data_2m7a_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 2m7a _Structure_validation_residue.Date_analyzed 2016-10-08 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 ' 16' ' ' GLN . . . . . . . . . . . . . 1.9 mp0 . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 110.345 -0.243 . . . . 0.0 110.345 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 62.3 mm-40 -51.1 -34.72 31.71 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 110.325 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 52.7 mm-40 -69.07 -31.47 70.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 110.302 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 59.7 t90 -64.62 -40.88 96.25 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 108.026 179.939 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -55.33 -47.25 75.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 109.245 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' MET . . . . . 0.438 ' CE ' HD13 ' A' ' 40' ' ' ILE . 82.9 mtp -50.95 -32.3 20.46 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 0.0 111.016 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 16.0 tt0 -40.57 -72.03 0.07 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.563 1.165 . . . . 0.0 110.291 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' THR . . . . . 0.474 ' HB ' ' CD1' ' A' ' 57' ' ' LEU . 4.8 m -74.51 -56.15 5.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 110.383 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.49 ' CD1' ' HA3' ' A' ' 54' ' ' GLY . 4.8 tt -37.64 -64.48 0.38 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' MET . . . . . 0.41 ' CE ' HD13 ' A' ' 30' ' ' LEU . 0.5 OUTLIER -72.36 -29.52 63.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 110.978 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -67.14 -8.83 52.09 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.458 1.099 . . . . 0.0 110.994 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' SER . . . . . 0.468 ' CB ' HD12 ' A' ' 53' ' ' LEU . 0.9 OUTLIER -65.07 -8.94 18.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 0.767 . . . . 0.0 109.954 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.18 9.21 54.16 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.535 1.147 . . . . 0.0 111.034 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.408 ' CG2' ' HB2' ' A' ' 50' ' ' ALA . 68.6 t -73.29 -46.38 50.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.543 0.79 . . . . 0.0 109.298 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.661 ' CD1' ' CE1' ' A' ' 81' ' ' TYR . 54.3 mt -104.59 178.58 4.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.549 1.156 . . . . 0.0 109.286 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -124.15 131.59 53.55 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 109.264 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 23.3 ptt85 -125.2 152.15 44.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 110.278 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 36.9 t -89.9 137.67 32.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 108.292 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 34.9 ttt180 -60.93 -23.85 65.59 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.548 1.155 . . . . 0.0 110.269 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 94.0 mt -91.06 -19.58 7.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.267 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' HIS . . . . . 0.468 ' HB2' ' CG1' ' A' ' 39' ' ' VAL . 1.4 m-70 -124.58 104.41 8.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.631 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 1.8 m120 -96.66 -9.01 30.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 33.9 t0 -106.72 17.34 23.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 1.099 . . . . 0.0 109.264 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.468 ' CG1' ' HB2' ' A' ' 36' ' ' HIS . 0.3 OUTLIER -115.37 149.15 17.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 109.314 179.957 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' ILE . . . . . 0.641 ' CG2' ' CD1' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -125.97 126.47 69.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.317 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 2.3 mt -117.49 143.55 45.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 109.306 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -81.21 134.75 35.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 109.319 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 1.4 t -110.81 -42.66 3.97 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.524 1.14 . . . . 0.0 110.034 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 93.52 29.7 9.83 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.497 1.123 . . . . 0.0 111.003 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 14.2 t30 -95.51 175.34 6.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 0.776 . . . . 0.0 109.283 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -50.33 103.95 0.06 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.295 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.48 -29.83 57.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.319 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 74.4 m -51.95 -46.45 64.76 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.975 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 4.0 p -61.1 -44.03 97.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.971 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.408 ' HB2' ' CG2' ' A' ' 29' ' ' VAL . . . -57.68 -50.19 74.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.27 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.584 ' CE1' HG13 ' A' ' 77' ' ' ILE . 30.8 m-85 -53.96 -46.88 71.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 110.969 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 42.5 mttt -61.11 -49.67 76.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 109.313 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.468 HD12 ' CB ' ' A' ' 27' ' ' SER . 4.0 mt -57.97 -35.38 71.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' GLY . . . . . 0.576 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -65.07 -47.87 77.04 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.526 1.141 . . . . 0.0 111.018 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.424 ' OG1' ' CD2' ' A' ' 70' ' ' LEU . 1.1 m -67.16 -33.79 76.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 0.772 . . . . 0.0 110.375 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 2.4 t80 -62.44 -52.0 65.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.126 . . . . 0.0 111.021 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.474 ' CD1' ' HB ' ' A' ' 23' ' ' THR . 6.0 tt -69.65 -49.28 55.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.324 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 58' ' ' TYR . . . . . 0.576 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 1.5 m-85 -44.23 -51.49 8.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 110.996 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 37.2 tt0 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 110.306 -179.986 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.424 ' CD2' ' OG1' ' A' ' 55' ' ' THR . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 9.5 t -51.19 -31.57 20.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 110.42 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.9 tp10 -58.47 -51.3 70.45 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.485 1.116 . . . . 0.0 110.321 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . 0.564 ' HB3' ' CE2' ' A' ' 58' ' ' TYR . . . -63.97 -51.73 62.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 109.288 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 74' ' ' ARG . . . . . 0.538 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 19.8 ttp180 -54.08 -35.82 62.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 75' ' ' ASP . . . . . 0.415 ' HA ' ' HB3' ' A' ' 78' ' ' LYS . 30.6 t0 -75.23 -29.43 60.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.262 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -63.04 -51.87 65.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.094 . . . . 0.0 109.276 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . 0.644 ' O ' ' CD1' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -76.69 -36.4 26.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 109.268 -179.973 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . 0.538 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 21.8 tptp -65.29 -30.6 71.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 109.294 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 79' ' ' ASP . . . . . 0.406 ' O ' ' N ' ' A' ' 83' ' ' SER . 6.3 t70 -77.15 -51.89 10.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 109.297 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -59.67 -46.24 89.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 109.336 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.661 ' CE1' ' CD1' ' A' ' 30' ' ' LEU . 3.1 m-85 -60.65 -49.71 76.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 110.963 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 18.5 tt0 -69.68 -24.36 63.58 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 110.329 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.406 ' N ' ' O ' ' A' ' 79' ' ' ASP . 2.8 m -69.7 -47.65 62.44 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 110.02 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 84' ' ' TYR . . . . . 0.641 ' CD1' ' CG2' ' A' ' 40' ' ' ILE . 61.8 m-85 -95.49 -4.82 44.22 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 0.0 111.052 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 85' ' ' CYS . . . . . 0.46 ' N ' ' O ' ' A' ' 81' ' ' TYR . 1.4 t -50.07 139.68 13.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 108.339 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 102.64 0.83 49.63 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.464 1.103 . . . . 0.0 111.018 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -126.3 120.72 57.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.451 0.736 . . . . 0.0 109.311 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 33.5 p-10 -110.12 -2.15 17.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.292 -179.999 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 15.3 mm100 . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.28 -0.267 . . . . 0.0 110.28 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -63.66 -35.98 82.32 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.27 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 63.3 mm-40 -58.13 -31.36 67.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 110.298 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 27.4 t90 -53.88 -40.66 66.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 0.0 108.026 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.584 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -63.72 -47.5 80.84 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.556 1.16 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -50.6 -32.1 17.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.135 . . . . 0.0 110.999 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -46.45 -72.51 0.05 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 1.098 . . . . 0.0 110.296 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' THR . . . . . 0.457 ' HB ' ' CD1' ' A' ' 57' ' ' LEU . 1.0 OUTLIER -75.08 -53.64 8.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 110.425 179.926 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.452 ' CD1' ' HA3' ' A' ' 54' ' ' GLY . 3.9 tt -37.75 -64.55 0.38 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.261 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' MET . . . . . 0.478 ' CE ' HD12 ' A' ' 30' ' ' LEU . 0.2 OUTLIER -73.64 -30.59 63.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 0.0 110.988 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -66.04 -8.82 44.67 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.455 1.097 . . . . 0.0 110.982 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' SER . . . . . 0.47 ' CB ' HD13 ' A' ' 53' ' ' LEU . 56.1 p -63.6 -10.74 20.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 0.771 . . . . 0.0 110.024 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 97.73 5.43 57.64 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.497 1.123 . . . . 0.0 111.018 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.449 HG11 ' CB ' ' A' ' 50' ' ' ALA . 53.8 t -73.09 -46.48 50.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.516 0.774 . . . . 0.0 109.264 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.566 HD13 ' CE1' ' A' ' 81' ' ' TYR . 95.6 mt -100.52 178.2 4.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.317 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -125.03 131.08 53.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 8.3 ttp180 -125.5 141.23 52.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.321 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.432 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 46.5 t -89.95 136.69 32.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 108.308 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 1.1 tmm_? -57.41 -24.12 53.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.094 . . . . 0.0 110.344 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 5.1 mp -92.05 -19.52 6.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.0 109.344 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' HIS . . . . . 0.432 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 2.8 m-70 -120.81 104.42 9.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.628 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' ASN . . . . . 0.421 ' N ' HD21 ' A' ' 37' ' ' ASN . 1.2 m-80 -97.55 -27.73 14.28 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.276 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -89.96 5.42 46.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.296 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.419 ' HB ' ' CB ' ' A' ' 36' ' ' HIS . 39.7 t -105.35 143.59 16.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.44 1.087 . . . . 0.0 109.315 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' ILE . . . . . 0.705 ' CG2' ' CE2' ' A' ' 84' ' ' TYR . 0.0 OUTLIER -125.53 123.89 65.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 109.279 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 4.5 mt -112.68 158.27 20.24 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 48.0 t0 -94.78 136.53 34.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.337 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' SER . . . . . 0.437 ' CB ' ' O ' ' A' ' 29' ' ' VAL . 3.1 t -94.97 -43.31 8.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.45 1.094 . . . . 0.0 110.021 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.31 32.51 4.88 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.521 1.138 . . . . 0.0 111.035 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 4.4 t-20 -112.65 176.53 4.98 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 0.746 . . . . 0.0 109.258 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 33.2 p-10 -55.92 104.92 0.15 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.512 ' O ' ' CD1' ' A' ' 51' ' ' TYR . . . -69.63 -22.83 63.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.138 . . . . 0.0 109.312 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' SER . . . . . 0.551 ' HA ' ' CD2' ' A' ' 51' ' ' TYR . 25.0 t -53.38 -41.23 65.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.042 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 22.3 t -61.92 -51.45 68.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.019 179.925 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.449 ' CB ' HG11 ' A' ' 29' ' ' VAL . . . -51.87 -41.8 62.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 109.301 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.574 ' CE1' HG13 ' A' ' 77' ' ' ILE . 5.3 m-30 -62.04 -46.7 88.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 111.002 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 27.0 tptp -59.23 -46.85 87.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.47 HD13 ' CB ' ' A' ' 27' ' ' SER . 1.0 OUTLIER -66.25 -34.19 77.44 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.302 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' GLY . . . . . 0.545 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -63.73 -51.85 50.52 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.481 1.113 . . . . 0.0 110.992 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 87.0 m -66.81 -34.24 77.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 0.734 . . . . 0.0 110.357 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 1.9 t80 -59.6 -52.12 66.9 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.47 1.106 . . . . 0.0 111.003 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.457 ' CD1' ' HB ' ' A' ' 23' ' ' THR . 9.3 tt -70.92 -49.24 47.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.467 1.104 . . . . 0.0 109.282 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 58' ' ' TYR . . . . . 0.584 ' CE1' ' CB ' ' A' ' 20' ' ' ALA . 1.8 m-85 -46.79 -41.47 15.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 111.023 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . 0.401 ' C ' ' O ' ' A' ' 58' ' ' TYR . 28.4 tt0 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 110.312 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.443 ' CD1' ' O ' ' A' ' 70' ' ' LEU . 1.2 tp . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 74.6 m -54.58 -31.82 57.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 110.394 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -59.93 -50.73 72.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 110.31 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -63.73 -51.88 62.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.28 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 74' ' ' ARG . . . . . 0.52 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 0.5 OUTLIER -55.83 -34.56 65.49 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.506 1.129 . . . . 0.0 110.297 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 75' ' ' ASP . . . . . 0.432 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 3.0 t70 -75.9 -29.25 58.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.148 . . . . 0.0 109.345 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -64.29 -51.96 60.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.284 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . 0.646 ' O ' ' CD1' ' A' ' 81' ' ' TYR . 0.1 OUTLIER -75.15 -35.43 34.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 109.292 -179.982 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . 0.52 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 0.1 OUTLIER -68.99 -28.98 67.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.424 1.078 . . . . 0.0 109.344 179.962 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 79' ' ' ASP . . . . . 0.501 ' O ' ' CB ' ' A' ' 83' ' ' SER . 6.2 t0 -76.01 -49.55 17.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.149 . . . . 0.0 109.29 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -63.49 -48.17 78.72 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.646 ' CD1' ' O ' ' A' ' 77' ' ' ILE . 3.3 m-85 -56.77 -49.04 76.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.986 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 41.1 tt0 -75.54 -23.39 56.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 110.256 -179.95 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.501 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 29.0 t -79.38 -27.46 41.88 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 0.0 110.01 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 84' ' ' TYR . . . . . 0.705 ' CE2' ' CG2' ' A' ' 40' ' ' ILE . 35.5 m-85 -114.03 -0.15 14.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 0.0 110.99 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 85' ' ' CYS . . . . . 0.488 ' N ' ' O ' ' A' ' 81' ' ' TYR . 29.5 p -46.33 141.46 3.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.465 1.103 . . . . 0.0 108.264 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 99.38 -32.04 7.62 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.496 1.122 . . . . 0.0 111.035 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 12.5 mt -81.76 93.96 2.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.508 0.77 . . . . 0.0 109.282 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 8.2 p-10 -81.34 -36.81 29.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.303 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 73.7 m-20 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.264 -179.971 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 34.7 mt-30 . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 110.324 -0.25 . . . . 0.0 110.324 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -51.09 -40.2 57.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.518 1.137 . . . . 0.0 110.314 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 15.9 tt0 -61.86 -31.6 71.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 110.296 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 11.6 t90 -62.07 -36.6 82.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 108.013 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.708 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -70.59 -46.57 63.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 85.2 mtp -50.75 -24.54 3.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 111.021 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 4.2 tt0 -43.36 -72.9 0.05 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.317 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' THR . . . . . 0.461 HG23 ' CD2' ' A' ' 57' ' ' LEU . 10.1 t -74.45 -52.05 13.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 110.393 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.49 ' CD1' ' HA3' ' A' ' 54' ' ' GLY . 9.7 tt -38.61 -61.9 0.66 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.267 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' MET . . . . . 0.472 ' CE ' HD11 ' A' ' 30' ' ' LEU . 0.6 OUTLIER -71.56 -32.83 68.53 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.137 . . . . 0.0 110.958 -179.968 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . 0.421 ' N ' ' HG2' ' A' ' 25' ' ' MET . . . -63.18 -11.31 38.62 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.553 1.158 . . . . 0.0 111.019 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 16.7 m -63.73 -9.57 15.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 0.764 . . . . 0.0 110.006 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.15 4.91 57.42 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.536 1.147 . . . . 0.0 111.022 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.468 ' CG2' ' HB1' ' A' ' 50' ' ' ALA . 19.0 t -73.49 -46.3 49.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.505 0.768 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.58 HD12 ' CE1' ' A' ' 81' ' ' TYR . 72.8 mt -101.62 178.27 4.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -125.3 139.5 53.64 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 109.265 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 4.7 ptm180 -125.01 116.41 22.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 110.297 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.557 ' CB ' ' CE1' ' A' ' 36' ' ' HIS . 0.5 OUTLIER -66.41 128.88 37.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 108.316 179.976 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 5.9 ptp85 -61.64 -22.79 65.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 110.347 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' ILE . . . . . 0.432 ' CG2' ' CD2' ' A' ' 36' ' ' HIS . 2.9 tt -77.77 -19.37 13.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.095 . . . . 0.0 109.293 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' HIS . . . . . 0.557 ' CE1' ' CB ' ' A' ' 33' ' ' CYS . 1.6 p80 -157.59 111.48 2.58 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.458 1.099 . . . . 0.0 109.61 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 34.2 m120 -89.0 -8.51 53.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.305 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 20.1 t70 -88.38 13.05 12.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -124.4 155.49 32.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' ILE . . . . . 0.699 ' CG2' ' CD1' ' A' ' 84' ' ' TYR . 0.1 OUTLIER -124.08 141.39 44.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 109.306 179.989 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . 0.425 ' N ' HG12 ' A' ' 40' ' ' ILE . 4.9 mp -119.99 136.31 54.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.554 1.159 . . . . 0.0 109.364 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . 0.491 ' O ' ' CB ' ' A' ' 88' ' ' ASP . 2.2 m-20 -87.12 105.01 16.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 39.6 t -88.51 -38.67 14.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.562 1.164 . . . . 0.0 110.018 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.18 3.18 51.3 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.537 1.148 . . . . 0.0 111.01 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 8.3 m120 -58.59 162.74 3.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 0.772 . . . . 0.0 109.277 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 94.8 m-20 -54.03 107.4 0.26 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.135 . . . . 0.0 109.318 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.25 -13.57 60.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 2.6 p -52.93 -50.13 64.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.969 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 19.9 m -62.83 -29.09 70.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.006 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.468 ' HB1' ' CG2' ' A' ' 29' ' ' VAL . . . -72.07 -39.56 68.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.111 . . . . 0.0 109.303 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.563 ' CD1' HD11 ' A' ' 77' ' ' ILE . 36.6 m-85 -70.73 -47.17 61.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.122 . . . . 0.0 111.017 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.87 -49.92 74.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 0.0 109.282 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 3.0 tm? -69.02 -34.03 74.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.297 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' GLY . . . . . 0.49 ' HA3' ' CD1' ' A' ' 24' ' ' LEU . . . -60.77 -53.76 42.6 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.445 1.091 . . . . 0.0 111.04 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.432 ' OG1' ' CD1' ' A' ' 70' ' ' LEU . 8.5 m -64.89 -35.75 82.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.523 0.778 . . . . 0.0 110.367 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 56' ' ' TYR . . . . . 0.4 ' O ' ' O ' ' A' ' 59' ' ' GLN . 1.2 t80 -56.55 -49.37 75.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.174 . . . . 0.0 110.975 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.461 ' CD2' HG23 ' A' ' 23' ' ' THR . 1.3 tp -74.29 -49.36 23.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.286 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 58' ' ' TYR . . . . . 0.708 ' CE1' ' CB ' ' A' ' 20' ' ' ALA . 2.8 m-85 -52.28 -33.43 41.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 111.051 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . 0.424 ' C ' ' NE2' ' A' ' 59' ' ' GLN . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 110.28 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.496 ' CD1' ' O ' ' A' ' 70' ' ' LEU . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.279 -0.637 . . . . 0.0 109.279 . . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 6.5 m -59.14 -32.39 69.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.398 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 34.6 mm-40 -68.69 -50.66 49.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 110.278 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . 0.563 ' HB2' ' CD2' ' A' ' 58' ' ' TYR . . . -60.11 -47.83 84.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.559 1.162 . . . . 0.0 109.339 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 74' ' ' ARG . . . . . 0.511 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 0.0 OUTLIER -62.29 -33.4 74.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 110.335 179.983 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -71.48 -30.72 66.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.137 . . . . 0.0 109.304 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -69.14 -51.15 41.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.252 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . 0.614 ' O ' ' CD1' ' A' ' 81' ' ' TYR . 0.6 OUTLIER -72.37 -29.79 32.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.332 179.979 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 23.6 ttpt -69.35 -38.27 78.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 79' ' ' ASP . . . . . 0.44 ' O ' ' N ' ' A' ' 83' ' ' SER . 10.1 t0 -75.82 -42.67 49.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -62.44 -51.15 68.66 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.525 1.141 . . . . 0.0 109.281 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.614 ' CD1' ' O ' ' A' ' 77' ' ' ILE . 3.6 m-85 -58.19 -49.73 76.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.43 1.081 . . . . 0.0 111.013 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 8.8 tt0 -71.3 -23.99 62.05 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.47 1.106 . . . . 0.0 110.323 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.44 ' N ' ' O ' ' A' ' 79' ' ' ASP . 3.1 m -66.25 -47.75 72.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 110.012 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 84' ' ' TYR . . . . . 0.699 ' CD1' ' CG2' ' A' ' 40' ' ' ILE . 68.7 m-85 -100.95 -3.25 29.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 111.017 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 85' ' ' CYS . . . . . 0.469 ' N ' ' O ' ' A' ' 81' ' ' TYR . 0.5 OUTLIER -41.34 130.37 2.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 108.283 -179.962 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.55 -24.66 23.51 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.557 1.161 . . . . 0.0 110.997 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 87' ' ' ILE . . . . . 0.407 ' CD1' ' O ' ' A' ' 84' ' ' TYR . 3.7 mp -107.15 109.68 29.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.556 0.798 . . . . 0.0 109.272 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . 0.491 ' CB ' ' O ' ' A' ' 42' ' ' ASP . 9.0 p-10 -112.4 -33.08 6.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 109.272 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 26.4 m-20 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.342 179.98 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 32.0 mt-30 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.368 -0.234 . . . . 0.0 110.368 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 13.2 mm-40 -65.02 -48.36 74.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.533 1.146 . . . . 0.0 110.284 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 3.4 tt0 -69.2 -38.98 78.91 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.15 . . . . 0.0 110.287 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 58.8 t90 -57.34 -33.81 68.14 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.418 ' HB2' ' CE1' ' A' ' 58' ' ' TYR . . . -67.56 -36.64 81.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.286 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' MET . . . . . 0.471 ' HG3' ' CB ' ' A' ' 25' ' ' MET . 2.4 tpp -58.1 -14.75 7.41 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.546 1.154 . . . . 0.0 111.027 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . 0.464 ' C ' ' O ' ' A' ' 21' ' ' MET . 17.6 tt0 -33.86 -84.99 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 110.314 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' THR . . . . . 0.479 ' O ' ' C ' ' A' ' 24' ' ' LEU . 2.0 m -62.98 -54.35 39.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 110.451 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.502 ' CD1' ' HA3' ' A' ' 54' ' ' GLY . 8.7 tt -34.51 -73.1 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 109.318 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' MET . . . . . 0.475 ' CE ' HD13 ' A' ' 30' ' ' LEU . 23.5 ttm -64.73 -33.98 77.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 110.996 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -57.64 -16.33 22.4 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.544 1.153 . . . . 0.0 111.031 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 22.4 m -63.24 -12.55 29.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 0.783 . . . . 0.0 110.063 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 96.86 19.91 25.46 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.527 1.142 . . . . 0.0 110.964 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.499 ' CG2' ' CB ' ' A' ' 50' ' ' ALA . 7.2 t -73.27 -46.87 48.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.538 0.787 . . . . 0.0 109.238 -179.939 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.668 ' CD1' ' CE1' ' A' ' 81' ' ' TYR . 26.5 mt -112.11 178.54 4.27 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.0 109.294 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -120.08 130.85 54.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 109.291 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 8.9 ptt-85 -125.78 155.77 40.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 110.289 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.413 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 18.1 t -90.02 138.44 31.5 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 0.0 108.277 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 2.8 mmm180 -61.75 -26.0 67.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.144 . . . . 0.0 110.296 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' ILE . . . . . 0.566 HG22 ' CE1' ' A' ' 36' ' ' HIS . 1.5 tp -91.54 -19.07 7.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 109.252 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' HIS . . . . . 0.566 ' CE1' HG22 ' A' ' 35' ' ' ILE . 12.2 m-70 -119.3 104.25 10.22 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.598 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 9.2 t-20 -97.72 -12.97 21.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.262 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.9 p30 -104.27 17.52 23.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.467 ' CG1' ' HB2' ' A' ' 36' ' ' HIS . 0.3 OUTLIER -118.88 146.47 23.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 109.268 179.973 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' ILE . . . . . 0.568 HG21 ' CD2' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -125.92 130.16 72.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.526 1.141 . . . . 0.0 109.265 -179.981 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 4.6 mt -118.67 147.64 43.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.519 1.137 . . . . 0.0 109.279 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . 0.466 ' HA ' ' CD2' ' A' ' 30' ' ' LEU . 3.2 p30 -89.93 119.69 30.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.279 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 8.4 m -97.7 -45.33 6.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 110.014 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.23 30.44 5.67 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.502 1.126 . . . . 0.0 111.014 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 30.9 m120 -91.39 172.09 8.76 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 0.77 . . . . 0.0 109.348 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.26 102.31 0.38 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.283 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.4 ' HB2' ' CE2' ' A' ' 51' ' ' TYR . . . -66.24 -17.11 64.54 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.479 1.112 . . . . 