 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.478 1.112 . . . . 0.0 110.954 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.664 ' O ' ' HB2' ' A' ' 11' ' ' ALA . . . -37.8 -83.08 0.01 OUTLIER Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.447 1.092 . . . . 0.0 110.956 -179.931 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.664 ' HB2' ' O ' ' A' ' 10' ' ' GLY . . . 163.6 -41.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 0.755 . . . . 0.0 109.308 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 33.0 m -71.07 -49.22 46.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.445 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.463 ' O ' ' N ' ' A' ' 16' ' ' GLN . . . -42.36 -45.53 4.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.275 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.59 ' O ' HG23 ' A' ' 17' ' ' VAL . 1.9 mp -41.06 -46.31 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.304 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.82 ' O ' ' HG3' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -61.66 -45.22 94.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 -179.941 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . 0.477 ' CG ' ' HE2' ' A' ' 19' ' ' LYS . 24.1 mt-30 -53.17 -18.95 2.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.43 1.081 . . . . 0.0 110.303 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.609 HG22 ' NE2' ' A' ' 8' ' ' GLN . 57.9 t -49.34 -50.04 16.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.329 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.82 ' HG3' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -65.82 -29.54 70.03 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.486 1.116 . . . . 0.0 109.288 179.974 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . 0.477 ' HE2' ' CG ' ' A' ' 16' ' ' GLN . 0.0 OUTLIER -64.72 -23.18 67.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.409 1.068 . . . . 0.0 109.353 179.978 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.931 ' O ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -91.49 -15.31 28.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 0.0 109.277 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -79.41 -19.08 50.9 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.483 1.114 . . . . 0.0 110.922 -179.911 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.442 ' CE ' ' HB3' ' A' ' 23' ' ' LYS . 0.1 OUTLIER -53.03 -20.44 3.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.296 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.497 ' HD2' ' CD1' ' A' ' 24' ' ' TRP . 0.0 OUTLIER -95.11 -34.81 12.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 109.287 179.98 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' TRP . . . . . 0.683 ' CZ2' HD11 ' A' ' 20' ' ' LEU . 40.9 m0 -68.27 -61.58 1.78 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.528 1.143 . . . . 0.0 108.033 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 83.62 -174.58 51.82 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.508 1.13 . . . . 0.0 110.999 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' TRP . . . . . . . . . . . . . 14.4 t90 . . . . . 0 C--N 1.325 -0.483 0 N-CA-C 108.041 -1.096 . . . . 0.0 108.041 -179.986 . . . . . . . . 0 0 . 1 stop_ save_