0.0 109.265 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 8.0 t -52.78 -31.99 41.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.025 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 7.4 t -73.07 -34.17 66.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 110.023 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.499 ' CB ' ' CG2' ' A' ' 29' ' ' VAL . . . -71.55 -38.47 71.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.463 1.102 . . . . 0.0 109.339 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.587 ' CE1' HD12 ' A' ' 77' ' ' ILE . 57.0 m-85 -72.06 -47.2 53.29 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 0.0 110.968 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' LYS . . . . . 0.469 ' CG ' ' N ' ' A' ' 53' ' ' LEU . 5.7 ptmm? -64.42 -50.02 69.25 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.469 ' N ' ' CG ' ' A' ' 52' ' ' LYS . 2.8 tm? -70.92 -32.28 69.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' GLY . . . . . 0.546 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -63.32 -50.22 64.38 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.495 1.122 . . . . 0.0 110.99 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.44 ' OG1' ' CD1' ' A' ' 70' ' ' LEU . 1.0 OUTLIER -67.28 -37.87 84.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 0.775 . . . . 0.0 110.415 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 55.5 t80 -56.74 -50.15 73.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.986 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 3.1 tt -72.3 -49.24 36.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.283 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 58' ' ' TYR . . . . . 0.576 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 2.3 m-85 -50.37 -29.63 10.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 110.995 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . 0.426 ' NE2' ' O ' ' A' ' 55' ' ' THR . 2.7 mp0 . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.518 1.136 . . . . 0.0 110.339 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.44 ' CD1' ' OG1' ' A' ' 55' ' ' THR . 1.3 tp . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 71' ' ' THR . . . . . 0.49 ' O ' ' CB ' ' A' ' 75' ' ' ASP . 13.2 t -58.26 -31.6 67.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.555 1.159 . . . . 0.0 110.393 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.8 tp10 -68.46 -41.31 80.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 110.313 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . 0.576 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -69.75 -51.72 31.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 74' ' ' ARG . . . . . 0.566 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 0.0 OUTLIER -63.59 -29.68 70.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 110.298 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 75' ' ' ASP . . . . . 0.49 ' CB ' ' O ' ' A' ' 71' ' ' THR . 3.5 t70 -76.2 -33.0 59.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.341 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -67.29 -51.39 53.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 109.286 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . 0.618 ' O ' ' CD1' ' A' ' 81' ' ' TYR . 29.8 pt -70.54 -30.36 42.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 0.0 109.308 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . 0.502 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 7.4 ttpt -69.74 -33.3 72.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 109.279 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 79' ' ' ASP . . . . . 0.433 ' O ' ' N ' ' A' ' 83' ' ' SER . 16.2 t0 -72.3 -51.34 21.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.293 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -61.15 -51.29 69.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.128 . . . . 0.0 109.306 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.668 ' CE1' ' CD1' ' A' ' 30' ' ' LEU . 3.4 m-30 -52.51 -49.58 64.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 111.041 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -74.24 -24.15 59.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.285 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.433 ' N ' ' O ' ' A' ' 79' ' ' ASP . 46.8 t -78.55 -24.96 45.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 0.0 110.003 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 84' ' ' TYR . . . . . 0.568 ' CD2' HG21 ' A' ' 40' ' ' ILE . 38.2 m-85 -111.44 -7.39 14.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 111.037 179.934 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 85' ' ' CYS . . . . . 0.462 ' N ' ' O ' ' A' ' 81' ' ' TYR . 15.6 t -49.34 140.15 10.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 108.29 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 106.81 2.48 36.85 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.468 1.105 . . . . 0.0 111.002 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 11.9 mt -120.87 104.33 15.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.505 0.768 . . . . 0.0 109.318 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 9.1 m-20 -79.18 -39.19 33.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.303 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.285 179.936 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 35.6 mt-30 . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 110.255 -0.276 . . . . 0.0 110.255 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -51.13 -41.7 60.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.257 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 51.0 mt-30 -57.9 -32.02 67.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 110.305 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 37.1 t90 -64.83 -37.94 89.29 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 107.972 -1.121 . . . . 0.0 107.972 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.404 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -63.03 -42.31 99.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 109.358 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' MET . . . . . 0.466 ' CE ' HD12 ' A' ' 40' ' ' ILE . 81.3 mtp -50.71 -21.03 1.42 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.105 . . . . 0.0 111.01 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 10.6 tt0 -41.52 -83.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.09 . . . . 0.0 110.318 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' THR . . . . . 0.465 ' CG2' ' HG ' ' A' ' 57' ' ' LEU . 5.8 t -65.8 -49.89 66.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 110.374 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.497 HD11 ' CD1' ' A' ' 77' ' ' ILE . 9.5 tt -38.43 -68.38 0.16 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 109.294 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' MET . . . . . 0.469 ' CE ' ' HB ' ' A' ' 40' ' ' ILE . 0.9 OUTLIER -73.57 -24.05 60.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 111.048 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -70.85 -8.25 63.61 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.539 1.15 . . . . 0.0 111.017 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 17.2 t -63.38 -9.36 11.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 0.768 . . . . 0.0 110.006 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.06 6.98 56.69 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.562 1.164 . . . . 0.0 110.99 179.937 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.445 HG12 ' CB ' ' A' ' 50' ' ' ALA . 21.7 t -73.31 -46.05 50.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.493 0.761 . . . . 0.0 109.283 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.657 ' CD1' ' CE1' ' A' ' 81' ' ' TYR . 21.6 mt -102.3 178.18 4.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -123.92 138.32 54.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.135 . . . . 0.0 109.326 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.8 mpp_? -125.07 155.58 39.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 110.259 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 39.3 t -86.04 135.98 33.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 108.319 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 16.9 tpt85 -57.49 -19.43 24.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.093 . . . . 0.0 110.304 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 2.5 mm -100.52 -19.52 5.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 109.286 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' HIS . . . . . 0.469 ' HB3' ' CG2' ' A' ' 39' ' ' VAL . 4.2 m-70 -117.36 104.21 10.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.598 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 4.7 m-80 -98.13 -8.38 27.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.258 -179.942 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 18.6 p-10 -106.15 -15.12 14.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.469 ' CG2' ' HB3' ' A' ' 36' ' ' HIS . 76.4 t -86.46 155.47 3.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 109.306 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' ILE . . . . . 0.585 HG23 ' CD2' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -123.61 140.06 48.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.105 . . . . 0.0 109.299 179.964 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 1.1 mt -132.39 146.65 52.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -73.95 126.0 29.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 109.287 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 1.2 t -103.27 -52.43 3.02 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.457 1.098 . . . . 0.0 110.025 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 98.06 36.55 4.67 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.49 1.119 . . . . 0.0 111.048 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 3.8 m120 -105.02 169.96 8.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 0.792 . . . . 0.0 109.28 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 27.4 t0 -53.44 101.17 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.454 1.096 . . . . 0.0 109.255 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.539 ' O ' ' CD2' ' A' ' 51' ' ' TYR . . . -73.44 -11.42 60.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.296 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 22.4 t -58.58 -41.26 85.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 109.973 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 63.8 m -73.8 -25.35 60.07 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.538 1.149 . . . . 0.0 110.018 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.445 ' CB ' HG12 ' A' ' 29' ' ' VAL . . . -72.09 -50.33 29.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 0.0 109.29 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.539 ' CD2' ' O ' ' A' ' 47' ' ' ALA . 21.9 m-85 -65.01 -41.82 94.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 111.028 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' LYS . . . . . 0.47 ' CG ' ' N ' ' A' ' 53' ' ' LEU . 7.0 ptmt -63.64 -49.77 71.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 109.299 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.47 ' N ' ' CG ' ' A' ' 52' ' ' LYS . 2.2 tm? -68.04 -29.47 68.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.308 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' GLY . . . . . 0.593 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -68.42 -47.1 59.63 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.504 1.127 . . . . 0.0 111.002 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 23.3 p -64.48 -42.98 95.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 0.749 . . . . 0.0 110.426 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 12.1 m-30 -62.0 -42.07 98.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 110.957 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.499 ' CD1' ' C ' ' A' ' 57' ' ' LEU . 0.0 OUTLIER -76.09 -30.27 58.24 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 58' ' ' TYR . . . . . 0.593 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 2.8 m-85 -76.13 -28.63 57.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 111.026 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 49.2 mt-30 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 110.285 179.989 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.347 -0.612 . . . . 0.0 109.347 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 71' ' ' THR . . . . . 0.412 ' HA ' ' NE ' ' A' ' 74' ' ' ARG . 4.7 t -57.46 -34.14 68.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 110.413 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 22.5 tt0 -70.01 -36.98 75.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 110.298 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -69.74 -51.5 33.64 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 109.305 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 74' ' ' ARG . . . . . 0.479 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 8.7 ptp180 -63.7 -28.58 69.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 4.4 t70 -75.93 -35.05 59.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 0.0 109.248 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -67.55 -44.16 78.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . 0.689 ' CG2' ' CE1' ' A' ' 81' ' ' TYR . 3.6 mt -75.62 -36.89 35.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.3 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . 0.479 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 20.3 tptt -70.86 -28.97 64.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 109.275 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 79' ' ' ASP . . . . . 0.497 ' O ' ' CB ' ' A' ' 83' ' ' SER . 0.1 OUTLIER -74.41 -47.74 32.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -66.15 -41.35 90.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.134 . . . . 0.0 109.286 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.689 ' CE1' ' CG2' ' A' ' 77' ' ' ILE . 3.6 m-30 -61.64 -52.92 62.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 111.018 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 15.0 tm-20 -72.23 -25.77 61.77 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 1.119 . . . . 0.0 110.311 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 9.3 t -67.17 -39.05 86.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.145 . . . . 0.0 110.007 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 84' ' ' TYR . . . . . 0.585 ' CD2' HG23 ' A' ' 40' ' ' ILE . 23.0 m-85 -102.71 -10.64 19.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 110.99 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 85' ' ' CYS . . . . . 0.452 ' N ' ' O ' ' A' ' 81' ' ' TYR . 1.5 t -43.83 140.43 1.94 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 108.295 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 105.33 -31.0 8.97 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.529 1.143 . . . . 0.0 111.0 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 5.2 mp -99.3 100.91 11.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.455 0.738 . . . . 0.0 109.309 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 51.2 p-10 -116.67 -1.64 12.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 0.0 109.345 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 12.8 t70 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 109.299 -179.996 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 34.6 mt-30 . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 110.321 -0.251 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -53.11 -35.23 59.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.138 . . . . 0.0 110.266 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 12.5 tt0 -56.88 -31.42 64.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 1.098 . . . . 0.0 110.297 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 11.1 t90 -55.43 -45.84 76.75 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.003 -1.11 . . . . 0.0 108.003 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -61.55 -33.93 74.69 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.533 1.145 . . . . 0.0 109.314 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' MET . . . . . 0.429 ' CE ' HD12 ' A' ' 40' ' ' ILE . 0.0 OUTLIER -59.88 -22.6 62.56 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.519 1.137 . . . . 0.0 110.972 -179.964 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . 0.457 ' CG ' ' N ' ' A' ' 23' ' ' THR . 6.3 pt20 -52.95 -44.43 67.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.306 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' THR . . . . . 0.457 ' N ' ' CG ' ' A' ' 22' ' ' GLN . 2.8 m -76.42 -64.45 1.1 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.12 . . . . 0.0 110.437 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.487 ' HB2' ' CA ' ' A' ' 54' ' ' GLY . 0.0 OUTLIER -37.11 -53.72 1.0 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' MET . . . . . 0.459 ' CE ' HD11 ' A' ' 30' ' ' LEU . 1.5 ptm -73.55 -34.51 65.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 111.005 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 23' ' ' THR . . . -66.3 -8.75 46.14 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.533 1.146 . . . . 0.0 110.998 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 50.7 m -63.4 -8.78 9.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 0.743 . . . . 0.0 109.992 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.71 3.79 57.13 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.542 1.151 . . . . 0.0 110.969 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.45 ' CG1' ' OH ' ' A' ' 81' ' ' TYR . 47.2 t -73.65 -46.53 47.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 0.759 . . . . 0.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.639 ' CD2' ' CZ ' ' A' ' 81' ' ' TYR . 86.2 mt -100.64 178.03 4.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.436 1.085 . . . . 0.0 109.278 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -124.98 131.22 53.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.323 179.932 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 10.3 ptm180 -125.45 153.12 43.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.281 -179.933 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.468 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 4.4 t -90.03 137.0 32.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 108.27 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 13.2 mmt85 -65.18 -10.87 34.8 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 110.301 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' ILE . . . . . 0.545 HG21 ' CE1' ' A' ' 36' ' ' HIS . 67.3 mt -107.3 -3.57 10.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.553 1.158 . . . . 0.0 109.279 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' HIS . . . . . 0.545 ' CE1' HG21 ' A' ' 35' ' ' ILE . 3.4 m-70 -144.32 115.14 7.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.59 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 19.0 t-20 -97.26 -8.39 29.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 12.0 p-10 -97.22 -8.38 30.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 109.299 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -84.98 133.17 29.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.44 1.088 . . . . 0.0 109.341 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' ILE . . . . . 0.688 ' CG2' ' CE2' ' A' ' 84' ' ' TYR . 1.4 tt -126.13 119.24 53.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.272 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 2.0 mt -112.24 154.37 25.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.52 1.138 . . . . 0.0 109.33 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 15.3 t0 -96.51 137.15 36.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 0.0 109.32 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 18.7 m -107.4 -39.72 5.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 110.046 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.58 -10.08 55.96 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.526 1.141 . . . . 0.0 111.015 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 5.8 m120 -62.69 168.37 3.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 0.745 . . . . 0.0 109.284 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 52.3 t0 -49.05 102.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.552 ' O ' ' CG ' ' A' ' 51' ' ' TYR . . . -76.61 -11.13 59.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.094 . . . . 0.0 109.315 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 2.1 t -63.09 -39.25 94.15 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 110.008 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 19.8 m -61.01 -54.99 38.12 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.556 1.16 . . . . 0.0 110.019 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -58.26 -51.16 70.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.634 ' CD1' ' CD1' ' A' ' 77' ' ' ILE . 13.7 m-30 -52.73 -34.81 54.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 110.978 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -67.21 -48.93 66.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.43 HD12 ' CB ' ' A' ' 23' ' ' THR . 3.0 tm? -58.34 -49.1 78.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.32 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' GLY . . . . . 0.511 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -65.58 -35.57 91.35 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.513 1.133 . . . . 0.0 110.982 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 1.2 m -57.19 -51.11 70.66 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.567 0.804 . . . . 0.0 110.405 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 10.1 t80 -73.02 -31.75 64.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 111.035 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 5.2 tt -73.03 -25.94 61.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 109.357 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 58' ' ' TYR . . . . . 0.511 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 6.4 m-85 -88.72 -31.74 18.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 111.039 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 4.7 pt20 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 110.317 179.966 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 3.8 m -53.52 -42.03 66.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.428 179.939 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 15.1 tm-20 -55.81 -50.62 70.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.107 . . . . 0.0 110.339 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . 0.455 ' HB3' ' CD2' ' A' ' 58' ' ' TYR . . . -57.96 -51.9 67.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.352 179.938 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 74' ' ' ARG . . . . . 0.497 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 29.6 mtp180 -52.93 -32.8 47.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.158 . . . . 0.0 110.286 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 75' ' ' ASP . . . . . 0.499 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 0.0 OUTLIER -75.93 -32.18 59.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.282 179.986 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -65.69 -51.12 61.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . 0.634 ' CD1' ' CD1' ' A' ' 51' ' ' TYR . 1.7 pt -71.42 -44.14 72.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.135 . . . . 0.0 109.291 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . 0.497 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 34.6 tttp -62.48 -32.51 73.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 79' ' ' ASP . . . . . 0.501 ' O ' ' CB ' ' A' ' 83' ' ' SER . 9.7 t70 -75.49 -38.59 59.4 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -64.28 -50.23 68.69 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 109.261 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.639 ' CZ ' ' CD2' ' A' ' 30' ' ' LEU . 5.3 m-85 -61.38 -45.52 94.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 110.995 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . 0.426 ' CG ' ' O ' ' A' ' 78' ' ' LYS . 7.1 mm-40 -74.03 -24.21 59.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 110.276 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.501 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 5.6 t -73.38 -47.67 40.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.016 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 84' ' ' TYR . . . . . 0.688 ' CE2' ' CG2' ' A' ' 40' ' ' ILE . 79.8 m-85 -99.43 3.33 45.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 111.018 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 85' ' ' CYS . . . . . 0.489 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -51.71 137.68 24.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 108.299 179.989 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 102.57 -0.91 49.37 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.511 1.132 . . . . 0.0 111.034 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 87' ' ' ILE . . . . . 0.463 ' CD1' ' HB3' ' A' ' 84' ' ' TYR . 0.5 OUTLIER -124.58 117.39 50.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.491 0.759 . . . . 0.0 109.244 179.987 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 5.6 t70 -113.35 -0.93 14.37 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 10.0 p30 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 179.998 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 97.8 mm-40 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.312 -0.255 . . . . 0.0 110.312 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 31.3 tt0 -56.88 -46.56 81.77 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.101 . . . . 0.0 110.324 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -59.95 -37.73 80.41 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.489 1.118 . . . . 0.0 110.32 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 26.1 t90 -62.73 -33.02 74.28 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.559 1.162 . . . . 0.0 107.983 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.46 ' HA ' ' CD2' ' A' ' 57' ' ' LEU . . . -74.99 -43.3 54.73 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.53 1.144 . . . . 0.0 109.267 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 22.9 mtp -53.36 -19.08 3.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 111.01 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 31.5 mt-30 -51.7 -82.76 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 1.139 . . . . 0.0 110.288 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' THR . . . . . 0.447 ' O ' ' N ' ' A' ' 26' ' ' GLY . 7.9 m -55.52 -52.53 63.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 110.377 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.599 ' CD2' ' CG2' ' A' ' 77' ' ' ILE . 0.8 OUTLIER -40.06 -50.45 2.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.556 1.16 . . . . 0.0 109.293 -179.956 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' MET . . . . . 0.486 ' CE ' HD13 ' A' ' 30' ' ' LEU . 10.4 ttm -70.55 -34.89 72.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 110.982 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . 0.447 ' N ' ' O ' ' A' ' 23' ' ' THR . . . -71.97 -9.0 70.33 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.498 1.124 . . . . 0.0 111.015 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 41.9 t -63.16 -18.67 63.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 0.757 . . . . 0.0 109.99 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 95.87 5.28 59.89 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.434 1.084 . . . . 0.0 111.029 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.501 ' CG1' ' OH ' ' A' ' 81' ' ' TYR . 43.6 t -73.14 -46.57 50.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.444 0.732 . . . . 0.0 109.285 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.569 HD11 ' CE1' ' A' ' 81' ' ' TYR . 25.0 mt -100.11 177.72 5.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.292 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -123.88 135.63 53.84 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 0.0 109.307 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 17.2 ttp180 -122.67 150.78 42.23 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.522 1.139 . . . . 0.0 110.319 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.594 ' CB ' ' CD2' ' A' ' 36' ' ' HIS . 16.4 m -83.72 131.68 34.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 108.323 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . 0.456 ' CD ' HG12 ' A' ' 35' ' ' ILE . 0.1 OUTLIER -61.02 -14.71 25.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.112 . . . . 0.0 110.275 -179.977 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' ILE . . . . . 0.535 HG22 ' CE1' ' A' ' 36' ' ' HIS . 2.4 mm -101.73 -11.67 8.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 109.277 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' HIS . . . . . 0.594 ' CD2' ' CB ' ' A' ' 33' ' ' CYS . 0.4 OUTLIER -133.9 108.09 8.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.624 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' ASN . . . . . 0.425 ' N ' HD21 ' A' ' 37' ' ' ASN . 2.0 m-80 -95.88 -8.44 34.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 109.312 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 72.6 m-20 -108.18 24.86 12.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 179.938 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -120.54 152.13 23.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.508 1.13 . . . . 0.0 109.258 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' ILE . . . . . 0.599 ' CG2' ' CE2' ' A' ' 84' ' ' TYR . 0.9 OUTLIER -123.91 120.21 59.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.562 1.164 . . . . 0.0 109.3 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -120.68 154.03 36.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 109.322 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 7.6 t70 -85.39 130.34 34.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.339 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 5.2 t -106.41 -53.44 2.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.992 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 101.38 36.49 3.81 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.479 1.112 . . . . 0.0 110.997 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 13.0 m-20 -101.38 177.42 4.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 0.768 . . . . 0.0 109.312 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 39.7 m-20 -48.98 104.87 0.07 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 109.299 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.553 ' CB ' ' CZ ' ' A' ' 51' ' ' TYR . . . -76.36 -21.49 56.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.276 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' SER . . . . . 0.407 ' HA ' ' CD2' ' A' ' 51' ' ' TYR . 52.6 m -59.09 -38.85 80.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.45 1.094 . . . . 0.0 110.001 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 9.7 t -64.51 -43.24 94.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 110.011 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.466 ' HB2' ' CG2' ' A' ' 29' ' ' VAL . . . -61.06 -50.26 74.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.578 1.174 . . . . 0.0 109.3 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.574 ' CE1' HG13 ' A' ' 77' ' ' ILE . 5.7 m-30 -53.69 -47.28 70.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 110.988 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 33.9 mttm -60.23 -49.29 78.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 1.129 . . . . 0.0 109.303 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.417 HD12 ' N ' ' A' ' 24' ' ' LEU . 1.6 tm? -59.09 -28.19 66.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 109.245 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' GLY . . . . . 0.595 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -73.56 -44.45 32.87 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.511 1.132 . . . . 0.0 111.021 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -64.33 -33.69 76.43 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 0.766 . . . . 0.0 110.379 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 3.7 t80 -71.7 -52.2 19.01 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.441 1.088 . . . . 0.0 111.004 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.46 ' CD2' ' HA ' ' A' ' 20' ' ' ALA . 6.0 tp -61.17 -49.35 77.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.275 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 58' ' ' TYR . . . . . 0.595 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 9.2 m-85 -60.61 -49.23 78.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.452 1.095 . . . . 0.0 111.028 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 66.1 mm-40 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.275 179.994 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 6.2 tp . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 6.3 m -62.71 -33.1 74.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 110.377 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 93.1 mt-10 -65.11 -51.28 62.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.294 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . 0.527 ' O ' ' CD1' ' A' ' 77' ' ' ILE . . . -63.14 -52.99 60.26 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.497 1.123 . . . . 0.0 109.303 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 74' ' ' ARG . . . . . 0.497 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 8.6 ptt180 -54.73 -32.2 59.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 110.275 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 70.9 m-20 -76.3 -30.05 57.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 109.267 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.42 -53.63 33.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.269 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . 0.631 ' O ' ' CD1' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -70.88 -31.56 45.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.12 . . . . 0.0 109.321 179.956 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . 0.497 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 9.2 tppt? -67.04 -34.29 77.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 1.084 . . . . 0.0 109.291 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 79' ' ' ASP . . . . . 0.415 ' O ' ' N ' ' A' ' 83' ' ' SER . 1.3 t70 -75.55 -50.11 16.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.264 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -58.53 -48.97 79.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.125 . . . . 0.0 109.313 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.631 ' CD1' ' O ' ' A' ' 77' ' ' ILE . 3.4 m-85 -57.7 -49.46 76.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 0.0 111.01 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 14.9 tt0 -70.25 -24.0 62.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 110.301 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.415 ' N ' ' O ' ' A' ' 79' ' ' ASP . 47.7 t -72.37 -47.71 47.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.993 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 84' ' ' TYR . . . . . 0.599 ' CE2' ' CG2' ' A' ' 40' ' ' ILE . 64.5 m-85 -95.65 -1.68 49.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 111.004 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 85' ' ' CYS . . . . . 0.455 ' N ' ' O ' ' A' ' 81' ' ' TYR . 0.1 OUTLIER -44.74 123.65 3.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.105 . . . . 0.0 108.339 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 106.38 -9.59 42.05 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.461 1.101 . . . . 0.0 111.03 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 87' ' ' ILE . . . . . 0.486 ' CD1' ' O ' ' A' ' 84' ' ' TYR . 4.5 mp -115.81 99.0 7.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.504 0.767 . . . . 0.0 109.31 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -110.76 -28.23 8.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.108 . . . . 0.0 109.309 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 3.1 p30 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.445 1.091 . . . . 0.0 109.326 179.984 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 10.6 mt-30 . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.229 -0.285 . . . . 0.0 110.229 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -52.19 -39.93 60.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 110.284 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 5.5 tp-100 -58.96 -34.05 71.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.425 1.078 . . . . 0.0 110.307 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 5.0 t90 -62.23 -32.69 73.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.559 1.162 . . . . 0.0 108.015 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.431 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -70.61 -46.87 62.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 109.297 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' MET . . . . . 0.476 ' CE ' HD11 ' A' ' 40' ' ' ILE . 0.0 OUTLIER -60.25 -20.43 58.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 111.008 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -46.02 -72.77 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.326 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' THR . . . . . 0.469 ' HB ' ' CD1' ' A' ' 57' ' ' LEU . 87.3 m -68.57 -52.83 27.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.563 1.165 . . . . 0.0 110.422 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.565 ' CD2' ' N ' ' A' ' 25' ' ' MET . 0.8 OUTLIER -36.28 -62.97 0.42 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.451 1.094 . . . . 0.0 109.337 179.96 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' MET . . . . . 0.565 ' N ' ' CD2' ' A' ' 24' ' ' LEU . 1.6 ptm -70.15 -29.69 66.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 0.0 110.977 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . 0.418 ' N ' ' O ' ' A' ' 23' ' ' THR . . . -65.07 -12.9 56.53 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.542 1.151 . . . . 0.0 110.959 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 93.6 p -63.93 -9.58 16.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 0.776 . . . . 0.0 110.009 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.06 12.75 45.1 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.508 1.13 . . . . 0.0 110.982 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.465 ' CG2' ' HB3' ' A' ' 49' ' ' SER . 2.1 t -73.53 -46.35 48.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.465 0.744 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.534 ' CD2' ' CZ ' ' A' ' 81' ' ' TYR . 6.1 mt -99.1 178.12 5.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -113.24 131.35 55.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.14 . . . . 0.0 109.326 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 34.7 mtm-85 -125.24 148.87 48.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 110.32 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.585 ' CB ' ' CE1' ' A' ' 36' ' ' HIS . 0.7 OUTLIER -90.13 137.95 31.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 108.305 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 5.9 mmm180 -73.79 -3.56 29.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.098 . . . . 0.0 110.27 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 2.1 mt -99.29 -19.6 5.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.313 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' HIS . . . . . 0.585 ' CE1' ' CB ' ' A' ' 33' ' ' CYS . 2.4 p80 -156.01 117.16 3.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 0.0 109.619 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 20.6 t-20 -94.15 -8.53 39.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 109.24 -179.954 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 4.2 p30 -85.38 8.57 18.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 109.331 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.485 ' CG1' ' CD1' ' A' ' 41' ' ' LEU . 0.9 OUTLIER -117.55 145.51 23.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.439 1.087 . . . . 0.0 109.276 -179.976 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' ILE . . . . . 0.647 ' CG2' ' CE2' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -122.22 126.72 74.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.285 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . 0.485 ' CD1' ' CG1' ' A' ' 39' ' ' VAL . 3.8 mp -120.08 137.41 54.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 0.0 109.305 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . 0.461 ' N ' ' O ' ' A' ' 87' ' ' ILE . 0.5 OUTLIER -68.8 122.35 18.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.098 . . . . 0.0 109.31 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 4.4 t -95.47 -54.25 3.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.947 -179.919 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 99.54 29.33 7.07 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.51 1.131 . . . . 0.0 111.019 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 2.6 t-20 -100.31 176.0 5.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 0.754 . . . . 0.0 109.353 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 8.8 m-20 -56.17 107.95 0.42 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.528 ' O ' ' CD1' ' A' ' 51' ' ' TYR . . . -76.42 -11.01 59.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.277 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 26.4 t -52.43 -33.72 45.28 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 110.021 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' SER . . . . . 0.465 ' HB3' ' CG2' ' A' ' 29' ' ' VAL . 0.6 OUTLIER -64.88 -48.74 73.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.981 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.477 ' HB3' ' CD2' ' A' ' 24' ' ' LEU . . . -68.69 -29.21 67.61 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 109.279 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.567 ' CE1' HD12 ' A' ' 77' ' ' ILE . 3.3 m-85 -67.49 -42.93 82.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.434 1.084 . . . . 0.0 110.964 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' LYS . . . . . 0.439 ' HG2' ' CE2' ' A' ' 56' ' ' TYR . 18.6 tttt -74.93 -49.8 18.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 109.33 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.424 HD12 ' N ' ' A' ' 24' ' ' LEU . 2.4 tm? -67.19 -27.92 67.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.244 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' GLY . . . . . 0.49 ' HA3' ' CD1' ' A' ' 24' ' ' LEU . . . -72.02 -55.12 7.4 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.478 1.112 . . . . 0.0 111.014 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 9.8 t -58.15 -38.5 76.72 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 0.746 . . . . 0.0 110.412 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 56' ' ' TYR . . . . . 0.439 ' CE2' ' HG2' ' A' ' 52' ' ' LYS . 1.8 m-85 -67.69 -43.48 80.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.153 . . . . 0.0 111.016 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.469 ' CD1' ' HB ' ' A' ' 23' ' ' THR . 3.5 tt -73.46 -24.9 60.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.46 1.1 . . . . 0.0 109.31 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 58' ' ' TYR . . . . . 0.576 ' CD2' ' CB ' ' A' ' 73' ' ' ALA . 4.5 m-85 -85.81 -27.52 25.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.972 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 65.5 mm-40 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 110.326 -179.991 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 4.3 tp . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 28.4 m -51.85 -31.83 29.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 110.42 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -60.63 -50.59 72.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.108 . . . . 0.0 110.314 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . 0.576 ' CB ' ' CD2' ' A' ' 58' ' ' TYR . . . -64.24 -51.57 63.0 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 109.314 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 74' ' ' ARG . . . . . 0.503 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 37.2 mtm180 -59.95 -29.02 68.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.543 1.152 . . . . 0.0 110.292 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 29.6 t70 -76.1 -33.1 59.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.261 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -65.92 -50.88 62.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 109.267 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . 0.567 HD12 ' CE1' ' A' ' 51' ' ' TYR . 2.5 pt -71.21 -40.86 74.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.238 -179.934 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . 0.503 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 51.1 tttt -56.48 -49.14 75.55 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 109.287 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 79' ' ' ASP . . . . . . . . . . . . . 74.1 m-20 -68.35 -33.6 74.58 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -60.93 -46.38 90.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.534 ' CZ ' ' CD2' ' A' ' 30' ' ' LEU . 2.8 m-85 -70.22 -39.11 75.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 111.025 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 26.2 mt-10 -66.49 -30.55 70.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 110.318 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 4.1 m -81.22 -47.53 13.28 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.981 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 84' ' ' TYR . . . . . 0.647 ' CE2' ' CG2' ' A' ' 40' ' ' ILE . 39.7 m-85 -93.61 16.7 13.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 111.005 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 85' ' ' CYS . . . . . 0.521 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -67.59 130.91 44.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.151 . . . . 0.0 108.297 179.978 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.86 -32.08 7.41 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.554 1.159 . . . . 0.0 110.984 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 87' ' ' ILE . . . . . 0.461 ' O ' ' N ' ' A' ' 42' ' ' ASP . 23.9 pt -95.93 100.7 11.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.498 0.763 . . . . 0.0 109.353 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 48.8 p30 -110.48 -21.36 12.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 10.4 t70 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.12 . . . . 0.0 109.274 179.997 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 40.4 tt0 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.313 -0.255 . . . . 0.0 110.313 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 74.7 mm-40 -70.62 -49.89 42.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 110.305 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 8.4 pt20 -61.18 -32.05 71.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 110.294 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 36.7 t90 -67.36 -32.86 74.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 108.004 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.699 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -64.11 -43.81 94.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 49.9 mtp -52.52 -19.32 2.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 111.019 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 20.7 tt0 -38.86 -78.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.142 . . . . 0.0 110.301 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' THR . . . . . 0.427 ' O ' ' C ' ' A' ' 24' ' ' LEU . 1.2 m -73.56 -53.9 9.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.454 179.943 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.48 ' CD1' HG22 ' A' ' 77' ' ' ILE . 2.5 tt -37.64 -62.9 0.5 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' MET . . . . . 0.414 ' CE ' HD12 ' A' ' 30' ' ' LEU . 1.4 ptm -73.68 -29.22 62.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.098 . . . . 0.0 111.029 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -66.99 -8.25 48.16 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.463 1.102 . . . . 0.0 110.973 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' SER . . . . . 0.463 ' HB2' ' CD1' ' A' ' 53' ' ' LEU . 2.6 t -63.1 -9.36 10.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 0.751 . . . . 0.0 110.031 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.51 6.56 56.42 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.516 1.135 . . . . 0.0 110.995 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.507 ' CG1' ' OH ' ' A' ' 81' ' ' TYR . 38.4 t -73.37 -46.04 50.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.531 0.783 . . . . 0.0 109.268 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.569 HD23 ' CE1' ' A' ' 81' ' ' TYR . 82.5 mt -104.85 178.48 4.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.302 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -122.99 130.69 53.13 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 13.2 ptt180 -125.69 131.05 52.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 110.316 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.573 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 4.1 t -90.15 135.13 33.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 108.258 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 11.8 ptp180 -58.02 -26.14 62.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.544 1.153 . . . . 0.0 110.306 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' ILE . . . . . 0.556 HG23 ' CE1' ' A' ' 36' ' ' HIS . 3.7 tt -88.22 -19.73 7.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 0.0 109.335 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' HIS . . . . . 0.573 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 3.3 m-70 -123.04 103.87 8.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 109.61 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 7.5 m-80 -96.01 -26.5 15.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.258 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 5.9 t70 -93.56 17.81 11.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.123 . . . . 0.0 109.306 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.402 ' CG2' ' HB3' ' A' ' 36' ' ' HIS . 72.3 t -120.09 136.03 58.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.279 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' ILE . . . . . 0.571 HG23 ' CD2' ' A' ' 84' ' ' TYR . 0.0 OUTLIER -126.09 125.07 67.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.461 1.1 . . . . 0.0 109.28 -179.967 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 1.6 mt -108.81 143.44 37.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . 0.422 ' HA ' ' CD2' ' A' ' 30' ' ' LEU . 3.8 t0 -107.45 123.71 48.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.256 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 9.6 t -96.31 -33.62 11.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 110.006 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.48 29.81 5.83 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.474 1.109 . . . . 0.0 110.999 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 3.5 m-20 -82.92 176.25 9.43 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 0.747 . . . . 0.0 109.285 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 12.3 m-20 -50.59 103.29 0.05 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.593 ' O ' ' CD1' ' A' ' 51' ' ' TYR . . . -76.49 -28.65 56.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 5.7 p -54.77 -43.9 73.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.436 1.085 . . . . 0.0 109.991 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.5 t -62.35 -50.45 71.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.02 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.472 ' HB1' ' CG2' ' A' ' 29' ' ' VAL . . . -54.96 -43.9 73.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.145 . . . . 0.0 109.316 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.593 ' CD1' ' O ' ' A' ' 47' ' ' ALA . 8.4 m-30 -57.99 -47.18 83.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.105 . . . . 0.0 110.969 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 13.5 tptm -59.46 -49.59 77.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.463 ' CD1' ' HB2' ' A' ' 27' ' ' SER . 1.0 OUTLIER -62.1 -32.87 73.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 0.0 109.283 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' GLY . . . . . 0.471 ' HA3' ' CD1' ' A' ' 24' ' ' LEU . . . -68.25 -46.05 66.76 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.523 1.139 . . . . 0.0 110.974 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.473 ' CG2' ' CD1' ' A' ' 70' ' ' LEU . 0.6 OUTLIER -63.66 -34.06 77.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 0.777 . . . . 0.0 110.407 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 4.1 m-30 -67.27 -51.37 53.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 111.007 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 10.0 tt -64.17 -49.39 72.28 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 58' ' ' TYR . . . . . 0.699 ' CE1' ' CB ' ' A' ' 20' ' ' ALA . 9.2 m-85 -63.01 -29.39 70.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 110.965 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 46.7 mm-40 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 110.263 -179.971 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.473 ' CD1' ' CG2' ' A' ' 55' ' ' THR . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 1.5 m -51.99 -31.97 31.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.418 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 11.1 tp10 -60.25 -50.61 72.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 110.325 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . 0.582 ' CB ' ' CD2' ' A' ' 58' ' ' TYR . . . -67.37 -51.49 51.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 109.314 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 74' ' ' ARG . . . . . 0.497 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 22.0 ttm180 -57.95 -29.32 65.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.107 . . . . 0.0 110.335 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 42.2 m-20 -75.95 -38.37 57.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.286 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -59.73 -51.63 68.93 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.459 1.099 . . . . 0.0 109.296 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . 0.562 HD13 ' CD1' ' A' ' 51' ' ' TYR . 3.6 pt -70.18 -53.04 25.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.336 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . 0.497 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 0.1 OUTLIER -50.39 -34.48 24.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 109.304 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 79' ' ' ASP . . . . . 0.499 ' O ' ' CB ' ' A' ' 83' ' ' SER . 11.5 t0 -76.73 -35.72 57.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 109.287 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -65.33 -41.7 93.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.304 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.569 ' CE1' HD23 ' A' ' 30' ' ' LEU . 4.6 m-85 -72.21 -43.22 64.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 110.995 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 31.4 tt0 -74.23 -24.06 59.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.561 1.163 . . . . 0.0 110.322 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.499 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 18.3 t -75.94 -47.66 24.3 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.123 . . . . 0.0 109.975 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 84' ' ' TYR . . . . . 0.571 ' CD2' HG23 ' A' ' 40' ' ' ILE . 73.8 m-85 -100.45 7.68 44.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 111.016 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 85' ' ' CYS . . . . . 0.493 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -51.64 135.98 27.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.55 1.156 . . . . 0.0 108.29 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 102.86 0.07 48.64 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.485 1.116 . . . . 0.0 110.984 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 87' ' ' ILE . . . . . 0.463 ' CD1' ' HB3' ' A' ' 84' ' ' TYR . 0.4 OUTLIER -126.52 116.53 45.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.453 0.737 . . . . 0.0 109.305 -179.976 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -110.3 -0.94 17.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.551 1.157 . . . . 0.0 109.306 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 32.9 m-20 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.132 . . . . 0.0 109.32 179.996 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 6.0 tt0 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.303 -0.258 . . . . 0.0 110.303 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 8.1 pt-20 -71.03 -35.13 71.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.286 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 22.6 mt-30 -58.68 -52.27 66.41 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.109 . . . . 0.0 110.274 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 25.9 t90 -55.48 -33.25 63.52 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -67.44 -43.4 81.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.271 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -50.57 -30.85 14.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 111.006 -179.946 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -39.8 -73.79 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.456 1.098 . . . . 0.0 110.298 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' THR . . . . . 0.452 HG23 ' CD2' ' A' ' 57' ' ' LEU . 5.1 t -72.11 -55.37 7.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 1.167 . . . . 0.0 110.409 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.489 HD11 ' CD1' ' A' ' 77' ' ' ILE . 7.8 tt -37.24 -66.48 0.24 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.522 1.139 . . . . 0.0 109.309 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' MET . . . . . 0.466 ' CE ' HD12 ' A' ' 30' ' ' LEU . 0.3 OUTLIER -73.53 -23.91 60.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.527 1.142 . . . . 0.0 110.98 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -67.32 -8.66 51.88 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.475 1.109 . . . . 0.0 110.988 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' SER . . . . . 0.472 ' HB3' ' CD2' ' A' ' 53' ' ' LEU . 4.2 p -60.82 -13.13 13.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.559 0.799 . . . . 0.0 110.006 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 97.33 2.48 58.99 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.473 1.108 . . . . 0.0 111.02 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 3.9 t -73.28 -46.12 50.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.488 0.757 . . . . 0.0 109.29 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.565 HD13 ' CE1' ' A' ' 81' ' ' TYR . 90.9 mt -95.78 177.61 5.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 109.285 -179.953 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -130.52 137.26 49.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.27 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -124.95 148.23 48.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 110.323 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.694 ' CB ' ' CE1' ' A' ' 36' ' ' HIS . 0.1 OUTLIER -72.89 138.31 46.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.095 . . . . 0.0 108.261 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . 0.409 ' NH1' ' HB3' ' A' ' 34' ' ' ARG . 3.2 ptp180 -70.63 -6.0 33.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 110.353 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 13.7 mt -100.47 -16.49 7.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' HIS . . . . . 0.694 ' CE1' ' CB ' ' A' ' 33' ' ' CYS . 2.1 p80 -157.91 128.84 6.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 109.597 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 1.1 m120 -97.42 -8.17 30.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 109.344 179.94 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 68.9 m-20 -79.67 1.47 26.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 109.273 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.489 ' CG2' ' ND1' ' A' ' 36' ' ' HIS . 90.7 t -101.36 149.47 6.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.553 1.158 . . . . 0.0 109.252 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' ILE . . . . . 0.701 ' CG2' ' CE1' ' A' ' 84' ' ' TYR . 0.6 OUTLIER -125.84 128.75 72.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.095 . . . . 0.0 109.309 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 3.7 mt -129.51 162.58 27.83 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 0.0 109.276 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -97.28 136.53 37.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 109.262 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 3.9 t -107.0 -45.48 4.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 110.038 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 101.2 36.43 3.88 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.534 1.146 . . . . 0.0 111.022 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 2.3 m-80 -112.0 165.47 12.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.539 0.788 . . . . 0.0 109.314 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 8.0 t0 -50.22 99.66 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 109.279 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.568 ' CB ' ' CZ ' ' A' ' 51' ' ' TYR . . . -71.19 -11.54 60.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.496 1.123 . . . . 0.0 109.287 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 1.5 m -56.93 -42.47 80.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 110.025 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 22.9 t -61.66 -54.63 40.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.989 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -53.51 -43.7 68.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.255 -179.949 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.568 ' CZ ' ' CB ' ' A' ' 47' ' ' ALA . 8.5 m-30 -68.34 -27.98 66.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 111.02 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 26.9 ttmt -70.73 -50.47 35.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.113 . . . . 0.0 109.305 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.519 ' C ' ' CD1' ' A' ' 53' ' ' LEU . 0.3 OUTLIER -73.53 -28.29 61.8 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' GLY . . . . . 0.517 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -70.06 -52.11 20.17 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.489 1.118 . . . . 0.0 110.974 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.504 ' CG2' ' O ' ' A' ' 51' ' ' TYR . 43.3 p -63.76 -43.53 96.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 0.783 . . . . 0.0 110.397 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 20.3 t80 -58.8 -49.9 75.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 110.969 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.452 ' CD2' HG23 ' A' ' 23' ' ' THR . 1.2 tp -68.37 -35.16 77.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 0.0 109.277 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 58' ' ' TYR . . . . . 0.517 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 1.1 m-85 -63.49 -41.8 98.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 111.005 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 17.6 mm100 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 110.309 179.964 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 14.7 m -57.47 -33.76 68.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 110.403 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -59.45 -50.52 73.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 110.327 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -62.14 -45.37 93.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 0.0 109.312 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 74' ' ' ARG . . . . . . . . . . . . . 43.6 ttt180 -53.69 -43.68 69.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 110.282 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 75' ' ' ASP . . . . . 0.49 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 11.8 t70 -75.87 -31.44 59.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -59.42 -51.29 70.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.33 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . 0.522 HG23 ' CE1' ' A' ' 81' ' ' TYR . 4.1 mt -72.13 -52.86 22.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 109.281 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 5.0 tppt? -53.59 -29.04 35.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 79' ' ' ASP . . . . . 0.49 ' CB ' ' O ' ' A' ' 75' ' ' ASP . 4.0 t70 -73.56 -48.96 28.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -58.59 -45.16 89.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 109.313 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.565 ' CE1' HD13 ' A' ' 30' ' ' LEU . 6.1 m-85 -60.97 -47.93 84.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 110.999 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 23.4 tp10 -70.66 -24.44 62.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 110.259 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 33.4 t -67.95 -47.74 67.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.03 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 84' ' ' TYR . . . . . 0.701 ' CE1' ' CG2' ' A' ' 40' ' ' ILE . 73.6 m-85 -98.01 -3.84 37.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 111.041 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 85' ' ' CYS . . . . . 0.462 ' N ' ' O ' ' A' ' 81' ' ' TYR . 1.3 t -48.76 142.22 6.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.128 . . . . 0.0 108.297 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 100.92 2.95 55.06 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.487 1.117 . . . . 0.0 110.985 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 87' ' ' ILE . . . . . 0.407 ' O ' ' CG1' ' A' ' 87' ' ' ILE . 1.2 pt -126.51 114.2 36.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.526 0.78 . . . . 0.0 109.339 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -97.36 -14.0 21.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 40.4 m-20 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 109.293 -179.977 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . 0.411 ' CD ' ' N ' ' A' ' 16' ' ' GLN . 10.6 mp0 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.303 -0.258 . . . . 0.0 110.303 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -57.36 -48.63 78.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.567 1.167 . . . . 0.0 110.311 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 12.0 tt0 -56.1 -31.51 63.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 0.0 110.295 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 8.9 t90 -70.61 -47.57 59.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 0.0 108.033 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -56.84 -29.58 62.97 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.118 . . . . 0.0 109.342 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' MET . . . . . 0.477 ' CE ' HD12 ' A' ' 40' ' ' ILE . 1.2 ttm -55.56 -18.83 8.29 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 1.109 . . . . 0.0 110.989 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . 0.421 ' C ' ' O ' ' A' ' 21' ' ' MET . 1.4 pt20 -37.59 -63.82 0.43 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 110.328 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' THR . . . . . 0.476 ' O ' ' C ' ' A' ' 24' ' ' LEU . 1.9 m -78.19 -59.03 2.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 110.392 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.499 ' CD1' ' HA3' ' A' ' 54' ' ' GLY . 7.9 tt -34.45 -65.19 0.21 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 109.335 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' MET . . . . . 0.478 ' CE ' HD11 ' A' ' 30' ' ' LEU . 6.8 ttm -73.58 -32.65 64.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 110.968 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -55.87 -16.5 12.65 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.485 1.115 . . . . 0.0 110.948 -179.943 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 30.6 t -62.6 -12.58 23.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 0.744 . . . . 0.0 110.036 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 89.54 21.08 41.87 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.496 1.123 . . . . 0.0 110.994 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.464 ' CB ' ' HB1' ' A' ' 50' ' ' ALA . 16.2 t -73.25 -46.15 51.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.475 0.75 . . . . 0.0 109.269 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.531 ' CD1' ' CE1' ' A' ' 81' ' ' TYR . 17.2 mt -99.21 178.19 4.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 109.292 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -112.01 137.94 49.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -125.15 131.14 53.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 110.3 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.541 ' CB ' ' CE1' ' A' ' 36' ' ' HIS . 0.7 OUTLIER -66.14 127.35 31.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 108.303 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.93 -16.05 37.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 110.3 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 3.0 mp -86.26 -19.45 8.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 109.34 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' HIS . . . . . 0.541 ' CE1' ' CB ' ' A' ' 33' ' ' CYS . 2.7 p80 -159.54 116.77 2.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.658 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 1.6 p-10 -93.26 -8.27 42.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 27.1 m-20 -81.23 3.36 24.11 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.467 1.105 . . . . 0.0 109.283 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 21.1 t -109.63 155.69 10.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 109.256 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' ILE . . . . . 0.625 ' CG2' ' CE2' ' A' ' 84' ' ' TYR . 0.5 OUTLIER -124.72 115.28 43.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.29 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 11.7 mt -113.79 140.0 48.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.266 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . 0.431 ' N ' ' O ' ' A' ' 87' ' ' ILE . 0.1 OUTLIER -59.33 127.37 31.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 -179.976 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' SER . . . . . 0.416 ' CB ' ' HA ' ' A' ' 30' ' ' LEU . 13.5 t -92.07 -52.83 4.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 110.021 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 101.94 -4.05 52.56 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.572 1.17 . . . . 0.0 111.026 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 6.8 m120 -81.9 167.14 19.27 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.527 0.781 . . . . 0.0 109.289 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 54.9 m-20 -51.78 108.89 0.31 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 109.256 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.559 ' CB ' ' CZ ' ' A' ' 51' ' ' TYR . . . -75.96 -12.32 60.12 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' SER . . . . . 0.525 ' HA ' ' CD2' ' A' ' 51' ' ' TYR . 27.8 p -53.18 -31.72 44.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.135 . . . . 0.0 110.013 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.26 -46.14 81.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.438 1.086 . . . . 0.0 110.021 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.5 ' CB ' ' OH ' ' A' ' 81' ' ' TYR . . . -64.57 -33.04 74.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.535 1.147 . . . . 0.0 109.342 179.935 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.559 ' CZ ' ' CB ' ' A' ' 47' ' ' ALA . 6.2 m-30 -71.69 -44.6 63.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 111.017 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 22.5 mtmm -64.92 -50.85 64.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.133 . . . . 0.0 109.324 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.45 ' CD1' ' HA ' ' A' ' 24' ' ' LEU . 2.6 tm? -72.25 -30.01 64.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.1 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' GLY . . . . . 0.608 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -65.34 -48.73 66.22 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.458 1.098 . . . . 0.0 111.022 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 1.2 m -68.94 -37.35 78.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 0.778 . . . . 0.0 110.414 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 89.5 t80 -58.61 -46.29 87.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.142 . . . . 0.0 110.994 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.415 ' CD1' ' HB ' ' A' ' 23' ' ' THR . 3.2 tt -76.0 -49.4 17.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 1.1 . . . . 0.0 109.36 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 58' ' ' TYR . . . . . 0.608 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 3.2 m-85 -51.12 -38.92 54.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 0.0 111.036 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 16.6 tt0 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 110.298 179.982 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.259 -0.645 . . . . 0.0 109.259 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 3.7 m -52.0 -35.3 46.18 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.532 1.145 . . . . 0.0 110.411 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 13.1 tm-20 -59.83 -49.07 79.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.296 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -60.2 -51.05 71.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.292 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 74' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.27 -36.38 63.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 110.286 -179.941 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 75' ' ' ASP . . . . . 0.451 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 9.5 t70 -74.58 -30.67 61.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.543 1.152 . . . . 0.0 109.322 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -67.44 -39.51 85.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . 0.597 ' O ' ' CD1' ' A' ' 81' ' ' TYR . 7.1 mt -78.5 -42.29 25.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.313 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . 0.484 ' O ' ' CG ' ' A' ' 82' ' ' GLU . 0.5 OUTLIER -68.19 -28.36 67.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.122 . . . . 0.0 109.27 -179.969 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 79' ' ' ASP . . . . . 0.491 ' O ' ' CB ' ' A' ' 83' ' ' SER . 6.8 t70 -75.99 -50.66 14.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -62.42 -39.9 94.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.092 . . . . 0.0 109.285 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.597 ' CD1' ' O ' ' A' ' 77' ' ' ILE . 3.6 m-85 -70.81 -52.26 21.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 111.031 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . 0.484 ' CG ' ' O ' ' A' ' 78' ' ' LYS . 10.4 mm-40 -66.63 -23.69 66.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 110.317 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.491 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 16.4 t -78.19 -47.65 17.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.545 1.153 . . . . 0.0 110.033 179.93 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 84' ' ' TYR . . . . . 0.625 ' CE2' ' CG2' ' A' ' 40' ' ' ILE . 28.2 m-85 -94.19 5.63 51.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 111.0 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 85' ' ' CYS . . . . . 0.512 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.1 OUTLIER -70.29 142.24 52.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.521 1.138 . . . . 0.0 108.259 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 108.2 -12.76 37.12 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.542 1.151 . . . . 0.0 111.001 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 87' ' ' ILE . . . . . 0.489 ' CD1' ' O ' ' A' ' 84' ' ' TYR . 0.1 OUTLIER -126.52 102.29 9.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.506 0.768 . . . . 0.0 109.341 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 14.2 p30 -98.42 -20.9 16.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 25.0 p30 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.989 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 14.2 tt0 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.263 -0.273 . . . . 0.0 110.263 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 41.3 mt-10 -51.23 -34.85 34.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.439 1.087 . . . . 0.0 110.34 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.4 mp0 -63.91 -31.35 72.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.141 . . . . 0.0 110.314 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 16.8 t90 -53.98 -32.9 55.46 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.469 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -60.81 -49.34 77.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 109.301 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' MET . . . . . 0.481 ' HE1' ' CG ' ' A' ' 25' ' ' MET . 33.3 mtp -50.34 -24.94 3.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 111.032 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 5.6 tp-100 -39.03 -77.52 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 0.0 110.307 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -61.58 -45.5 93.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 110.376 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.568 ' CD1' ' CA ' ' A' ' 54' ' ' GLY . 0.4 OUTLIER -40.67 -73.84 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.435 1.084 . . . . 0.0 109.278 -179.989 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' MET . . . . . 0.481 ' CG ' ' HE1' ' A' ' 21' ' ' MET . 13.6 mtp -56.14 -33.46 65.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 110.996 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -66.23 -16.95 65.41 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.546 1.154 . . . . 0.0 111.04 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' SER . . . . . 0.468 ' OG ' ' CD1' ' A' ' 53' ' ' LEU . 1.1 p -65.46 -21.52 66.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.552 0.795 . . . . 0.0 110.007 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 96.98 15.48 39.03 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.494 1.121 . . . . 0.0 110.969 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.473 ' CG1' ' CB ' ' A' ' 50' ' ' ALA . 28.1 t -73.72 -47.31 44.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.506 0.768 . . . . 0.0 109.291 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.526 ' CD1' ' CZ ' ' A' ' 81' ' ' TYR . 13.2 mt -106.83 177.89 4.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -116.57 139.86 50.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.464 1.103 . . . . 0.0 109.239 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 7.3 mtp180 -124.72 155.57 39.06 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.463 1.102 . . . . 0.0 110.298 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.473 ' CB ' ' CE1' ' A' ' 36' ' ' HIS . 1.2 m -65.99 138.59 57.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 108.243 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 13.2 ptp180 -71.4 -5.33 31.9 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.441 1.088 . . . . 0.0 110.283 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 10.6 mt -105.69 -18.81 6.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.12 . . . . 0.0 109.351 179.937 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' HIS . . . . . 0.473 ' CE1' ' CB ' ' A' ' 33' ' ' CYS . 1.0 OUTLIER -152.37 126.37 9.09 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.494 1.121 . . . . 0.0 109.608 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -97.76 -7.78 29.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 16.6 t70 -79.46 1.42 25.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.562 1.164 . . . . 0.0 109.29 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 2.4 p -104.86 155.6 6.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 0.0 109.316 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' ILE . . . . . 0.573 HG21 ' CE2' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -123.29 130.31 74.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.105 . . . . 0.0 109.317 -179.988 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -136.96 141.6 42.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . 0.471 ' HA ' ' CD2' ' A' ' 30' ' ' LEU . 8.9 m-20 -59.44 131.16 50.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.125 . . . . 0.0 109.344 179.942 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 48.1 t -96.56 -27.22 14.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.14 . . . . 0.0 110.007 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 88.25 21.07 46.65 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.536 1.148 . . . . 0.0 110.996 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 12.4 t-20 -113.82 163.69 14.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 0.774 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 16.2 m-20 -55.3 115.84 2.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.3 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.522 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . . . -71.97 -17.49 62.06 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 109.331 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' SER . . . . . 0.559 ' HA ' ' CD2' ' A' ' 51' ' ' TYR . 39.0 m -52.89 -32.59 45.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 0.0 109.994 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' SER . . . . . 0.422 ' C ' HD12 ' A' ' 53' ' ' LEU . 1.8 m -62.29 -55.06 31.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.465 1.103 . . . . 0.0 109.971 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.512 ' CB ' ' OH ' ' A' ' 81' ' ' TYR . . . -58.39 -41.4 84.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.289 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.559 ' CD2' ' HA ' ' A' ' 48' ' ' SER . 9.2 m-30 -55.02 -43.43 73.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.128 . . . . 0.0 111.013 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 52' ' ' LYS . . . . . 0.413 ' O ' ' OG1' ' A' ' 55' ' ' THR . 0.0 OUTLIER -66.88 -44.26 81.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.457 1.098 . . . . 0.0 109.315 179.983 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.468 ' CD1' ' OG ' ' A' ' 27' ' ' SER . 1.5 mt -62.81 -32.49 73.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.266 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' GLY . . . . . 0.6 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -76.09 -41.81 26.06 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.536 1.147 . . . . 0.0 110.99 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.493 ' CG2' ' O ' ' A' ' 51' ' ' TYR . 41.7 p -61.52 -36.33 80.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 0.79 . . . . 0.0 110.45 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 56' ' ' TYR . . . . . 0.43 ' CD1' ' N ' ' A' ' 57' ' ' LEU . 1.8 t80 -73.71 -52.33 13.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 0.0 110.959 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.504 ' CD2' ' C ' ' A' ' 57' ' ' LEU . 0.0 OUTLIER -57.69 -49.52 76.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.547 1.154 . . . . 0.0 109.335 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 58' ' ' TYR . . . . . 0.6 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 9.7 m-85 -60.91 -52.15 66.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 110.992 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 110.266 -179.957 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.414 HD13 ' NH2' ' A' ' 74' ' ' ARG . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 19.1 m -52.69 -33.06 45.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.439 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 20.0 mm-40 -72.98 -31.21 64.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 110.345 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . 0.53 ' HB2' ' CD2' ' A' ' 58' ' ' TYR . . . -69.22 -51.45 37.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 109.335 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 74' ' ' ARG . . . . . 0.46 ' CZ ' ' HB3' ' A' ' 74' ' ' ARG . 5.3 ptp180 -66.48 -32.68 74.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 110.275 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 75' ' ' ASP . . . . . 0.453 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 23.2 t70 -75.94 -31.45 59.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.149 . . . . 0.0 109.278 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -68.01 -45.21 74.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . 0.571 HG22 ' CE1' ' A' ' 81' ' ' TYR . 10.7 mt -74.25 -39.58 49.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.279 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . 0.443 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 15.7 tptm -70.48 -28.97 65.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.563 1.164 . . . . 0.0 109.317 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 79' ' ' ASP . . . . . 0.492 ' O ' ' CB ' ' A' ' 83' ' ' SER . 5.7 m-20 -70.9 -50.8 31.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 109.281 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -64.19 -49.7 70.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.343 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.571 ' CE1' HG22 ' A' ' 77' ' ' ILE . 4.7 m-85 -60.01 -45.77 91.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.973 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . 0.443 ' CB ' ' O ' ' A' ' 78' ' ' LYS . 8.8 tp10 -74.76 -24.09 58.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.321 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.492 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 12.6 t -78.48 -24.79 45.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 109.986 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 84' ' ' TYR . . . . . 0.573 ' CE2' HG21 ' A' ' 40' ' ' ILE . 35.9 m-85 -112.61 -6.3 13.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 0.0 111.01 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 85' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 81' ' ' TYR . 21.5 p -48.08 140.57 6.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 108.292 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 101.41 -23.88 33.63 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.468 1.105 . . . . 0.0 110.974 179.95 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 87' ' ' ILE . . . . . 0.46 ' CD1' ' O ' ' A' ' 84' ' ' TYR . 4.5 mp -89.86 133.45 31.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.52 0.776 . . . . 0.0 109.303 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -116.14 -38.87 3.51 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.133 . . . . 0.0 109.302 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 179.994 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 23.9 mm100 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.289 -0.263 . . . . 0.0 110.289 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 3.0 mp0 -51.38 -52.04 49.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.096 . . . . 0.0 110.328 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 62.2 tt0 -56.2 -37.17 69.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 110.322 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 10.2 t90 -62.4 -34.02 75.91 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.122 . . . . 0.0 108.023 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -68.11 -48.51 65.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 0.0 109.255 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' MET . . . . . 0.468 ' O ' ' CG ' ' A' ' 25' ' ' MET . 73.0 mtp -51.0 -34.59 29.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.976 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . 0.414 ' O ' ' N ' ' A' ' 26' ' ' GLY . 15.0 mm100 -38.23 -83.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 110.303 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' THR . . . . . 0.478 ' O ' ' C ' ' A' ' 24' ' ' LEU . 96.8 m -61.75 -55.14 33.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.141 . . . . 0.0 110.379 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.497 HD12 ' CD1' ' A' ' 77' ' ' ILE . 9.1 tt -33.82 -71.31 0.06 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.442 1.089 . . . . 0.0 109.281 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' MET . . . . . 0.468 ' CG ' ' O ' ' A' ' 21' ' ' MET . 1.3 ppp? -73.03 -19.58 61.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 110.986 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . 0.428 ' N ' ' HG3' ' A' ' 25' ' ' MET . . . -71.62 -8.44 67.33 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.488 1.118 . . . . 0.0 111.017 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' SER . . . . . 0.488 ' HB2' ' CD1' ' A' ' 53' ' ' LEU . 8.2 t -62.98 -9.25 9.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.424 0.72 . . . . 0.0 109.952 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.45 10.31 51.09 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.476 1.11 . . . . 0.0 111.002 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.465 ' CG1' ' HB1' ' A' ' 50' ' ' ALA . 63.2 t -73.42 -45.98 50.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.509 0.77 . . . . 0.0 109.298 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.549 HD13 ' CE1' ' A' ' 81' ' ' TYR . 69.9 mt -98.8 177.87 5.15 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.256 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -123.4 130.55 52.87 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.439 1.087 . . . . 0.0 109.307 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 16.6 ptt-85 -126.45 154.57 43.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.152 . . . . 0.0 110.314 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.527 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 12.8 t -90.11 138.6 31.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.143 . . . . 0.0 108.311 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 37.1 mmm-85 -57.89 -25.53 60.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 110.297 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' ILE . . . . . 0.632 ' CG2' ' CE1' ' A' ' 36' ' ' HIS . 0.0 OUTLIER -94.14 -16.78 7.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.311 -179.996 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' HIS . . . . . 0.632 ' CE1' ' CG2' ' A' ' 35' ' ' ILE . 7.2 m-70 -119.46 104.25 10.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 109.593 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 1.3 p-10 -98.0 -14.6 20.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.125 . . . . 0.0 109.306 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 4.2 t70 -98.8 -15.09 19.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.316 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.468 ' CG1' HD13 ' A' ' 41' ' ' LEU . 55.7 t -83.51 140.65 15.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.566 1.166 . . . . 0.0 109.3 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' ILE . . . . . 0.634 ' CG2' ' CD2' ' A' ' 84' ' ' TYR . 0.4 OUTLIER -126.07 123.24 63.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.505 1.128 . . . . 0.0 109.291 179.991 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . 0.468 HD13 ' CG1' ' A' ' 39' ' ' VAL . 5.4 mp -118.08 156.0 29.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 22.5 t0 -87.48 120.9 29.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 4.8 t -95.0 -25.63 16.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.994 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 88.51 -6.09 83.97 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.552 1.157 . . . . 0.0 111.025 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 8.4 t-20 -54.32 171.97 0.1 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.514 0.773 . . . . 0.0 109.306 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -54.68 110.4 0.64 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.266 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.581 ' O ' ' CD2' ' A' ' 51' ' ' TYR . . . -71.95 -27.04 62.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.325 179.958 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 47.9 t -58.97 -35.61 73.45 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.485 1.115 . . . . 0.0 110.005 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 19.0 t -67.08 -46.08 75.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.144 . . . . 0.0 110.059 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.474 ' HA ' ' CD2' ' A' ' 53' ' ' LEU . . . -57.09 -45.02 83.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.48 1.112 . . . . 0.0 109.331 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.581 ' CD2' ' O ' ' A' ' 47' ' ' ALA . 9.2 m-85 -75.2 -25.97 58.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 111.034 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 52' ' ' LYS . . . . . 0.589 ' O ' ' CD1' ' A' ' 56' ' ' TYR . 35.9 ttmt -65.12 -51.13 63.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.488 ' CD1' ' HB2' ' A' ' 27' ' ' SER . 0.2 OUTLIER -72.64 -39.59 67.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.296 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' GLY . . . . . 0.609 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -57.53 -51.79 55.71 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.51 1.131 . . . . 0.0 111.011 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.495 ' CG2' ' O ' ' A' ' 51' ' ' TYR . 71.6 p -68.24 -33.4 74.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.557 0.798 . . . . 0.0 110.402 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 56' ' ' TYR . . . . . 0.589 ' CD1' ' O ' ' A' ' 52' ' ' LYS . 3.4 m-30 -60.5 -47.37 86.44 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 111.034 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 7.6 tt -76.93 -50.17 13.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 179.942 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 58' ' ' TYR . . . . . 0.609 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 3.9 m-85 -49.34 -54.96 14.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.135 . . . . 0.0 111.025 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 2.5 pt20 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.123 . . . . 0.0 110.293 -179.996 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 8.3 tp . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 9.1 m -51.89 -34.98 43.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.15 . . . . 0.0 110.389 179.95 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . 0.49 ' O ' ' CB ' ' A' ' 76' ' ' ALA . 9.3 tp10 -75.01 -29.47 60.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.292 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -69.44 -51.61 34.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.282 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 74' ' ' ARG . . . . . 0.49 ' O ' ' CG ' ' A' ' 78' ' ' LYS . 36.1 mtm-85 -65.98 -37.35 85.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 110.3 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 13.6 m-20 -74.72 -30.57 61.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.341 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . 0.49 ' CB ' ' O ' ' A' ' 72' ' ' GLU . . . -66.51 -45.92 77.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.289 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . 0.686 ' CG2' ' CE1' ' A' ' 81' ' ' TYR . 3.3 mt -76.49 -35.96 27.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . 0.49 ' CG ' ' O ' ' A' ' 74' ' ' ARG . 11.0 mmmt -71.02 -28.78 64.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.15 . . . . 0.0 109.336 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 79' ' ' ASP . . . . . 0.494 ' O ' ' CB ' ' A' ' 83' ' ' SER . 45.8 m-20 -74.45 -49.57 21.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 109.337 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -63.45 -49.11 74.96 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.479 1.112 . . . . 0.0 109.298 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.686 ' CE1' ' CG2' ' A' ' 77' ' ' ILE . 3.3 m-85 -57.9 -54.05 51.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 110.977 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . 0.408 ' HA ' ' CB ' ' A' ' 85' ' ' CYS . 1.1 pp20? -69.09 -25.07 64.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.329 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.494 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 4.7 t -63.33 -47.5 81.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 109.985 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 84' ' ' TYR . . . . . 0.634 ' CD2' ' CG2' ' A' ' 40' ' ' ILE . 73.7 m-85 -98.36 -9.69 24.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 111.012 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 85' ' ' CYS . . . . . 0.436 ' N ' ' O ' ' A' ' 81' ' ' TYR . 7.2 t -43.36 142.0 1.2 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 108.288 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 102.53 4.03 49.75 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.488 1.117 . . . . 0.0 111.012 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 87' ' ' ILE . . . . . 0.461 ' CG2' HD21 ' A' ' 41' ' ' LEU . 22.2 mt -126.12 107.81 18.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.499 0.764 . . . . 0.0 109.293 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 17.2 t70 -102.35 -3.27 27.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . 0.417 ' N ' HD23 ' A' ' 41' ' ' LEU . 29.9 t0 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 15.7 mm-40 . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.345 -0.243 . . . . 0.0 110.345 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 26.1 pt-20 -51.18 -35.15 34.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 110.324 179.932 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -65.76 -31.99 73.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.448 1.092 . . . . 0.0 110.288 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 44.6 t90 -55.12 -39.77 69.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 107.993 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.474 ' HB2' ' CE1' ' A' ' 58' ' ' TYR . . . -72.82 -39.26 66.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.268 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' MET . . . . . 0.466 ' HE3' ' CG ' ' A' ' 25' ' ' MET . 6.1 mtp -55.93 -16.91 5.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 111.017 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 25.4 mt-30 -47.98 -92.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 110.328 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' THR . . . . . 0.458 ' O ' ' N ' ' A' ' 27' ' ' SER . 85.9 m -49.14 -44.96 43.06 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 110.39 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.55 ' CD2' ' CG2' ' A' ' 77' ' ' ILE . 0.4 OUTLIER -40.88 -67.67 0.23 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 109.321 -179.989 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' MET . . . . . 0.477 ' HE2' ' CD1' ' A' ' 30' ' ' LEU . 0.2 OUTLIER -58.2 -30.48 66.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.973 179.967 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -77.71 -8.9 87.18 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.465 1.103 . . . . 0.0 111.02 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' SER . . . . . 0.513 ' OG ' ' CD1' ' A' ' 53' ' ' LEU . 20.2 m -63.83 -26.07 68.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.435 0.726 . . . . 0.0 109.974 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 95.8 7.71 58.63 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.457 1.098 . . . . 0.0 111.02 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 3.6 t -73.32 -46.25 50.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.497 0.763 . . . . 0.0 109.286 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.622 ' CD1' ' CZ ' ' A' ' 81' ' ' TYR . 12.1 mt -94.44 177.75 5.84 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 109.3 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -107.13 130.73 54.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.686 ' H ' ' NE ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -125.45 152.64 44.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.133 . . . . 0.0 110.303 179.982 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.42 ' HB2' ' CG1' ' A' ' 39' ' ' VAL . 1.2 m -90.14 136.79 32.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.47 1.106 . . . . 0.0 108.344 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 4.1 tpt180 -75.29 -1.16 22.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 110.264 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' ILE . . . . . 0.635 ' CG2' ' CE1' ' A' ' 36' ' ' HIS . 0.0 OUTLIER -103.21 -22.56 4.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 179.96 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' HIS . . . . . 0.635 ' CE1' ' CG2' ' A' ' 35' ' ' ILE . 0.7 OUTLIER -162.34 112.24 1.49 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.109 . . . . 0.0 109.572 -179.98 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -78.13 -5.1 50.59 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.481 1.113 . . . . 0.0 109.306 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -77.89 1.84 19.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 109.277 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.42 ' CG1' ' HB2' ' A' ' 33' ' ' CYS . 0.3 OUTLIER -108.58 126.53 65.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.446 1.091 . . . . 0.0 109.32 -179.999 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' ILE . . . . . 0.583 HG21 ' CD1' ' A' ' 84' ' ' TYR . 0.4 OUTLIER -113.97 128.4 70.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.286 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 4.9 mt -124.74 145.64 49.6 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . 0.465 ' HA ' ' CD2' ' A' ' 30' ' ' LEU . 26.1 t0 -87.79 116.64 26.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 0.0 109.297 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 22.8 t -84.05 -29.18 27.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 110.016 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 94.36 -5.33 70.9 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.483 1.115 . . . . 0.0 110.997 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 6.8 m-20 -66.75 165.02 15.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 0.769 . . . . 0.0 109.297 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 45.6 m-20 -52.17 103.0 0.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.14 . . . . 0.0 109.321 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.572 ' CB ' ' CZ ' ' A' ' 51' ' ' TYR . . . -71.07 -16.08 62.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 109.278 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' SER . . . . . 0.574 ' HA ' ' CD2' ' A' ' 51' ' ' TYR . 65.2 p -52.91 -31.91 42.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 110.006 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -62.9 -54.41 39.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.556 1.16 . . . . 0.0 110.022 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.489 ' HA ' ' CD2' ' A' ' 53' ' ' LEU . . . -56.72 -38.26 72.1 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.574 ' CD2' ' HA ' ' A' ' 48' ' ' SER . 6.0 m-30 -64.49 -47.09 80.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 0.0 111.026 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 21.5 mmtt -58.93 -51.41 70.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 109.302 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.513 ' CD1' ' OG ' ' A' ' 27' ' ' SER . 3.3 pp -65.59 -29.26 69.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.452 1.095 . . . . 0.0 109.25 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' GLY . . . . . 0.626 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -66.45 -50.18 51.46 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.522 1.139 . . . . 0.0 111.019 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.467 ' OG1' ' CD2' ' A' ' 70' ' ' LEU . 3.2 t -65.69 -34.21 77.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.49 0.759 . . . . 0.0 110.414 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 24.2 t80 -62.05 -52.05 65.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 0.0 110.996 179.952 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 1.8 tp -69.27 -49.22 58.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 58' ' ' TYR . . . . . 0.626 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 2.4 m-85 -44.22 -51.45 8.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.141 . . . . 0.0 110.985 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 12.6 tm0? . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 0.0 110.309 179.98 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.467 ' CD2' ' OG1' ' A' ' 55' ' ' THR . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 35.8 m -65.65 -38.44 89.36 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 0.0 110.391 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 23.2 mt-10 -57.81 -50.83 71.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 110.294 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -60.28 -51.65 68.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 74' ' ' ARG . . . . . 0.496 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 31.1 ttp85 -54.41 -32.49 57.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 110.285 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 75' ' ' ASP . . . . . 0.44 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 0.0 OUTLIER -75.98 -31.32 58.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.332 -179.996 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.55 -50.57 62.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . 0.55 ' CG2' ' CD2' ' A' ' 24' ' ' LEU . 1.2 mm -72.33 -37.07 57.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.107 . . . . 0.0 109.326 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . 0.496 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 9.4 tppt? -70.83 -28.71 64.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 79' ' ' ASP . . . . . 0.44 ' CB ' ' O ' ' A' ' 75' ' ' ASP . 2.9 t70 -72.07 -48.71 42.18 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.32 179.942 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -65.2 -51.35 61.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 109.278 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.622 ' CZ ' ' CD1' ' A' ' 30' ' ' LEU . 3.4 m-85 -59.46 -36.84 76.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.99 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . 0.45 ' CB ' ' O ' ' A' ' 78' ' ' LYS . 50.5 tt0 -72.98 -38.71 66.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.331 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 39.4 t -60.81 -41.32 95.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.998 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 84' ' ' TYR . . . . . 0.583 ' CD1' HG21 ' A' ' 40' ' ' ILE . 55.8 m-85 -94.73 -11.4 29.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.143 . . . . 0.0 110.933 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 85' ' ' CYS . . . . . 0.438 ' N ' ' O ' ' A' ' 81' ' ' TYR . 1.4 t -49.38 142.44 7.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 108.317 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.89 4.07 34.01 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.482 1.114 . . . . 0.0 111.025 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 10.2 mt -120.1 110.76 29.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.547 0.792 . . . . 0.0 109.3 -179.931 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -86.65 -55.06 4.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.318 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.247 -179.958 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 15.8 tm0? . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.413 ' HG2' ' N ' ' A' ' 18' ' ' GLN . 0.9 OUTLIER -51.45 -33.47 31.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 110.33 179.937 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . 0.413 ' N ' ' HG2' ' A' ' 17' ' ' GLU . 26.6 tt0 -68.37 -31.58 71.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 110.289 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' TRP . . . . . 0.459 ' CE2' ' OE1' ' A' ' 22' ' ' GLN . 55.0 t90 -66.99 -33.05 74.72 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.638 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -59.09 -35.32 73.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.128 . . . . 0.0 109.268 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' MET . . . . . 0.445 ' HE3' ' CB ' ' A' ' 80' ' ' ALA . 11.3 mmm -50.9 -25.27 4.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 111.0 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . 0.459 ' OE1' ' CE2' ' A' ' 19' ' ' TRP . 43.4 mt-30 -38.96 -78.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 110.278 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' THR . . . . . 0.464 HG23 ' CD2' ' A' ' 53' ' ' LEU . 2.7 m -69.89 -58.81 3.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 110.406 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.529 ' CD1' ' HA3' ' A' ' 54' ' ' GLY . 3.3 tt -37.36 -65.29 0.32 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' MET . . . . . 0.467 ' CE ' HD11 ' A' ' 30' ' ' LEU . 0.8 OUTLIER -72.71 -22.31 60.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 111.012 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -73.57 -8.08 75.46 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.496 1.123 . . . . 0.0 111.009 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 1.6 p -62.45 -11.3 15.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 0.755 . . . . 0.0 109.977 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 97.78 6.47 57.16 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.499 1.125 . . . . 0.0 111.002 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.475 HG21 ' CB ' ' A' ' 50' ' ' ALA . 25.6 t -73.32 -46.31 50.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.562 0.801 . . . . 0.0 109.326 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.467 HD11 ' CE ' ' A' ' 25' ' ' MET . 93.0 mt -100.3 178.05 4.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.133 . . . . 0.0 109.26 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 41' ' ' LEU . . . -126.99 131.17 51.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.328 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 7.8 ptp85 -125.22 153.3 43.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.291 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.452 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 2.0 t -83.45 137.42 33.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 108.306 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 10.1 mmt85 -63.75 -12.03 31.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 110.293 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' ILE . . . . . 0.535 HD13 ' CE1' ' A' ' 36' ' ' HIS . 0.2 OUTLIER -105.93 -17.22 7.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.316 -180.0 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' HIS . . . . . 0.535 ' CE1' HD13 ' A' ' 35' ' ' ILE . 4.5 m-70 -125.32 114.82 19.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 109.598 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 2.6 m120 -97.76 -8.45 28.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 109.3 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -100.73 -3.68 29.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.328 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.471 ' CG1' ' HB2' ' A' ' 36' ' ' HIS . 0.5 OUTLIER -92.01 139.13 18.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 109.286 179.985 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' ILE . . . . . 0.677 ' CG2' ' CE2' ' A' ' 84' ' ' TYR . 0.0 OUTLIER -125.69 130.8 72.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.333 179.948 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . 0.446 ' N ' ' O ' ' A' ' 31' ' ' ALA . 4.5 mt -125.03 163.09 23.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 39.0 t70 -95.14 129.55 42.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.299 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' SER . . . . . 0.418 ' CB ' ' O ' ' A' ' 29' ' ' VAL . 1.4 t -92.9 -50.89 5.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.121 . . . . 0.0 110.029 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.62 36.46 3.51 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.497 1.123 . . . . 0.0 110.998 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 9.7 m120 -120.84 170.75 9.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 0.787 . . . . 0.0 109.285 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 11.8 p-10 -48.85 100.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.296 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.65 -15.83 59.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 39.8 t -52.12 -38.29 56.94 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 109.99 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 49.3 p -68.18 -29.89 68.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 110.023 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.475 ' CB ' HG21 ' A' ' 29' ' ' VAL . . . -72.34 -43.15 64.5 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.582 ' CD1' HD13 ' A' ' 77' ' ' ILE . 24.4 m-85 -62.31 -47.48 84.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 110.977 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.11 -50.04 69.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.487 ' O ' ' CD2' ' A' ' 53' ' ' LEU . 0.0 OUTLIER -58.16 -38.47 76.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' GLY . . . . . 0.529 ' HA3' ' CD1' ' A' ' 24' ' ' LEU . . . -69.33 -41.12 79.6 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.461 1.101 . . . . 0.0 110.95 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.416 HG22 ' NE2' ' A' ' 59' ' ' GLN . 2.9 m -56.78 -48.07 78.73 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.509 0.77 . . . . 0.0 110.396 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -72.55 -31.54 65.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.977 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -76.1 -24.66 55.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 58' ' ' TYR . . . . . 0.647 ' CD2' ' CB ' ' A' ' 73' ' ' ALA . 5.2 m-85 -91.3 -33.22 15.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.95 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . 0.437 ' OE1' ' N ' ' A' ' 59' ' ' GLN . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.162 . . . . 0.0 110.288 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 1.4 tp . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 5.4 t -52.06 -33.52 39.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 110.364 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 18.4 tp10 -66.36 -44.85 82.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 110.322 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . 0.647 ' CB ' ' CD2' ' A' ' 58' ' ' TYR . . . -64.6 -51.65 61.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.329 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 74' ' ' ARG . . . . . 0.407 ' O ' HG12 ' A' ' 77' ' ' ILE . 2.0 tmm_? -54.92 -37.72 66.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.148 . . . . 0.0 110.335 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 75' ' ' ASP . . . . . 0.451 ' HA ' ' CG ' ' A' ' 78' ' ' LYS . 10.6 t70 -76.68 -30.36 56.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 0.0 109.264 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -59.69 -52.73 64.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 0.0 109.289 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . 0.582 HD13 ' CD1' ' A' ' 51' ' ' TYR . 0.7 OUTLIER -67.7 -52.85 36.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 -179.955 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . 0.451 ' CG ' ' HA ' ' A' ' 75' ' ' ASP . 0.0 OUTLIER -54.94 -28.1 48.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 0.0 109.329 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 79' ' ' ASP . . . . . 0.487 ' O ' ' CB ' ' A' ' 83' ' ' SER . 18.6 m-20 -73.92 -44.54 54.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.135 . . . . 0.0 109.299 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 80' ' ' ALA . . . . . 0.445 ' CB ' ' HE3' ' A' ' 21' ' ' MET . . . -66.29 -39.8 89.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.128 . . . . 0.0 109.268 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.474 ' O ' ' CB ' ' A' ' 85' ' ' CYS . 3.3 m-85 -65.89 -48.03 72.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.11 . . . . 0.0 111.003 -180.0 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 57.1 mm-40 -75.46 -24.07 56.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 110.324 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.487 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 5.6 m -70.67 -47.76 58.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 110.015 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 84' ' ' TYR . . . . . 0.677 ' CE2' ' CG2' ' A' ' 40' ' ' ILE . 77.8 m-85 -104.09 4.77 34.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 111.004 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 85' ' ' CYS . . . . . 0.474 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -45.0 122.61 3.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 108.305 179.989 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 103.37 2.96 47.68 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.514 1.134 . . . . 0.0 110.98 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 50.3 mt -112.19 113.42 44.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.518 0.775 . . . . 0.0 109.309 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 26.4 t0 -116.05 -7.53 11.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.442 1.089 . . . . 0.0 109.333 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.258 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 11.8 tt0 . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 110.294 -0.261 . . . . 0.0 110.294 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 10.5 tp10 -53.16 -45.34 68.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.127 . . . . 0.0 110.293 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . 0.408 ' HG2' ' N ' ' A' ' 19' ' ' TRP . 3.5 pt20 -62.16 -33.38 74.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 110.307 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' TRP . . . . . 0.49 ' CD1' ' NE2' ' A' ' 22' ' ' GLN . 80.8 t90 -65.17 -32.74 74.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 108.027 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.609 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -70.48 -49.15 51.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 109.285 179.96 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 26.2 mmm -50.86 -20.96 1.46 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.557 1.16 . . . . 0.0 110.982 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . 0.49 ' NE2' ' CD1' ' A' ' 19' ' ' TRP . 25.8 mt-30 -44.09 -76.81 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.568 1.168 . . . . 0.0 110.289 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' THR . . . . . 0.465 ' CG2' HD11 ' A' ' 53' ' ' LEU . 5.1 m -66.32 -57.21 7.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 110.409 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.479 ' CD1' ' HA3' ' A' ' 54' ' ' GLY . 3.0 tt -36.35 -67.62 0.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' MET . . . . . 0.477 ' N ' ' CD2' ' A' ' 24' ' ' LEU . 1.0 OUTLIER -73.13 -22.94 60.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 0.0 111.012 179.954 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . 0.433 ' N ' ' O ' ' A' ' 22' ' ' GLN . . . -71.0 -8.45 64.52 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.514 1.134 . . . . 0.0 111.036 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -63.54 -8.71 10.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 0.751 . . . . 0.0 110.004 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.56 7.71 55.43 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.506 1.129 . . . . 0.0 110.993 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.458 ' CG1' ' OH ' ' A' ' 81' ' ' TYR . 8.2 t -73.48 -47.06 46.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.516 0.774 . . . . 0.0 109.28 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.569 HD12 ' CE1' ' A' ' 81' ' ' TYR . 17.5 mt -102.41 177.92 4.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.103 . . . . 0.0 109.331 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . 0.459 ' CB ' ' HB2' ' A' ' 41' ' ' LEU . . . -125.08 130.7 52.78 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.449 ' NH2' ' O ' ' A' ' 39' ' ' VAL . 1.7 mmp_? -98.7 130.35 45.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 0.0 110.31 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.4 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 7.7 m -90.49 124.0 34.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 108.301 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 10.9 ptp85 -74.34 -1.73 22.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 110.311 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' ILE . . . . . 0.42 HG23 ' ND1' ' A' ' 36' ' ' HIS . 3.6 mp -105.61 -19.51 6.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' HIS . . . . . 0.42 ' ND1' HG23 ' A' ' 35' ' ' ILE . 0.0 OUTLIER -157.74 138.27 12.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 0.0 109.616 179.958 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -97.85 -11.67 22.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.105 . . . . 0.0 109.27 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.4 p30 -93.52 11.03 30.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.302 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.449 ' O ' ' NH2' ' A' ' 32' ' ' ARG . 1.4 t -124.61 116.6 47.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 109.312 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' ILE . . . . . 0.562 HD12 ' CE2' ' A' ' 84' ' ' TYR . 20.4 mt -113.38 141.62 28.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . 0.477 ' N ' HG23 ' A' ' 40' ' ' ILE . 1.8 mt -114.75 143.97 44.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 34.5 t0 -86.05 115.78 23.85 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.503 1.127 . . . . 0.0 109.283 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 46.7 m -65.05 -44.44 89.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.987 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.31 21.79 10.41 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.482 1.114 . . . . 0.0 111.023 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 6.0 m-80 -110.04 170.97 7.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 0.77 . . . . 0.0 109.279 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -51.24 111.62 0.6 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.3 -21.61 56.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.244 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 13.2 t -52.69 -35.52 55.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.133 . . . . 0.0 110.039 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 7.7 t -58.2 -48.27 80.87 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 109.994 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -64.51 -39.9 94.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 109.261 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.541 ' CE1' HG13 ' A' ' 77' ' ' ILE . 11.2 m-85 -59.6 -47.26 86.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.969 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 74.7 tttt -60.06 -49.78 76.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.329 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.465 HD11 ' CG2' ' A' ' 23' ' ' THR . 1.6 tm? -65.26 -28.34 69.28 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 109.299 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' GLY . . . . . 0.479 ' HA3' ' CD1' ' A' ' 24' ' ' LEU . . . -69.0 -50.75 32.54 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.471 1.107 . . . . 0.0 110.969 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 69.3 p -63.61 -34.05 76.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.571 0.806 . . . . 0.0 110.366 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 77.3 t80 -65.01 -52.04 58.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.44 1.087 . . . . 0.0 111.056 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 2.9 tp -65.52 -49.31 69.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 58' ' ' TYR . . . . . 0.647 ' CD2' ' CB ' ' A' ' 73' ' ' ALA . 9.7 m-85 -63.19 -28.17 69.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.143 . . . . 0.0 110.958 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 2.2 tp60 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 110.298 179.967 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.346 -0.613 . . . . 0.0 109.346 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 71' ' ' THR . . . . . 0.401 HG21 ' N ' ' A' ' 72' ' ' GLU . 0.7 OUTLIER -52.25 -31.9 34.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 110.403 179.958 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . 0.401 ' N ' HG21 ' A' ' 71' ' ' THR . 21.2 tt0 -67.93 -38.02 82.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 110.271 -179.946 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . 0.647 ' CB ' ' CD2' ' A' ' 58' ' ' TYR . . . -73.14 -51.88 16.25 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.529 1.143 . . . . 0.0 109.329 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 74' ' ' ARG . . . . . 0.438 ' CG ' ' N ' ' A' ' 75' ' ' ASP . 5.3 ptp180 -59.83 -38.18 81.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.248 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 75' ' ' ASP . . . . . 0.438 ' N ' ' CG ' ' A' ' 74' ' ' ARG . 3.3 m-20 -76.13 -29.4 57.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.31 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -61.47 -51.75 67.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 0.0 109.329 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . 0.59 ' O ' ' CD1' ' A' ' 81' ' ' TYR . 0.5 OUTLIER -71.19 -35.16 57.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.128 . . . . 0.0 109.313 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . 0.467 ' CD ' ' O ' ' A' ' 78' ' ' LYS . 0.0 OUTLIER -68.86 -28.52 66.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.354 179.957 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 79' ' ' ASP . . . . . 0.431 ' N ' ' O ' ' A' ' 75' ' ' ASP . 6.6 t70 -74.89 -51.29 14.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 80' ' ' ALA . . . . . 0.58 ' O ' ' CD2' ' A' ' 84' ' ' TYR . . . -61.65 -46.3 90.35 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.59 ' CD1' ' O ' ' A' ' 77' ' ' ILE . 3.6 m-85 -61.79 -41.43 97.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.15 . . . . 0.0 111.018 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 33.3 tt0 -71.75 -24.37 61.76 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.317 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 29.3 t -78.0 -47.53 18.25 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 109.997 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 84' ' ' TYR . . . . . 0.58 ' CD2' ' O ' ' A' ' 80' ' ' ALA . 22.6 m-85 -95.6 5.25 51.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 110.988 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 85' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -52.21 141.7 18.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.475 1.109 . . . . 0.0 108.315 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 89.02 -10.35 73.25 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.47 1.106 . . . . 0.0 110.996 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 7.1 mt -106.8 112.78 41.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.471 0.748 . . . . 0.0 109.295 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -121.15 -0.92 9.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 0.0 109.341 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 34.0 m-20 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.138 . . . . 0.0 109.278 -179.992 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.349 -0.241 . . . . 0.0 110.349 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 20.1 pt-20 -63.27 -32.96 74.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 110.308 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 15.0 mm100 -56.34 -37.62 70.24 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.493 1.12 . . . . 0.0 110.293 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 19.8 t90 -67.47 -47.3 70.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 108.014 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.451 ' HB2' ' CE1' ' A' ' 58' ' ' TYR . . . -61.88 -31.17 71.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 87.7 mtp -70.18 -12.25 61.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 110.991 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . 0.434 ' O ' ' N ' ' A' ' 26' ' ' GLY . 0.6 OUTLIER -51.37 -74.17 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 0.0 110.302 -179.993 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' THR . . . . . 0.49 HG22 ' CD1' ' A' ' 53' ' ' LEU . 2.4 t -58.28 -56.16 25.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 110.358 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.5 ' CD1' ' HA3' ' A' ' 54' ' ' GLY . 0.8 OUTLIER -37.24 -61.8 0.55 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 0.0 109.317 -180.0 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' MET . . . . . 0.462 ' CE ' HD11 ' A' ' 30' ' ' LEU . 1.1 ptm -72.71 -23.72 60.9 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.493 1.121 . . . . 0.0 110.96 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 23' ' ' THR . . . -71.88 -9.64 71.06 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.484 1.115 . . . . 0.0 111.03 179.949 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 31.0 t -62.98 -10.65 14.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 0.785 . . . . 0.0 110.009 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 97.78 4.68 57.85 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.486 1.116 . . . . 0.0 110.965 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.426 HG22 ' N ' ' A' ' 50' ' ' ALA . 43.2 t -73.66 -46.35 48.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.563 0.802 . . . . 0.0 109.322 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.614 ' CD2' ' CZ ' ' A' ' 81' ' ' TYR . 83.3 mt -98.57 177.89 5.18 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 109.313 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -126.04 134.1 51.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.137 . . . . 0.0 109.282 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.409 ' HG2' ' N ' ' A' ' 33' ' ' CYS . 0.1 OUTLIER -121.63 138.32 54.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.093 . . . . 0.0 110.325 179.998 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.516 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 1.7 t -80.87 138.32 36.18 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.146 . . . . 0.0 108.272 -179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 18.8 ptp180 -66.35 -10.16 40.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 110.283 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' ILE . . . . . 0.487 HG23 ' CE1' ' A' ' 36' ' ' HIS . 50.9 mt -100.81 -8.24 9.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.564 1.165 . . . . 0.0 109.295 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' HIS . . . . . 0.516 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 0.2 OUTLIER -148.31 113.12 5.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.535 1.147 . . . . 0.0 109.594 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 5.6 t30 -97.56 -8.54 28.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.309 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 7.8 m-20 -99.68 -2.91 34.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.331 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.461 ' CG1' ' HB2' ' A' ' 36' ' ' HIS . 0.4 OUTLIER -95.97 144.56 9.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.284 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' ILE . . . . . 0.71 ' CG2' ' CE2' ' A' ' 84' ' ' TYR . 0.0 OUTLIER -126.04 123.62 64.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 179.923 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 2.5 mp -113.74 136.5 52.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.148 . . . . 0.0 109.322 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . 0.472 ' CB ' ' HA ' ' A' ' 85' ' ' CYS . 3.3 t70 -80.44 111.3 16.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.307 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 2.2 t -83.19 -39.5 20.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.43 1.081 . . . . 0.0 109.987 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.5 21.76 10.29 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.434 1.084 . . . . 0.0 111.023 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . 0.418 ' O ' ' N ' ' A' ' 47' ' ' ALA . 3.4 m120 -85.78 178.36 7.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 0.745 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 27.8 m-20 -50.45 94.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.295 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.497 ' O ' ' CG ' ' A' ' 51' ' ' TYR . . . -64.66 -22.93 67.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 109.302 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 38.3 t -66.72 -32.13 73.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.117 . . . . 0.0 110.049 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.1 m -65.78 -44.67 85.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.569 1.168 . . . . 0.0 110.029 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.507 ' CB ' ' OH ' ' A' ' 81' ' ' TYR . . . -66.31 -50.36 63.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.14 . . . . 0.0 109.294 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.497 ' CG ' ' O ' ' A' ' 47' ' ' ALA . 17.6 m-30 -52.17 -47.0 65.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.559 1.162 . . . . 0.0 111.044 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 52' ' ' LYS . . . . . 0.409 ' O ' ' CG2' ' A' ' 55' ' ' THR . 0.5 OUTLIER -60.72 -47.57 85.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.319 179.99 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.49 ' CD1' HG22 ' A' ' 23' ' ' THR . 2.0 tm? -63.28 -28.46 70.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.113 . . . . 0.0 109.326 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 54' ' ' GLY . . . . . 0.612 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -66.05 -55.34 19.57 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.525 1.14 . . . . 0.0 110.992 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.415 ' HB ' ' CD1' ' A' ' 70' ' ' LEU . 1.7 t -58.03 -42.62 85.72 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 0.772 . . . . 0.0 110.356 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 88.8 t80 -62.61 -42.34 99.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.564 1.165 . . . . 0.0 111.008 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.487 ' O ' ' CD2' ' A' ' 57' ' ' LEU . 0.0 OUTLIER -76.16 -24.99 54.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.433 1.083 . . . . 0.0 109.267 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 58' ' ' TYR . . . . . 0.612 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 8.3 m-85 -80.8 -29.29 36.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 111.03 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 5.9 tp-100 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.16 . . . . 0.0 110.29 -179.97 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.415 ' CD1' ' HB ' ' A' ' 55' ' ' THR . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 2.5 m -52.05 -33.22 37.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.097 . . . . 0.0 110.429 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 25.8 mt-10 -60.75 -50.66 72.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 110.305 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -59.71 -52.23 66.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.567 1.167 . . . . 0.0 109.339 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 74' ' ' ARG . . . . . . . . . . . . . 49.8 mtp180 -52.82 -34.6 54.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.126 . . . . 0.0 110.272 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 75' ' ' ASP . . . . . 0.501 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 40.4 t0 -75.63 -29.93 59.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 109.352 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -65.03 -41.43 95.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.319 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . 0.598 ' CD1' ' N ' ' A' ' 77' ' ' ILE . 0.7 OUTLIER -76.65 -47.66 28.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 5.3 ttmm -63.25 -28.31 69.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.301 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 79' ' ' ASP . . . . . 0.501 ' CB ' ' O ' ' A' ' 75' ' ' ASP . 5.8 t70 -74.13 -48.7 27.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.14 . . . . 0.0 109.304 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -60.33 -44.31 95.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 109.336 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.614 ' CZ ' ' CD2' ' A' ' 30' ' ' LEU . 4.8 m-85 -62.79 -44.57 95.83 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.498 1.124 . . . . 0.0 110.998 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 11.4 tm-20 -74.67 -23.79 58.7 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.47 1.106 . . . . 0.0 110.277 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.42 ' N ' ' O ' ' A' ' 79' ' ' ASP . 54.1 p -80.64 -33.11 35.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 110.017 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 84' ' ' TYR . . . . . 0.71 ' CE2' ' CG2' ' A' ' 40' ' ' ILE . 33.7 m-85 -109.38 5.54 23.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 111.028 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 85' ' ' CYS . . . . . 0.523 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -66.03 141.39 58.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 108.313 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.82 -18.28 34.67 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.483 1.115 . . . . 0.0 110.98 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -126.59 120.25 55.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.497 0.763 . . . . 0.0 109.285 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -113.71 -14.14 12.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 0.0 109.308 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 26.1 p30 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.284 179.998 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 18.9 mt-30 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 15.0 mm-40 -71.1 -47.81 55.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.246 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 4.8 pt20 -61.8 -30.98 71.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 110.272 -179.93 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 20.3 t90 -66.46 -38.35 87.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 108.016 179.944 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -62.85 -28.06 69.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.303 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' MET . . . . . 0.467 ' CE ' HD11 ' A' ' 40' ' ' ILE . 0.0 OUTLIER -58.46 -14.13 7.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 0.0 110.988 -179.993 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . 0.444 ' O ' ' N ' ' A' ' 26' ' ' GLY . 16.4 tt0 -38.81 -83.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 110.277 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' THR . . . . . 0.51 ' O ' ' C ' ' A' ' 24' ' ' LEU . 73.3 m -59.9 -56.21 24.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 0.0 110.434 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.556 ' CD2' ' N ' ' A' ' 25' ' ' MET . 2.3 tt -31.94 -70.05 0.07 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' MET . . . . . 0.556 ' N ' ' CD2' ' A' ' 24' ' ' LEU . 3.0 ppp? -73.85 -22.99 59.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 0.0 111.006 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . 0.444 ' N ' ' O ' ' A' ' 22' ' ' GLN . . . -67.01 -8.76 51.2 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.495 1.122 . . . . 0.0 111.048 179.943 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 95.0 p -62.78 -10.31 12.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 0.761 . . . . 0.0 109.978 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.17 14.26 39.63 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.52 1.137 . . . . 0.0 111.001 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.469 ' CG2' ' HB1' ' A' ' 50' ' ' ALA . 2.7 t -73.63 -46.65 47.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.527 0.781 . . . . 0.0 109.265 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.483 HD12 ' CG2' ' A' ' 40' ' ' ILE . 19.1 mt -96.1 177.83 5.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.31 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . 0.469 ' CB ' ' HB2' ' A' ' 41' ' ' LEU . . . -121.8 130.95 53.79 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.531 1.144 . . . . 0.0 109.36 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.434 ' NH1' ' HB2' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -125.68 142.6 51.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 110.329 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.498 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 26.6 t -70.28 138.6 51.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.123 . . . . 0.0 108.305 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . 0.446 ' CG ' ' CD1' ' A' ' 35' ' ' ILE . 28.0 ptt85 -57.31 -16.67 9.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 110.27 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' ILE . . . . . 0.446 ' CD1' ' CG ' ' A' ' 34' ' ' ARG . 4.6 mp -103.23 -18.33 6.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 109.306 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' HIS . . . . . 0.498 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 2.5 m-70 -128.86 113.36 15.17 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 109.647 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' ASN . . . . . 0.477 ' H ' ' ND2' ' A' ' 37' ' ' ASN . 1.3 p30 -96.36 -8.48 32.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 82.3 m-20 -99.31 10.04 42.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.286 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.565 ' CG1' ' CD1' ' A' ' 41' ' ' LEU . 3.5 t -98.53 150.22 5.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.452 1.095 . . . . 0.0 109.322 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' ILE . . . . . 0.568 ' HB ' ' CD2' ' A' ' 84' ' ' TYR . 38.3 mt -126.0 127.75 71.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . 0.565 ' CD1' ' CG1' ' A' ' 39' ' ' VAL . 9.9 mp -126.11 136.37 52.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . 0.447 ' OD1' ' N ' ' A' ' 87' ' ' ILE . 0.8 OUTLIER -78.66 115.82 18.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.286 -179.964 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 11.2 t -97.17 -38.78 9.58 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 109.971 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 95.56 28.59 9.48 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.456 1.098 . . . . 0.0 110.987 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 15.6 p30 -99.09 170.46 8.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 0.766 . . . . 0.0 109.286 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 3.5 t70 -53.18 103.73 0.08 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.159 . . . . 0.0 109.31 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.46 -18.74 58.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 0.0 109.301 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 5.6 t -56.36 -31.81 64.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.555 1.159 . . . . 0.0 110.004 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 31.8 m -60.69 -51.14 70.65 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.106 . . . . 0.0 109.98 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.469 ' HB1' ' CG2' ' A' ' 29' ' ' VAL . . . -64.82 -38.18 90.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.258 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.485 ' O ' ' CG2' ' A' ' 55' ' ' THR . 19.7 m-85 -66.65 -34.04 76.99 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.558 1.161 . . . . 0.0 110.993 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.41 -50.28 53.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 109.268 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.445 ' CD1' ' HA ' ' A' ' 24' ' ' LEU . 2.3 tm? -71.04 -27.92 64.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 109.303 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 54' ' ' GLY . . . . . 0.581 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -70.22 -50.38 27.99 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.443 1.089 . . . . 0.0 110.987 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.485 ' CG2' ' O ' ' A' ' 51' ' ' TYR . 57.5 p -62.99 -43.16 99.55 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 0.76 . . . . 0.0 110.387 179.937 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 37.3 t80 -62.58 -42.11 99.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 0.0 111.009 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 2.3 tp -76.37 -28.03 56.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 109.331 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 58' ' ' TYR . . . . . 0.581 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 3.1 m-85 -79.64 -27.38 40.92 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 110.976 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 7.6 tt0 . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.106 . . . . 0.0 110.314 -179.989 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.463 ' CD1' HG21 ' A' ' 55' ' ' THR . 3.7 tp . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 18.4 m -52.24 -32.57 37.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.587 1.18 . . . . 0.0 110.399 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 12.2 tp10 -60.45 -45.13 94.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 0.0 110.308 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . 0.508 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -66.59 -51.28 58.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.578 1.174 . . . . 0.0 109.323 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 74' ' ' ARG . . . . . . . . . . . . . 51.5 ttp85 -55.45 -36.67 66.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 110.274 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 75' ' ' ASP . . . . . 0.463 ' HA ' ' CD ' ' A' ' 78' ' ' LYS . 20.1 t70 -76.0 -30.62 58.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 109.318 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -64.94 -43.37 92.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . 0.64 ' CG2' ' CE1' ' A' ' 81' ' ' TYR . 3.3 mt -72.59 -49.23 42.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.142 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . 0.463 ' CD ' ' HA ' ' A' ' 75' ' ' ASP . 0.0 OUTLIER -62.2 -28.94 70.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.968 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 79' ' ' ASP . . . . . 0.424 ' CB ' ' O ' ' A' ' 75' ' ' ASP . 13.3 m-20 -69.13 -51.21 40.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -65.71 -33.63 76.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.448 1.093 . . . . 0.0 109.304 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.64 ' CE1' ' CG2' ' A' ' 77' ' ' ILE . 3.5 m-30 -65.21 -53.23 47.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 111.019 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 34.5 tt0 -69.02 -32.79 72.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 110.299 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 4.2 t -60.08 -47.61 85.16 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.998 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 84' ' ' TYR . . . . . 0.568 ' CD2' ' HB ' ' A' ' 40' ' ' ILE . 30.5 m-85 -92.76 -11.69 33.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 110.983 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 85' ' ' CYS . . . . . 0.453 ' N ' ' O ' ' A' ' 81' ' ' TYR . 7.4 t -47.58 142.14 4.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 108.33 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 104.4 -1.23 43.14 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.457 1.098 . . . . 0.0 110.968 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 87' ' ' ILE . . . . . 0.491 ' CG1' ' O ' ' A' ' 87' ' ' ILE . 1.3 pt -126.65 101.86 8.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.573 0.808 . . . . 0.0 109.262 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 9.4 p-10 -99.07 -10.1 23.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 40.7 t0 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 179.986 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 35.9 mt-30 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.253 -0.277 . . . . 0.0 110.253 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 8.6 mm-40 -55.62 -40.76 72.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 110.309 179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 6.6 tp60 -57.19 -43.53 82.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.481 1.113 . . . . 0.0 110.316 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 7.3 t90 -54.2 -32.37 55.45 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.961 -1.125 . . . . 0.0 107.961 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -57.63 -36.38 71.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.118 . . . . 0.0 109.294 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.11 -12.5 12.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.491 1.119 . . . . 0.0 110.984 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 30.6 tt0 -45.64 -73.02 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 110.329 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' THR . . . . . 0.463 ' CG2' HD13 ' A' ' 53' ' ' LEU . 91.7 m -71.26 -53.02 15.77 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.098 . . . . 0.0 110.387 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.496 ' CD1' ' HA3' ' A' ' 54' ' ' GLY . 1.6 tt -36.93 -59.78 0.67 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 109.277 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' MET . . . . . 0.47 ' CE ' HD12 ' A' ' 30' ' ' LEU . 2.7 ptm -72.52 -31.34 65.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 110.973 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -66.67 -8.9 49.64 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.513 1.133 . . . . 0.0 110.957 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -66.62 -6.5 15.6 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.557 0.798 . . . . 0.0 109.951 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.38 6.1 56.73 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.487 1.117 . . . . 0.0 110.999 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.485 ' CG1' ' OH ' ' A' ' 81' ' ' TYR . 79.7 t -73.42 -46.41 49.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.476 0.751 . . . . 0.0 109.312 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.568 HD13 ' CE1' ' A' ' 81' ' ' TYR . 83.6 mt -103.78 178.6 4.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 109.256 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -129.76 137.69 50.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.14 . . . . 0.0 109.317 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 5.2 ptm180 -125.13 142.24 51.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 110.3 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.56 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 8.3 t -70.34 138.54 51.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 108.334 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 13.8 ptt-85 -55.56 -18.26 7.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.128 . . . . 0.0 110.329 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' ILE . . . . . 0.641 ' CG2' ' CE1' ' A' ' 36' ' ' HIS . 0.0 OUTLIER -103.57 -19.58 6.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.528 1.143 . . . . 0.0 109.308 179.983 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' HIS . . . . . 0.641 ' CE1' ' CG2' ' A' ' 35' ' ' ILE . 4.9 m-70 -118.47 104.33 10.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.634 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 6.4 m-20 -97.7 -21.59 16.92 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -89.97 -13.56 35.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.425 ' HB ' ' CB ' ' A' ' 36' ' ' HIS . 11.6 t -86.34 155.57 3.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 109.319 179.95 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' ILE . . . . . 0.713 ' CG2' ' CE2' ' A' ' 84' ' ' TYR . 0.0 OUTLIER -124.78 138.53 53.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 179.988 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 1.5 mt -129.57 136.69 50.11 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.525 1.141 . . . . 0.0 109.268 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . 0.42 ' O ' ' CB ' ' A' ' 88' ' ' ASP . 10.6 t70 -77.36 126.17 30.49 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 109.326 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 1.7 t -102.0 -36.3 8.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.562 1.164 . . . . 0.0 109.973 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 92.8 30.72 9.27 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.499 1.124 . . . . 0.0 110.973 179.951 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 31.0 m120 -99.91 172.79 7.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 0.768 . . . . 0.0 109.298 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -56.29 110.54 0.78 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 109.288 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.436 ' HB1' ' CE1' ' A' ' 51' ' ' TYR . . . -73.64 -11.32 60.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.106 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 1.4 m -53.37 -31.8 46.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.125 . . . . 0.0 110.022 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 49' ' ' SER . . . . . 0.45 ' HB2' ' CG2' ' A' ' 29' ' ' VAL . 0.7 OUTLIER -67.56 -46.68 71.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.971 179.997 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.42 ' HB3' ' CD2' ' A' ' 24' ' ' LEU . . . -69.79 -29.14 66.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 109.319 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.586 ' CD1' HD12 ' A' ' 77' ' ' ILE . 8.6 m-30 -71.86 -47.4 53.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 111.031 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 43.2 tttm -69.55 -49.81 50.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.428 1.08 . . . . 0.0 109.31 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.487 ' O ' ' CD2' ' A' ' 53' ' ' LEU . 0.0 OUTLIER -67.15 -38.89 86.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 179.972 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 54' ' ' GLY . . . . . 0.54 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -60.36 -51.37 59.18 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.481 1.113 . . . . 0.0 110.992 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 1.5 t -65.77 -33.86 76.83 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 0.751 . . . . 0.0 110.392 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 11.0 t80 -59.24 -52.09 67.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.437 1.086 . . . . 0.0 110.978 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 10.1 tp -71.63 -49.26 41.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.343 179.95 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 58' ' ' TYR . . . . . 0.591 ' CD2' ' CB ' ' A' ' 73' ' ' ALA . 3.7 m-85 -51.76 -32.36 30.56 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.997 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 9.1 tm0? . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 110.335 179.967 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 4.6 tp . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 2.1 t -51.82 -35.39 44.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.146 . . . . 0.0 110.434 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 13.9 tt0 -62.36 -50.73 70.44 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.544 1.152 . . . . 0.0 110.328 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . 0.591 ' CB ' ' CD2' ' A' ' 58' ' ' TYR . . . -62.19 -51.71 66.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 74' ' ' ARG . . . . . 0.524 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 23.8 ttm180 -60.98 -30.62 70.37 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.154 . . . . 0.0 110.267 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 13.8 m-20 -71.04 -35.32 71.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.466 1.104 . . . . 0.0 109.268 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.49 -51.48 56.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 109.28 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . 0.62 ' O ' ' CD1' ' A' ' 81' ' ' TYR . 0.8 OUTLIER -70.55 -30.8 44.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.432 1.082 . . . . 0.0 109.314 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . 0.524 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 14.5 tppt? -66.62 -39.82 88.49 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.309 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 79' ' ' ASP . . . . . 0.443 ' O ' ' N ' ' A' ' 83' ' ' SER . 0.6 OUTLIER -74.48 -46.33 40.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.324 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -58.5 -50.88 72.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 109.314 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.62 ' CD1' ' O ' ' A' ' 77' ' ' ILE . 3.5 m-85 -58.65 -45.77 88.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 1.137 . . . . 0.0 111.014 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.9 tm-20 -72.04 -23.57 61.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.349 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.443 ' N ' ' O ' ' A' ' 79' ' ' ASP . 72.9 p -79.72 -34.97 39.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 110.015 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 84' ' ' TYR . . . . . 0.713 ' CE2' ' CG2' ' A' ' 40' ' ' ILE . 33.6 m-85 -103.94 0.18 29.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 110.998 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 85' ' ' CYS . . . . . 0.47 ' N ' ' O ' ' A' ' 81' ' ' TYR . 28.7 p -47.87 134.78 12.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 108.267 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 89.31 -1.28 82.14 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.491 1.119 . . . . 0.0 111.012 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 20.4 mt -119.58 94.18 2.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.486 0.757 . . . . 0.0 109.298 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . 0.42 ' CB ' ' O ' ' A' ' 42' ' ' ASP . 0.0 OUTLIER -109.74 -19.57 13.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 1.106 . . . . 0.0 109.31 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 17.2 m-20 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 109.266 -179.99 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 50.0 mt-30 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 13.1 tt0 -68.57 -47.13 67.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 110.307 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 16.5 tt0 -56.11 -32.31 64.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.127 . . . . 0.0 110.294 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 6.5 t90 -60.61 -32.9 72.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 108.042 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.448 ' HA ' ' CD2' ' A' ' 57' ' ' LEU . . . -73.99 -45.7 48.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 109.305 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' MET . . . . . 0.454 ' HE3' ' CB ' ' A' ' 80' ' ' ALA . 17.2 mmm -53.17 -36.64 61.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.108 . . . . 0.0 111.029 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . 0.419 ' C ' ' O ' ' A' ' 21' ' ' MET . 20.1 mt-30 -37.38 -75.56 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.131 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' THR . . . . . 0.457 ' CG2' HD22 ' A' ' 57' ' ' LEU . 1.3 t -57.47 -42.21 82.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.38 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.545 ' CD1' ' CA ' ' A' ' 54' ' ' GLY . 1.6 tp -38.56 -78.13 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.59 1.181 . . . . 0.0 109.329 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' MET . . . . . 0.476 ' CB ' ' HB2' ' A' ' 30' ' ' LEU . 1.3 ptp -61.01 -26.54 67.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.483 1.114 . . . . 0.0 110.98 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -58.21 -23.18 52.2 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.526 1.141 . . . . 0.0 110.967 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 3.3 t -63.69 -8.99 11.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 0.742 . . . . 0.0 109.979 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.66 12.35 44.36 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.479 1.112 . . . . 0.0 111.061 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.507 ' CG1' ' CB ' ' A' ' 50' ' ' ALA . 74.5 t -74.22 -47.25 41.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.519 0.776 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.618 ' CD1' ' CE1' ' A' ' 81' ' ' TYR . 13.0 mt -106.55 178.86 4.44 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.147 . . . . 0.0 109.287 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -115.95 131.41 56.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 109.348 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -125.21 147.93 48.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 110.281 -179.93 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.635 ' CB ' ' CD2' ' A' ' 36' ' ' HIS . 6.8 m -90.2 132.14 35.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.095 . . . . 0.0 108.256 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 8.6 tpp85 -55.53 -27.66 50.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 110.334 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' ILE . . . . . 0.57 HG21 ' CE1' ' A' ' 36' ' ' HIS . 3.0 tt -91.38 -19.64 7.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.105 . . . . 0.0 109.322 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' HIS . . . . . 0.635 ' CD2' ' CB ' ' A' ' 33' ' ' CYS . 1.3 m-70 -116.53 104.02 11.0 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.589 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' ASN . . . . . 0.43 ' N ' HD21 ' A' ' 37' ' ' ASN . 1.2 m-80 -97.25 -24.97 15.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 52.7 m-20 -97.85 22.27 9.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.4 HG13 ' N ' ' A' ' 40' ' ' ILE . 43.1 t -122.32 144.3 32.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.283 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' ILE . . . . . 0.701 ' CG2' ' CE2' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -126.06 118.35 51.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 109.327 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 7.7 mt -109.78 136.47 49.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.12 . . . . 0.0 109.303 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . 0.462 ' HA ' ' CD2' ' A' ' 30' ' ' LEU . 7.4 t0 -66.23 121.82 16.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.297 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 8.5 t -99.03 -26.95 14.07 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.445 1.091 . . . . 0.0 110.013 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 74.13 18.6 79.77 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.464 1.103 . . . . 0.0 111.019 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 7.2 t30 -81.22 178.44 8.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 0.749 . . . . 0.0 109.326 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 65.3 m-20 -56.25 105.66 0.21 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.267 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.425 ' O ' ' CD2' ' A' ' 51' ' ' TYR . . . -69.22 -11.44 60.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 109.343 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 55.9 p -65.15 -51.79 59.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 110.026 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 49' ' ' SER . . . . . 0.448 ' HB2' ' CG2' ' A' ' 29' ' ' VAL . 0.9 OUTLIER -52.22 -41.31 62.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.134 . . . . 0.0 110.017 179.994 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.507 ' CB ' ' CG1' ' A' ' 29' ' ' VAL . . . -67.98 -50.03 58.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.27 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.532 ' CE1' ' HG2' ' A' ' 74' ' ' ARG . 6.2 m-85 -56.48 -33.17 65.7 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.489 1.118 . . . . 0.0 110.996 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -70.65 -49.42 47.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 109.327 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.473 ' CD1' ' HA ' ' A' ' 24' ' ' LEU . 3.4 tm? -64.72 -28.45 69.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.32 179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 54' ' ' GLY . . . . . 0.606 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -76.57 -44.37 16.33 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.53 1.144 . . . . 0.0 111.033 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.504 ' O ' ' CG ' ' A' ' 59' ' ' GLN . 2.6 p -63.22 -34.94 78.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 0.779 . . . . 0.0 110.384 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 23.7 t80 -73.34 -52.03 15.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.541 1.151 . . . . 0.0 110.987 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.457 HD22 ' CG2' ' A' ' 23' ' ' THR . 2.2 tp -59.37 -49.48 77.65 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.288 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 58' ' ' TYR . . . . . 0.606 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 10.5 m-85 -61.65 -40.39 94.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 0.0 111.007 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . 0.504 ' CG ' ' O ' ' A' ' 55' ' ' THR . 35.3 mm-40 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 110.313 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 24.1 m -57.33 -44.0 83.86 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.46 1.1 . . . . 0.0 110.364 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 22.1 mm-40 -58.34 -49.74 76.13 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.533 1.145 . . . . 0.0 110.299 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . 0.427 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -58.66 -51.27 70.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 0.0 109.281 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 74' ' ' ARG . . . . . 0.532 ' HG2' ' CE1' ' A' ' 51' ' ' TYR . 4.7 tmm_? -55.13 -33.74 63.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 110.299 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 8.7 t70 -75.48 -30.57 59.93 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.08 -47.3 74.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.123 . . . . 0.0 109.274 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . 0.656 ' CG2' ' CE1' ' A' ' 81' ' ' TYR . 10.3 mt -77.88 -34.68 19.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.449 1.093 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . 0.5 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 0.0 OUTLIER -69.2 -31.09 69.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 0.0 109.31 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 79' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -75.14 -50.02 17.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 80' ' ' ALA . . . . . 0.454 ' CB ' ' HE3' ' A' ' 21' ' ' MET . . . -59.76 -49.58 77.16 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 109.312 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.656 ' CE1' ' CG2' ' A' ' 77' ' ' ILE . 3.6 m-85 -60.57 -42.89 97.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.14 . . . . 0.0 111.017 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 30.2 tt0 -71.48 -24.47 62.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.142 . . . . 0.0 110.282 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 62.2 m -80.62 -36.47 32.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.098 . . . . 0.0 110.008 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 84' ' ' TYR . . . . . 0.701 ' CE2' ' CG2' ' A' ' 40' ' ' ILE . 45.2 m-85 -102.35 3.36 37.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.447 1.092 . . . . 0.0 111.001 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 85' ' ' CYS . . . . . 0.499 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.1 OUTLIER -71.35 142.31 50.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 108.315 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.96 -5.38 34.35 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.483 1.114 . . . . 0.0 110.983 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 87' ' ' ILE . . . . . 0.479 ' CG1' ' O ' ' A' ' 84' ' ' TYR . 9.9 pt -126.65 104.69 13.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.505 0.767 . . . . 0.0 109.316 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 2.9 p-10 -121.75 -0.9 9.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.336 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 19.2 m-20 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 179.995 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 6.0 pm0 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.321 -0.252 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 28.1 t0 -106.85 143.82 34.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 109.249 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.9 mp0 -73.08 -50.75 21.15 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 110.345 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 62.3 mm-40 -51.1 -34.72 31.71 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 110.325 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 52.7 mm-40 -69.07 -31.47 70.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 110.302 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 59.7 t90 -64.62 -40.88 96.25 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 108.026 179.939 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -55.33 -47.25 75.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 109.245 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' MET . . . . . 0.438 ' CE ' HD13 ' A' ' 40' ' ' ILE . 82.9 mtp -50.95 -32.3 20.46 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 0.0 111.016 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 16.0 tt0 -40.57 -72.03 0.07 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.563 1.165 . . . . 0.0 110.291 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.474 ' HB ' ' CD1' ' A' ' 57' ' ' LEU . 4.8 m -74.51 -56.15 5.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 110.383 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.49 ' CD1' ' HA3' ' A' ' 54' ' ' GLY . 4.8 tt -37.64 -64.48 0.38 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' MET . . . . . 0.41 ' CE ' HD13 ' A' ' 30' ' ' LEU . 0.5 OUTLIER -72.36 -29.52 63.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 110.978 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -67.14 -8.83 52.09 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.458 1.099 . . . . 0.0 110.994 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' SER . . . . . 0.468 ' CB ' HD12 ' A' ' 53' ' ' LEU . 0.9 OUTLIER -65.07 -8.94 18.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 0.767 . . . . 0.0 109.954 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.18 9.21 54.16 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.535 1.147 . . . . 0.0 111.034 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.408 ' CG2' ' HB2' ' A' ' 50' ' ' ALA . 68.6 t -73.29 -46.38 50.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.543 0.79 . . . . 0.0 109.298 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.661 ' CD1' ' CE1' ' A' ' 81' ' ' TYR . 54.3 mt -104.59 178.58 4.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.549 1.156 . . . . 0.0 109.286 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -124.15 131.59 53.55 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 109.264 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 23.3 ptt85 -125.2 152.15 44.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 110.278 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 36.9 t -89.9 137.67 32.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 108.292 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 34.9 ttt180 -60.93 -23.85 65.59 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.548 1.155 . . . . 0.0 110.269 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 94.0 mt -91.06 -19.58 7.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.267 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' HIS . . . . . 0.468 ' HB2' ' CG1' ' A' ' 39' ' ' VAL . 1.4 m-70 -124.58 104.41 8.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.631 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 1.8 m120 -96.66 -9.01 30.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 33.9 t0 -106.72 17.34 23.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 1.099 . . . . 0.0 109.264 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.468 ' CG1' ' HB2' ' A' ' 36' ' ' HIS . 0.3 OUTLIER -115.37 149.15 17.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 109.314 179.957 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' ILE . . . . . 0.641 ' CG2' ' CD1' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -125.97 126.47 69.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.317 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 2.3 mt -117.49 143.55 45.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 109.306 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -81.21 134.75 35.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 109.319 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 1.4 t -110.81 -42.66 3.97 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.524 1.14 . . . . 0.0 110.034 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 93.52 29.7 9.83 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.497 1.123 . . . . 0.0 111.003 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 14.2 t30 -95.51 175.34 6.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 0.776 . . . . 0.0 109.283 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -50.33 103.95 0.06 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.295 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.48 -29.83 57.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.319 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 74.4 m -51.95 -46.45 64.76 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.975 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 4.0 p -61.1 -44.03 97.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.971 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.408 ' HB2' ' CG2' ' A' ' 29' ' ' VAL . . . -57.68 -50.19 74.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.27 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.584 ' CE1' HG13 ' A' ' 77' ' ' ILE . 30.8 m-85 -53.96 -46.88 71.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 110.969 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 42.5 mttt -61.11 -49.67 76.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 109.313 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.468 HD12 ' CB ' ' A' ' 27' ' ' SER . 4.0 mt -57.97 -35.38 71.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . 0.576 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -65.07 -47.87 77.04 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.526 1.141 . . . . 0.0 111.018 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.424 ' OG1' ' CD2' ' A' ' 70' ' ' LEU . 1.1 m -67.16 -33.79 76.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 0.772 . . . . 0.0 110.375 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 2.4 t80 -62.44 -52.0 65.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.126 . . . . 0.0 111.021 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.474 ' CD1' ' HB ' ' A' ' 23' ' ' THR . 6.0 tt -69.65 -49.28 55.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.324 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . 0.576 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 1.5 m-85 -44.23 -51.49 8.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 110.996 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 37.2 tt0 -175.21 147.68 0.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 110.306 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.08 -179.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 1.104 . . . . 0.0 109.283 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 22.3 t70 -52.47 99.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.291 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -97.23 17.09 18.04 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 11.8 p -52.38 100.28 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.133 . . . . 0.0 110.026 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -141.63 -175.69 4.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 108.309 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 13.3 m120 -57.53 -172.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.341 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 5.2 tt -48.2 -24.73 1.24 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.275 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 6.1 t80 -37.96 -63.76 0.45 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 111.011 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 11.1 m-80 -93.17 125.08 37.58 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.308 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.4 m -115.55 119.67 36.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.134 . . . . 0.0 110.405 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.424 ' CD2' ' OG1' ' A' ' 55' ' ' THR . 0.4 OUTLIER -73.47 -19.55 60.92 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.536 1.148 . . . . 0.0 109.328 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 9.5 t -51.19 -31.57 20.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 110.42 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.9 tp10 -58.47 -51.3 70.45 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.485 1.116 . . . . 0.0 110.321 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . 0.564 ' HB3' ' CE2' ' A' ' 58' ' ' TYR . . . -63.97 -51.73 62.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 109.288 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' ARG . . . . . 0.538 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 19.8 ttp180 -54.08 -35.82 62.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . 0.415 ' HA ' ' HB3' ' A' ' 78' ' ' LYS . 30.6 t0 -75.23 -29.43 60.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.262 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -63.04 -51.87 65.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.094 . . . . 0.0 109.276 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . 0.644 ' O ' ' CD1' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -76.69 -36.4 26.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 109.268 -179.973 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . 0.538 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 21.8 tptp -65.29 -30.6 71.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 109.294 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' ASP . . . . . 0.406 ' O ' ' N ' ' A' ' 83' ' ' SER . 6.3 t70 -77.15 -51.89 10.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 109.297 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -59.67 -46.24 89.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 109.336 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.661 ' CE1' ' CD1' ' A' ' 30' ' ' LEU . 3.1 m-85 -60.65 -49.71 76.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 110.963 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 18.5 tt0 -69.68 -24.36 63.58 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 110.329 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.406 ' N ' ' O ' ' A' ' 79' ' ' ASP . 2.8 m -69.7 -47.65 62.44 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 110.02 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' TYR . . . . . 0.641 ' CD1' ' CG2' ' A' ' 40' ' ' ILE . 61.8 m-85 -95.49 -4.82 44.22 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 0.0 111.052 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' CYS . . . . . 0.46 ' N ' ' O ' ' A' ' 81' ' ' TYR . 1.4 t -50.07 139.68 13.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 108.339 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 102.64 0.83 49.63 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.464 1.103 . . . . 0.0 111.018 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -126.3 120.72 57.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.451 0.736 . . . . 0.0 109.311 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 33.5 p-10 -110.12 -2.15 17.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -155.18 130.54 9.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.292 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 5.5 p -54.56 131.63 63.81 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.447 1.092 . . . . 0.0 108.291 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.442 ' O ' ' N ' ' A' ' 95' ' ' LYS . 18.3 Cg_endo -74.99 -20.62 16.7 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.5 1.79 . . . . 0.0 111.02 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 44.6 mm-40 -59.44 -49.64 77.01 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.489 1.118 . . . . 0.0 110.273 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 4.2 m -62.35 -33.45 74.74 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 108.283 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 1.9 t -82.04 -14.23 56.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.985 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 91' ' ' PRO . 27.2 tptp -102.34 -10.06 19.81 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.511 1.132 . . . . 0.0 109.309 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 21.4 t80 -128.36 -179.09 4.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 111.021 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 4.5 mp -99.07 139.81 20.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 109.342 179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 10.7 t0 -95.95 102.5 14.3 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.46 1.1 . . . . 0.0 109.299 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 24.4 m-20 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.255 -179.947 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . 0.444 ' HB2' ' CG ' ' A' ' 18' ' ' GLN . 2.2 m-20 -149.04 147.19 28.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 109.293 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 15.3 mm100 -73.92 -45.42 50.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -63.66 -35.98 82.32 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.27 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . 0.444 ' CG ' ' HB2' ' A' ' 15' ' ' ASP . 63.3 mm-40 -58.13 -31.36 67.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 110.298 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 27.4 t90 -53.88 -40.66 66.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 0.0 108.026 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.584 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -63.72 -47.5 80.84 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.556 1.16 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -50.6 -32.1 17.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.135 . . . . 0.0 110.999 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -46.45 -72.51 0.05 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 1.098 . . . . 0.0 110.296 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.457 ' HB ' ' CD1' ' A' ' 57' ' ' LEU . 1.0 OUTLIER -75.08 -53.64 8.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 110.425 179.926 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.452 ' CD1' ' HA3' ' A' ' 54' ' ' GLY . 3.9 tt -37.75 -64.55 0.38 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.261 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' MET . . . . . 0.478 ' CE ' HD12 ' A' ' 30' ' ' LEU . 0.2 OUTLIER -73.64 -30.59 63.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 0.0 110.988 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -66.04 -8.82 44.67 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.455 1.097 . . . . 0.0 110.982 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' SER . . . . . 0.47 ' CB ' HD13 ' A' ' 53' ' ' LEU . 56.1 p -63.6 -10.74 20.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 0.771 . . . . 0.0 110.024 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 97.73 5.43 57.64 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.497 1.123 . . . . 0.0 111.018 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.449 HG11 ' CB ' ' A' ' 50' ' ' ALA . 53.8 t -73.09 -46.48 50.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.516 0.774 . . . . 0.0 109.264 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.566 HD13 ' CE1' ' A' ' 81' ' ' TYR . 95.6 mt -100.52 178.2 4.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.317 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -125.03 131.08 53.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 8.3 ttp180 -125.5 141.23 52.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.321 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.432 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 46.5 t -89.95 136.69 32.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 108.308 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 1.1 tmm_? -57.41 -24.12 53.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.094 . . . . 0.0 110.344 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 5.1 mp -92.05 -19.52 6.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.0 109.344 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' HIS . . . . . 0.432 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 2.8 m-70 -120.81 104.42 9.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.628 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' ASN . . . . . 0.421 ' N ' HD21 ' A' ' 37' ' ' ASN . 1.2 m-80 -97.55 -27.73 14.28 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.276 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -89.96 5.42 46.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.296 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.419 ' HB ' ' CB ' ' A' ' 36' ' ' HIS . 39.7 t -105.35 143.59 16.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.44 1.087 . . . . 0.0 109.315 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' ILE . . . . . 0.705 ' CG2' ' CE2' ' A' ' 84' ' ' TYR . 0.0 OUTLIER -125.53 123.89 65.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 109.279 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 4.5 mt -112.68 158.27 20.24 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 48.0 t0 -94.78 136.53 34.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.337 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' SER . . . . . 0.437 ' CB ' ' O ' ' A' ' 29' ' ' VAL . 3.1 t -94.97 -43.31 8.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.45 1.094 . . . . 0.0 110.021 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.31 32.51 4.88 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.521 1.138 . . . . 0.0 111.035 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 4.4 t-20 -112.65 176.53 4.98 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 0.746 . . . . 0.0 109.258 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 33.2 p-10 -55.92 104.92 0.15 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.512 ' O ' ' CD1' ' A' ' 51' ' ' TYR . . . -69.63 -22.83 63.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.138 . . . . 0.0 109.312 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' SER . . . . . 0.551 ' HA ' ' CD2' ' A' ' 51' ' ' TYR . 25.0 t -53.38 -41.23 65.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.042 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 22.3 t -61.92 -51.45 68.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.019 179.925 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.449 ' CB ' HG11 ' A' ' 29' ' ' VAL . . . -51.87 -41.8 62.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 109.301 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.574 ' CE1' HG13 ' A' ' 77' ' ' ILE . 5.3 m-30 -62.04 -46.7 88.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 111.002 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 27.0 tptp -59.23 -46.85 87.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.47 HD13 ' CB ' ' A' ' 27' ' ' SER . 1.0 OUTLIER -66.25 -34.19 77.44 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.302 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . 0.545 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -63.73 -51.85 50.52 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.481 1.113 . . . . 0.0 110.992 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 87.0 m -66.81 -34.24 77.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 0.734 . . . . 0.0 110.357 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 1.9 t80 -59.6 -52.12 66.9 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.47 1.106 . . . . 0.0 111.003 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.457 ' CD1' ' HB ' ' A' ' 23' ' ' THR . 9.3 tt -70.92 -49.24 47.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.467 1.104 . . . . 0.0 109.282 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . 0.584 ' CE1' ' CB ' ' A' ' 20' ' ' ALA . 1.8 m-85 -46.79 -41.47 15.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 111.023 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . 0.401 ' C ' ' O ' ' A' ' 58' ' ' TYR . 28.4 tt0 38.64 30.52 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 110.312 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . 0.441 ' N ' ' O ' ' A' ' 58' ' ' TYR . 0.0 OUTLIER -42.94 -29.74 0.35 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.451 1.095 . . . . 0.0 109.263 179.982 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -132.76 145.14 50.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 109.304 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 7.8 p-10 -109.51 -16.55 13.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.306 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 11.0 t -135.61 150.87 49.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.467 1.105 . . . . 0.0 110.021 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 34.0 m -62.65 116.06 4.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 108.327 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 11.1 t-20 -143.63 152.58 41.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 1.4 pt? -89.59 10.41 23.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 109.271 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 33.8 t80 -90.01 -59.3 2.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.148 . . . . 0.0 111.01 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 5.3 p-10 -73.88 135.02 43.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 109.316 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.8 m -115.43 124.78 52.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 110.405 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.443 ' CD1' ' O ' ' A' ' 70' ' ' LEU . 1.2 tp -68.19 -20.55 64.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 109.295 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 74.6 m -54.58 -31.82 57.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 110.394 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -59.93 -50.73 72.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 110.31 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -63.73 -51.88 62.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.28 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 74' ' ' ARG . . . . . 0.52 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 0.5 OUTLIER -55.83 -34.56 65.49 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.506 1.129 . . . . 0.0 110.297 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . 0.432 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 3.0 t70 -75.9 -29.25 58.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.148 . . . . 0.0 109.345 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -64.29 -51.96 60.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.284 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . 0.646 ' O ' ' CD1' ' A' ' 81' ' ' TYR . 0.1 OUTLIER -75.15 -35.43 34.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 109.292 -179.982 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . 0.52 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 0.1 OUTLIER -68.99 -28.98 67.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.424 1.078 . . . . 0.0 109.344 179.962 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 79' ' ' ASP . . . . . 0.501 ' O ' ' CB ' ' A' ' 83' ' ' SER . 6.2 t0 -76.01 -49.55 17.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.149 . . . . 0.0 109.29 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -63.49 -48.17 78.72 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.646 ' CD1' ' O ' ' A' ' 77' ' ' ILE . 3.3 m-85 -56.77 -49.04 76.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.986 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 41.1 tt0 -75.54 -23.39 56.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 110.256 -179.95 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.501 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 29.0 t -79.38 -27.46 41.88 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 0.0 110.01 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 84' ' ' TYR . . . . . 0.705 ' CE2' ' CG2' ' A' ' 40' ' ' ILE . 35.5 m-85 -114.03 -0.15 14.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 0.0 110.99 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 85' ' ' CYS . . . . . 0.488 ' N ' ' O ' ' A' ' 81' ' ' TYR . 29.5 p -46.33 141.46 3.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.465 1.103 . . . . 0.0 108.264 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 99.38 -32.04 7.62 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.496 1.122 . . . . 0.0 111.035 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 12.5 mt -81.76 93.96 2.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.508 0.77 . . . . 0.0 109.282 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 8.2 p-10 -81.34 -36.81 29.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.303 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 73.7 m-20 -158.46 135.1 9.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.264 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 27.1 p -52.13 109.66 1.52 Allowed Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.12 . . . . 0.0 108.308 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -14.65 21.09 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.456 1.766 . . . . 0.0 111.016 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . 0.563 ' O ' ' CD2' ' A' ' 96' ' ' TYR . 10.1 mp0 -62.64 -35.89 81.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.546 1.154 . . . . 0.0 110.268 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 1.5 m -68.31 -39.19 82.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 108.274 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 41.0 t -68.74 -30.05 68.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.544 1.152 . . . . 0.0 110.042 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.403 ' N ' ' HD2' ' A' ' 95' ' ' LYS . 0.1 OUTLIER -87.4 -18.62 29.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 -179.97 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . 0.563 ' CD2' ' O ' ' A' ' 92' ' ' GLN . 3.7 m-85 -93.29 112.7 24.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.442 1.089 . . . . 0.0 111.043 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 13.4 mt -82.98 164.79 2.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -95.88 102.43 14.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.324 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 1.1 p30 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 -179.985 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.256 -0.275 . . . . 0.0 110.256 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.5 m-20 -77.07 -28.37 54.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.314 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 34.7 mt-30 -58.15 -37.13 74.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 110.324 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -51.09 -40.2 57.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.518 1.137 . . . . 0.0 110.314 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 15.9 tt0 -61.86 -31.6 71.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 110.296 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 11.6 t90 -62.07 -36.6 82.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 108.013 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.708 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -70.59 -46.57 63.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 85.2 mtp -50.75 -24.54 3.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 111.021 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 4.2 tt0 -43.36 -72.9 0.05 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.317 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.461 HG23 ' CD2' ' A' ' 57' ' ' LEU . 10.1 t -74.45 -52.05 13.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 110.393 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.49 ' CD1' ' HA3' ' A' ' 54' ' ' GLY . 9.7 tt -38.61 -61.9 0.66 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.267 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' MET . . . . . 0.472 ' CE ' HD11 ' A' ' 30' ' ' LEU . 0.6 OUTLIER -71.56 -32.83 68.53 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.137 . . . . 0.0 110.958 -179.968 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . 0.421 ' N ' ' HG2' ' A' ' 25' ' ' MET . . . -63.18 -11.31 38.62 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.553 1.158 . . . . 0.0 111.019 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 16.7 m -63.73 -9.57 15.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 0.764 . . . . 0.0 110.006 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.15 4.91 57.42 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.536 1.147 . . . . 0.0 111.022 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.468 ' CG2' ' HB1' ' A' ' 50' ' ' ALA . 19.0 t -73.49 -46.3 49.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.505 0.768 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.58 HD12 ' CE1' ' A' ' 81' ' ' TYR . 72.8 mt -101.62 178.27 4.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -125.3 139.5 53.64 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 109.265 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 4.7 ptm180 -125.01 116.41 22.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 110.297 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.557 ' CB ' ' CE1' ' A' ' 36' ' ' HIS . 0.5 OUTLIER -66.41 128.88 37.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 108.316 179.976 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 5.9 ptp85 -61.64 -22.79 65.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 110.347 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' ILE . . . . . 0.432 ' CG2' ' CD2' ' A' ' 36' ' ' HIS . 2.9 tt -77.77 -19.37 13.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.095 . . . . 0.0 109.293 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' HIS . . . . . 0.557 ' CE1' ' CB ' ' A' ' 33' ' ' CYS . 1.6 p80 -157.59 111.48 2.58 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.458 1.099 . . . . 0.0 109.61 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 34.2 m120 -89.0 -8.51 53.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.305 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 20.1 t70 -88.38 13.05 12.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -124.4 155.49 32.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' ILE . . . . . 0.699 ' CG2' ' CD1' ' A' ' 84' ' ' TYR . 0.1 OUTLIER -124.08 141.39 44.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 109.306 179.989 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . 0.425 ' N ' HG12 ' A' ' 40' ' ' ILE . 4.9 mp -119.99 136.31 54.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.554 1.159 . . . . 0.0 109.364 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.491 ' O ' ' CB ' ' A' ' 88' ' ' ASP . 2.2 m-20 -87.12 105.01 16.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 39.6 t -88.51 -38.67 14.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.562 1.164 . . . . 0.0 110.018 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.18 3.18 51.3 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.537 1.148 . . . . 0.0 111.01 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 8.3 m120 -58.59 162.74 3.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 0.772 . . . . 0.0 109.277 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 94.8 m-20 -54.03 107.4 0.26 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.135 . . . . 0.0 109.318 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.25 -13.57 60.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 2.6 p -52.93 -50.13 64.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.969 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 19.9 m -62.83 -29.09 70.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.006 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.468 ' HB1' ' CG2' ' A' ' 29' ' ' VAL . . . -72.07 -39.56 68.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.111 . . . . 0.0 109.303 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.563 ' CD1' HD11 ' A' ' 77' ' ' ILE . 36.6 m-85 -70.73 -47.17 61.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.122 . . . . 0.0 111.017 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.87 -49.92 74.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 0.0 109.282 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 3.0 tm? -69.02 -34.03 74.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.297 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . 0.49 ' HA3' ' CD1' ' A' ' 24' ' ' LEU . . . -60.77 -53.76 42.6 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.445 1.091 . . . . 0.0 111.04 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.432 ' OG1' ' CD1' ' A' ' 70' ' ' LEU . 8.5 m -64.89 -35.75 82.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.523 0.778 . . . . 0.0 110.367 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' TYR . . . . . 0.4 ' O ' ' O ' ' A' ' 59' ' ' GLN . 1.2 t80 -56.55 -49.37 75.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.174 . . . . 0.0 110.975 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.461 ' CD2' HG23 ' A' ' 23' ' ' THR . 1.3 tp -74.29 -49.36 23.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.286 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . 0.708 ' CE1' ' CB ' ' A' ' 20' ' ' ALA . 2.8 m-85 -52.28 -33.43 41.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 111.051 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . 0.457 HE22 ' N ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -115.66 111.43 20.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 110.28 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 15.8 ptpt -112.2 134.38 53.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 67.48 44.3 1.77 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.457 ' N ' HE22 ' A' ' 59' ' ' GLN . 1.3 p30 -50.35 -49.14 54.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.472 1.108 . . . . 0.0 109.312 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 25.9 m 55.81 35.5 25.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.016 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 1.9 t 53.64 44.43 29.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 108.314 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 24.2 t-20 -113.63 -37.1 4.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.272 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 10.8 mp 54.92 44.9 27.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.268 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 22.8 t80 -60.62 -63.51 1.27 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.533 1.145 . . . . 0.0 110.991 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 9.7 t30 -67.94 131.93 46.4 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.512 1.132 . . . . 0.0 109.307 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 2.0 t -73.65 132.06 42.33 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 1.109 . . . . 0.0 110.379 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.496 ' CD1' ' O ' ' A' ' 70' ' ' LEU . 1.0 OUTLIER -73.07 -20.41 60.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 109.279 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 6.5 m -59.14 -32.39 69.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.398 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 34.6 mm-40 -68.69 -50.66 49.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 110.278 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . 0.563 ' HB2' ' CD2' ' A' ' 58' ' ' TYR . . . -60.11 -47.83 84.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.559 1.162 . . . . 0.0 109.339 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 74' ' ' ARG . . . . . 0.511 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 0.0 OUTLIER -62.29 -33.4 74.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 110.335 179.983 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -71.48 -30.72 66.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.137 . . . . 0.0 109.304 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -69.14 -51.15 41.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.252 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . 0.614 ' O ' ' CD1' ' A' ' 81' ' ' TYR . 0.6 OUTLIER -72.37 -29.79 32.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.332 179.979 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 23.6 ttpt -69.35 -38.27 78.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 79' ' ' ASP . . . . . 0.44 ' O ' ' N ' ' A' ' 83' ' ' SER . 10.1 t0 -75.82 -42.67 49.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -62.44 -51.15 68.66 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.525 1.141 . . . . 0.0 109.281 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.614 ' CD1' ' O ' ' A' ' 77' ' ' ILE . 3.6 m-85 -58.19 -49.73 76.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.43 1.081 . . . . 0.0 111.013 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 8.8 tt0 -71.3 -23.99 62.05 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.47 1.106 . . . . 0.0 110.323 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.44 ' N ' ' O ' ' A' ' 79' ' ' ASP . 3.1 m -66.25 -47.75 72.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 110.012 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 84' ' ' TYR . . . . . 0.699 ' CD1' ' CG2' ' A' ' 40' ' ' ILE . 68.7 m-85 -100.95 -3.25 29.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 111.017 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 85' ' ' CYS . . . . . 0.469 ' N ' ' O ' ' A' ' 81' ' ' TYR . 0.5 OUTLIER -41.34 130.37 2.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 108.283 -179.962 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.55 -24.66 23.51 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.557 1.161 . . . . 0.0 110.997 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 87' ' ' ILE . . . . . 0.407 ' CD1' ' O ' ' A' ' 84' ' ' TYR . 3.7 mp -107.15 109.68 29.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.556 0.798 . . . . 0.0 109.272 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . 0.491 ' CB ' ' O ' ' A' ' 42' ' ' ASP . 9.0 p-10 -112.4 -33.08 6.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 109.272 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 26.4 m-20 -142.15 147.52 36.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.342 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 2.0 m -82.1 142.5 47.89 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 108.272 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.476 ' O ' ' CB ' ' A' ' 95' ' ' LYS . 18.4 Cg_endo -74.91 -30.39 7.39 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.462 1.77 . . . . 0.0 111.017 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . 0.413 ' O ' ' N ' ' A' ' 96' ' ' TYR . 4.5 tp60 -78.46 -49.62 13.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 110.317 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 93' ' ' CYS . . . . . 0.602 ' O ' ' CD1' ' A' ' 96' ' ' TYR . 74.9 m -56.23 -32.8 64.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 108.282 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 3.9 t -86.79 -31.9 20.63 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.507 1.13 . . . . 0.0 109.984 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.476 ' CB ' ' O ' ' A' ' 91' ' ' PRO . 6.0 tmtm? -80.01 -5.84 56.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.147 . . . . 0.0 109.295 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . 0.602 ' CD1' ' O ' ' A' ' 93' ' ' CYS . 0.0 OUTLIER -73.54 -178.35 3.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 110.97 -179.989 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.9 tp -127.84 134.13 65.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.153 . . . . 0.0 109.296 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 14.3 t70 -95.86 102.49 14.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.279 -179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 23.6 m-20 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.319 -179.974 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.431 ' N ' ' OE2' ' A' ' 14' ' ' GLU . 1.4 mp0 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.296 -0.261 . . . . 0.0 110.296 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 18.8 m-20 -112.2 143.65 42.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.127 . . . . 0.0 109.263 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 32.0 mt-30 -70.8 -36.84 73.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 110.368 179.923 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 13.2 mm-40 -65.02 -48.36 74.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.533 1.146 . . . . 0.0 110.284 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 3.4 tt0 -69.2 -38.98 78.91 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.15 . . . . 0.0 110.287 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 58.8 t90 -57.34 -33.81 68.14 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.418 ' HB2' ' CE1' ' A' ' 58' ' ' TYR . . . -67.56 -36.64 81.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.286 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' MET . . . . . 0.471 ' HG3' ' CB ' ' A' ' 25' ' ' MET . 2.4 tpp -58.1 -14.75 7.41 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.546 1.154 . . . . 0.0 111.027 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.464 ' C ' ' O ' ' A' ' 21' ' ' MET . 17.6 tt0 -33.86 -84.99 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 110.314 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.479 ' O ' ' C ' ' A' ' 24' ' ' LEU . 2.0 m -62.98 -54.35 39.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 110.451 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.502 ' CD1' ' HA3' ' A' ' 54' ' ' GLY . 8.7 tt -34.51 -73.1 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 109.318 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' MET . . . . . 0.475 ' CE ' HD13 ' A' ' 30' ' ' LEU . 23.5 ttm -64.73 -33.98 77.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 110.996 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -57.64 -16.33 22.4 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.544 1.153 . . . . 0.0 111.031 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 22.4 m -63.24 -12.55 29.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 0.783 . . . . 0.0 110.063 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 96.86 19.91 25.46 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.527 1.142 . . . . 0.0 110.964 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.499 ' CG2' ' CB ' ' A' ' 50' ' ' ALA . 7.2 t -73.27 -46.87 48.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.538 0.787 . . . . 0.0 109.238 -179.939 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.668 ' CD1' ' CE1' ' A' ' 81' ' ' TYR . 26.5 mt -112.11 178.54 4.27 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.0 109.294 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -120.08 130.85 54.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 109.291 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 8.9 ptt-85 -125.78 155.77 40.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 110.289 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.413 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 18.1 t -90.02 138.44 31.5 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 0.0 108.277 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 2.8 mmm180 -61.75 -26.0 67.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.144 . . . . 0.0 110.296 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' ILE . . . . . 0.566 HG22 ' CE1' ' A' ' 36' ' ' HIS . 1.5 tp -91.54 -19.07 7.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 109.252 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' HIS . . . . . 0.566 ' CE1' HG22 ' A' ' 35' ' ' ILE . 12.2 m-70 -119.3 104.25 10.22 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.598 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 9.2 t-20 -97.72 -12.97 21.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.262 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.9 p30 -104.27 17.52 23.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.467 ' CG1' ' HB2' ' A' ' 36' ' ' HIS . 0.3 OUTLIER -118.88 146.47 23.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 109.268 179.973 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' ILE . . . . . 0.568 HG21 ' CD2' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -125.92 130.16 72.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.526 1.141 . . . . 0.0 109.265 -179.981 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 4.6 mt -118.67 147.64 43.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.519 1.137 . . . . 0.0 109.279 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.466 ' HA ' ' CD2' ' A' ' 30' ' ' LEU . 3.2 p30 -89.93 119.69 30.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.279 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 8.4 m -97.7 -45.33 6.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 110.014 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.23 30.44 5.67 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.502 1.126 . . . . 0.0 111.014 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 30.9 m120 -91.39 172.09 8.76 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 0.77 . . . . 0.0 109.348 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.26 102.31 0.38 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.283 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.4 ' HB2' ' CE2' ' A' ' 51' ' ' TYR . . . -66.24 -17.11 64.54 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.479 1.112 . . . . 0.0 109.265 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 8.0 t -52.78 -31.99 41.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.025 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 7.4 t -73.07 -34.17 66.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 110.023 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.499 ' CB ' ' CG2' ' A' ' 29' ' ' VAL . . . -71.55 -38.47 71.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.463 1.102 . . . . 0.0 109.339 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.587 ' CE1' HD12 ' A' ' 77' ' ' ILE . 57.0 m-85 -72.06 -47.2 53.29 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 0.0 110.968 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' LYS . . . . . 0.469 ' CG ' ' N ' ' A' ' 53' ' ' LEU . 5.7 ptmm? -64.42 -50.02 69.25 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.469 ' N ' ' CG ' ' A' ' 52' ' ' LYS . 2.8 tm? -70.92 -32.28 69.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . 0.546 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -63.32 -50.22 64.38 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.495 1.122 . . . . 0.0 110.99 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.44 ' OG1' ' CD1' ' A' ' 70' ' ' LEU . 1.0 OUTLIER -67.28 -37.87 84.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 0.775 . . . . 0.0 110.415 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' TYR . . . . . 0.432 ' O ' ' N ' ' A' ' 60' ' ' LYS . 55.5 t80 -56.74 -50.15 73.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.986 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 3.1 tt -72.3 -49.24 36.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.283 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . 0.576 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 2.3 m-85 -50.37 -29.63 10.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 110.995 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . 0.426 ' NE2' ' O ' ' A' ' 55' ' ' THR . 2.7 mp0 -101.71 -70.57 0.74 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.518 1.136 . . . . 0.0 110.339 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . 0.432 ' N ' ' O ' ' A' ' 56' ' ' TYR . 16.0 tttp 54.45 44.2 29.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.287 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -171.01 151.8 3.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 14.4 p-10 -114.91 -0.7 13.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.322 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 4.6 p -87.49 6.72 32.7 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 110.002 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 16.7 m -66.72 -14.91 63.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 108.306 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 17.7 t-20 63.24 46.92 4.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.128 . . . . 0.0 109.328 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER 41.2 38.46 0.76 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 23.6 t80 -102.47 -34.43 9.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 0.0 111.011 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . 0.406 ' ND2' ' HG2' ' A' ' 59' ' ' GLN . 3.2 p-10 -57.04 129.35 41.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 21.8 p -97.89 120.01 37.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 110.44 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.44 ' CD1' ' OG1' ' A' ' 55' ' ' THR . 1.3 tp -68.44 -20.57 64.65 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.442 1.089 . . . . 0.0 109.318 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 71' ' ' THR . . . . . 0.49 ' O ' ' CB ' ' A' ' 75' ' ' ASP . 13.2 t -58.26 -31.6 67.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.555 1.159 . . . . 0.0 110.393 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.8 tp10 -68.46 -41.31 80.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 110.313 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . 0.576 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -69.75 -51.72 31.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 74' ' ' ARG . . . . . 0.566 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 0.0 OUTLIER -63.59 -29.68 70.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 110.298 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . 0.49 ' CB ' ' O ' ' A' ' 71' ' ' THR . 3.5 t70 -76.2 -33.0 59.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.341 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -67.29 -51.39 53.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 109.286 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . 0.618 ' O ' ' CD1' ' A' ' 81' ' ' TYR . 29.8 pt -70.54 -30.36 42.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 0.0 109.308 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . 0.502 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 7.4 ttpt -69.74 -33.3 72.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 109.279 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 79' ' ' ASP . . . . . 0.433 ' O ' ' N ' ' A' ' 83' ' ' SER . 16.2 t0 -72.3 -51.34 21.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.293 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -61.15 -51.29 69.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.128 . . . . 0.0 109.306 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.668 ' CE1' ' CD1' ' A' ' 30' ' ' LEU . 3.4 m-30 -52.51 -49.58 64.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 111.041 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -74.24 -24.15 59.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.285 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.433 ' N ' ' O ' ' A' ' 79' ' ' ASP . 46.8 t -78.55 -24.96 45.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 0.0 110.003 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 84' ' ' TYR . . . . . 0.568 ' CD2' HG21 ' A' ' 40' ' ' ILE . 38.2 m-85 -111.44 -7.39 14.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 111.037 179.934 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 85' ' ' CYS . . . . . 0.462 ' N ' ' O ' ' A' ' 81' ' ' TYR . 15.6 t -49.34 140.15 10.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 108.29 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 106.81 2.48 36.85 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.468 1.105 . . . . 0.0 111.002 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 11.9 mt -120.87 104.33 15.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.505 0.768 . . . . 0.0 109.318 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 9.1 m-20 -79.18 -39.19 33.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.303 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -157.09 149.57 23.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.285 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 4.1 p -51.86 126.13 32.31 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 108.338 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.437 ' O ' ' N ' ' A' ' 95' ' ' LYS . 18.4 Cg_endo -75.05 -22.52 14.63 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.505 1.792 . . . . 0.0 111.003 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 79.2 mt-30 -57.54 -46.91 83.31 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.527 1.142 . . . . 0.0 110.283 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 2.1 m -60.9 -34.96 75.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 108.349 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 2.8 t -82.43 -15.37 52.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.024 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.437 ' N ' ' O ' ' A' ' 91' ' ' PRO . 20.5 tptm -91.88 -18.3 23.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 0.0 109.338 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 32.3 m-85 -129.27 -179.02 4.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 111.015 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 16.5 tt -59.95 153.89 4.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.135 . . . . 0.0 109.287 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 63.7 t0 -95.94 102.35 14.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.151 . . . . 0.0 109.321 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 5.3 p-10 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.147 . . . . 0.0 109.303 -179.956 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 20.4 mt-10 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -146.42 104.19 3.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 35.6 mt-30 -67.34 -36.79 82.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.135 . . . . 0.0 110.255 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -51.13 -41.7 60.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.257 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 51.0 mt-30 -57.9 -32.02 67.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 110.305 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 37.1 t90 -64.83 -37.94 89.29 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 107.972 -1.121 . . . . 0.0 107.972 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.404 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -63.03 -42.31 99.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 109.358 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' MET . . . . . 0.466 ' CE ' HD12 ' A' ' 40' ' ' ILE . 81.3 mtp -50.71 -21.03 1.42 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.105 . . . . 0.0 111.01 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 10.6 tt0 -41.52 -83.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.09 . . . . 0.0 110.318 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.465 ' CG2' ' HG ' ' A' ' 57' ' ' LEU . 5.8 t -65.8 -49.89 66.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 110.374 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.497 HD11 ' CD1' ' A' ' 77' ' ' ILE . 9.5 tt -38.43 -68.38 0.16 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 109.294 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' MET . . . . . 0.469 ' CE ' ' HB ' ' A' ' 40' ' ' ILE . 0.9 OUTLIER -73.57 -24.05 60.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 111.048 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -70.85 -8.25 63.61 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.539 1.15 . . . . 0.0 111.017 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 17.2 t -63.38 -9.36 11.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 0.768 . . . . 0.0 110.006 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.06 6.98 56.69 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.562 1.164 . . . . 0.0 110.99 179.937 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.445 HG12 ' CB ' ' A' ' 50' ' ' ALA . 21.7 t -73.31 -46.05 50.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.493 0.761 . . . . 0.0 109.283 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.657 ' CD1' ' CE1' ' A' ' 81' ' ' TYR . 21.6 mt -102.3 178.18 4.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -123.92 138.32 54.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.135 . . . . 0.0 109.326 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.8 mpp_? -125.07 155.58 39.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 110.259 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 39.3 t -86.04 135.98 33.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 108.319 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 16.9 tpt85 -57.49 -19.43 24.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.093 . . . . 0.0 110.304 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 2.5 mm -100.52 -19.52 5.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 109.286 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' HIS . . . . . 0.469 ' HB3' ' CG2' ' A' ' 39' ' ' VAL . 4.2 m-70 -117.36 104.21 10.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.598 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 4.7 m-80 -98.13 -8.38 27.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.258 -179.942 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 18.6 p-10 -106.15 -15.12 14.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.469 ' CG2' ' HB3' ' A' ' 36' ' ' HIS . 76.4 t -86.46 155.47 3.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 109.306 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' ILE . . . . . 0.585 HG23 ' CD2' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -123.61 140.06 48.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.105 . . . . 0.0 109.299 179.964 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 1.1 mt -132.39 146.65 52.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -73.95 126.0 29.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 109.287 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 1.2 t -103.27 -52.43 3.02 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.457 1.098 . . . . 0.0 110.025 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 98.06 36.55 4.67 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.49 1.119 . . . . 0.0 111.048 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 3.8 m120 -105.02 169.96 8.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 0.792 . . . . 0.0 109.28 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 27.4 t0 -53.44 101.17 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.454 1.096 . . . . 0.0 109.255 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.539 ' O ' ' CD2' ' A' ' 51' ' ' TYR . . . -73.44 -11.42 60.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.296 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 22.4 t -58.58 -41.26 85.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 109.973 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 63.8 m -73.8 -25.35 60.07 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.538 1.149 . . . . 0.0 110.018 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.445 ' CB ' HG12 ' A' ' 29' ' ' VAL . . . -72.09 -50.33 29.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 0.0 109.29 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.539 ' CD2' ' O ' ' A' ' 47' ' ' ALA . 21.9 m-85 -65.01 -41.82 94.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 111.028 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' LYS . . . . . 0.47 ' CG ' ' N ' ' A' ' 53' ' ' LEU . 7.0 ptmt -63.64 -49.77 71.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 109.299 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.47 ' N ' ' CG ' ' A' ' 52' ' ' LYS . 2.2 tm? -68.04 -29.47 68.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.308 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . 0.593 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -68.42 -47.1 59.63 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.504 1.127 . . . . 0.0 111.002 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 23.3 p -64.48 -42.98 95.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 0.749 . . . . 0.0 110.426 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 12.1 m-30 -62.0 -42.07 98.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 110.957 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.499 ' CD1' ' C ' ' A' ' 57' ' ' LEU . 0.0 OUTLIER -76.09 -30.27 58.24 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . 0.593 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 2.8 m-85 -76.13 -28.63 57.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 111.026 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 49.2 mt-30 -96.77 5.36 50.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 110.285 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 2.2 tppp? -94.98 -60.1 1.76 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 109.278 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 19.6 t70 -54.02 -68.86 0.15 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.266 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 8.4 t30 -166.4 174.85 8.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 95.9 p -101.39 136.12 41.75 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.154 . . . . 0.0 110.026 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -63.9 -25.67 68.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 108.308 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 60.7 m-20 -151.33 174.78 12.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.34 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 4.5 mp -53.38 -36.17 61.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 109.323 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 2.9 t80 -115.42 115.04 25.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 111.011 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 69.4 m-20 -68.9 114.96 7.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.107 . . . . 0.0 109.279 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 7.6 p -98.59 120.04 38.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 0.0 110.409 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.55 -38.6 90.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.347 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 71' ' ' THR . . . . . 0.412 ' HA ' ' NE ' ' A' ' 74' ' ' ARG . 4.7 t -57.46 -34.14 68.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 110.413 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 22.5 tt0 -70.01 -36.98 75.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 110.298 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -69.74 -51.5 33.64 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 109.305 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 74' ' ' ARG . . . . . 0.479 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 8.7 ptp180 -63.7 -28.58 69.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 4.4 t70 -75.93 -35.05 59.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 0.0 109.248 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -67.55 -44.16 78.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . 0.689 ' CG2' ' CE1' ' A' ' 81' ' ' TYR . 3.6 mt -75.62 -36.89 35.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.3 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . 0.479 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 20.3 tptt -70.86 -28.97 64.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 109.275 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 79' ' ' ASP . . . . . 0.497 ' O ' ' CB ' ' A' ' 83' ' ' SER . 0.1 OUTLIER -74.41 -47.74 32.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -66.15 -41.35 90.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.134 . . . . 0.0 109.286 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.689 ' CE1' ' CG2' ' A' ' 77' ' ' ILE . 3.6 m-30 -61.64 -52.92 62.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 111.018 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 15.0 tm-20 -72.23 -25.77 61.77 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 1.119 . . . . 0.0 110.311 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 9.3 t -67.17 -39.05 86.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.145 . . . . 0.0 110.007 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 84' ' ' TYR . . . . . 0.585 ' CD2' HG23 ' A' ' 40' ' ' ILE . 23.0 m-85 -102.71 -10.64 19.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 110.99 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 85' ' ' CYS . . . . . 0.452 ' N ' ' O ' ' A' ' 81' ' ' TYR . 1.5 t -43.83 140.43 1.94 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 108.295 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 105.33 -31.0 8.97 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.529 1.143 . . . . 0.0 111.0 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 5.2 mp -99.3 100.91 11.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.455 0.738 . . . . 0.0 109.309 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 51.2 p-10 -116.67 -1.64 12.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 0.0 109.345 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . 0.4 ' O ' ' HD3' ' A' ' 91' ' ' PRO . 12.8 t70 -158.03 131.94 7.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 109.299 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -109.0 100.45 40.21 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.144 . . . . 0.0 108.321 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.4 ' HD3' ' O ' ' A' ' 89' ' ' ASP . 18.4 Cg_endo -74.97 -13.31 21.51 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.52 1.8 . . . . 0.0 111.036 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 16.5 mt-30 -56.17 -50.13 72.05 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 110.307 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 29.8 p -76.5 -32.96 58.62 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 0.0 108.308 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 9.1 t -62.05 -31.66 72.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.001 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 1.6 mptm? -89.53 -33.47 16.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 109.278 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 28.0 t80 -50.09 108.84 0.24 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.135 . . . . 0.0 110.988 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . 0.421 ' CD1' ' C ' ' A' ' 97' ' ' ILE . 0.0 OUTLIER -52.06 125.73 6.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 109.286 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 22.8 m-20 -95.84 102.41 14.21 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 179.946 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 55.5 t0 . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 0.0 109.339 179.958 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 37.2 mt-10 . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.308 -0.256 . . . . 0.0 110.308 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER 57.69 45.38 19.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 34.6 mt-30 -70.33 -38.44 74.89 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.551 1.157 . . . . 0.0 110.321 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -53.11 -35.23 59.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.138 . . . . 0.0 110.266 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 12.5 tt0 -56.88 -31.42 64.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 1.098 . . . . 0.0 110.297 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 11.1 t90 -55.43 -45.84 76.75 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.003 -1.11 . . . . 0.0 108.003 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -61.55 -33.93 74.69 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.533 1.145 . . . . 0.0 109.314 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' MET . . . . . 0.429 ' CE ' HD12 ' A' ' 40' ' ' ILE . 0.0 OUTLIER -59.88 -22.6 62.56 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.519 1.137 . . . . 0.0 110.972 -179.964 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.457 ' CG ' ' N ' ' A' ' 23' ' ' THR . 6.3 pt20 -52.95 -44.43 67.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.306 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.457 ' N ' ' CG ' ' A' ' 22' ' ' GLN . 2.8 m -76.42 -64.45 1.1 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.12 . . . . 0.0 110.437 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.487 ' HB2' ' CA ' ' A' ' 54' ' ' GLY . 0.0 OUTLIER -37.11 -53.72 1.0 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' MET . . . . . 0.459 ' CE ' HD11 ' A' ' 30' ' ' LEU . 1.5 ptm -73.55 -34.51 65.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 111.005 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 23' ' ' THR . . . -66.3 -8.75 46.14 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.533 1.146 . . . . 0.0 110.998 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 50.7 m -63.4 -8.78 9.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 0.743 . . . . 0.0 109.992 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.71 3.79 57.13 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.542 1.151 . . . . 0.0 110.969 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.45 ' CG1' ' OH ' ' A' ' 81' ' ' TYR . 47.2 t -73.65 -46.53 47.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 0.759 . . . . 0.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.639 ' CD2' ' CZ ' ' A' ' 81' ' ' TYR . 86.2 mt -100.64 178.03 4.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.436 1.085 . . . . 0.0 109.278 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -124.98 131.22 53.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.323 179.932 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 10.3 ptm180 -125.45 153.12 43.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.281 -179.933 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.468 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 4.4 t -90.03 137.0 32.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 108.27 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 13.2 mmt85 -65.18 -10.87 34.8 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 110.301 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' ILE . . . . . 0.545 HG21 ' CE1' ' A' ' 36' ' ' HIS . 67.3 mt -107.3 -3.57 10.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.553 1.158 . . . . 0.0 109.279 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' HIS . . . . . 0.545 ' CE1' HG21 ' A' ' 35' ' ' ILE . 3.4 m-70 -144.32 115.14 7.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.59 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 19.0 t-20 -97.26 -8.39 29.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 12.0 p-10 -97.22 -8.38 30.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 109.299 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -84.98 133.17 29.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.44 1.088 . . . . 0.0 109.341 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' ILE . . . . . 0.688 ' CG2' ' CE2' ' A' ' 84' ' ' TYR . 1.4 tt -126.13 119.24 53.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.272 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . 0.442 ' CD2' ' HD3' ' A' ' 91' ' ' PRO . 2.0 mt -112.24 154.37 25.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.52 1.138 . . . . 0.0 109.33 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 15.3 t0 -96.51 137.15 36.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 0.0 109.32 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 18.7 m -107.4 -39.72 5.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 110.046 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.58 -10.08 55.96 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.526 1.141 . . . . 0.0 111.015 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 5.8 m120 -62.69 168.37 3.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 0.745 . . . . 0.0 109.284 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 52.3 t0 -49.05 102.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.552 ' O ' ' CG ' ' A' ' 51' ' ' TYR . . . -76.61 -11.13 59.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.094 . . . . 0.0 109.315 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 2.1 t -63.09 -39.25 94.15 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 110.008 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 19.8 m -61.01 -54.99 38.12 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.556 1.16 . . . . 0.0 110.019 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -58.26 -51.16 70.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.634 ' CD1' ' CD1' ' A' ' 77' ' ' ILE . 13.7 m-30 -52.73 -34.81 54.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 110.978 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -67.21 -48.93 66.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.43 HD12 ' CB ' ' A' ' 23' ' ' THR . 3.0 tm? -58.34 -49.1 78.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.32 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . 0.511 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -65.58 -35.57 91.35 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.513 1.133 . . . . 0.0 110.982 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 1.2 m -57.19 -51.11 70.66 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.567 0.804 . . . . 0.0 110.405 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 10.1 t80 -73.02 -31.75 64.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 111.035 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 5.2 tt -73.03 -25.94 61.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 109.357 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . 0.511 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 6.4 m-85 -88.72 -31.74 18.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 111.039 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 4.7 pt20 -78.62 -5.89 54.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 110.317 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . 0.442 ' HA ' ' CE ' ' A' ' 60' ' ' LYS . 0.2 OUTLIER -92.08 124.69 36.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.432 1.083 . . . . 0.0 109.278 -179.946 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -150.19 142.59 24.33 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 0.0 109.348 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 64.1 t30 -84.64 -39.75 18.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 109.287 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 53.6 m -66.96 -64.54 0.83 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 110.005 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 17.5 t 63.29 38.08 10.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.545 1.153 . . . . 0.0 108.328 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.7 p-10 -88.41 -25.16 22.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.266 -179.943 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 7.2 tt -136.83 125.77 24.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.291 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 44.6 m-85 -70.53 108.06 4.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 110.997 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 17.9 p30 -84.53 136.77 33.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.304 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.8 m -80.64 144.28 32.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 110.408 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -72.63 -28.62 62.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 109.318 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 3.8 m -53.52 -42.03 66.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.428 179.939 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 15.1 tm-20 -55.81 -50.62 70.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.107 . . . . 0.0 110.339 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . 0.455 ' HB3' ' CD2' ' A' ' 58' ' ' TYR . . . -57.96 -51.9 67.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.352 179.938 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 74' ' ' ARG . . . . . 0.497 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 29.6 mtp180 -52.93 -32.8 47.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.158 . . . . 0.0 110.286 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . 0.499 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 0.0 OUTLIER -75.93 -32.18 59.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.282 179.986 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -65.69 -51.12 61.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . 0.634 ' CD1' ' CD1' ' A' ' 51' ' ' TYR . 1.7 pt -71.42 -44.14 72.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.135 . . . . 0.0 109.291 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . 0.497 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 34.6 tttp -62.48 -32.51 73.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 79' ' ' ASP . . . . . 0.501 ' O ' ' CB ' ' A' ' 83' ' ' SER . 9.7 t70 -75.49 -38.59 59.4 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -64.28 -50.23 68.69 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 109.261 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.639 ' CZ ' ' CD2' ' A' ' 30' ' ' LEU . 5.3 m-85 -61.38 -45.52 94.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 110.995 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.426 ' CG ' ' O ' ' A' ' 78' ' ' LYS . 7.1 mm-40 -74.03 -24.21 59.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 110.276 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.501 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 5.6 t -73.38 -47.67 40.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.016 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 84' ' ' TYR . . . . . 0.688 ' CE2' ' CG2' ' A' ' 40' ' ' ILE . 79.8 m-85 -99.43 3.33 45.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 111.018 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 85' ' ' CYS . . . . . 0.489 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -51.71 137.68 24.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 108.299 179.989 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 102.57 -0.91 49.37 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.511 1.132 . . . . 0.0 111.034 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 87' ' ' ILE . . . . . 0.463 ' CD1' ' HB3' ' A' ' 84' ' ' TYR . 0.5 OUTLIER -124.58 117.39 50.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.491 0.759 . . . . 0.0 109.244 179.987 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 5.6 t70 -113.35 -0.93 14.37 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 10.0 p30 -132.33 150.0 52.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 53.3 t -58.02 113.51 6.63 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 108.311 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.442 ' HD3' ' CD2' ' A' ' 41' ' ' LEU . 18.3 Cg_endo -75.0 -36.28 2.64 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.524 1.802 . . . . 0.0 111.01 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 5.9 tp-100 -58.7 -35.31 72.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 110.304 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 1.7 m -71.83 -35.53 69.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 108.27 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 3.3 m -74.72 -21.25 59.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 110.047 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 26.1 tptp -87.99 -29.91 20.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 63.5 t80 -103.92 116.55 32.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 111.027 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 4.8 mm -93.77 154.3 3.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 109.323 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 4.5 p30 -95.87 102.39 14.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.466 1.104 . . . . 0.0 109.312 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 1.8 t70 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 109.287 -179.986 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 24.0 tp10 . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.249 -0.278 . . . . 0.0 110.249 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -94.79 156.94 16.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.275 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 97.8 mm-40 -66.97 -51.8 50.59 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 110.312 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 31.3 tt0 -56.88 -46.56 81.77 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.101 . . . . 0.0 110.324 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -59.95 -37.73 80.41 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.489 1.118 . . . . 0.0 110.32 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 26.1 t90 -62.73 -33.02 74.28 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.559 1.162 . . . . 0.0 107.983 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.46 ' HA ' ' CD2' ' A' ' 57' ' ' LEU . . . -74.99 -43.3 54.73 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.53 1.144 . . . . 0.0 109.267 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 22.9 mtp -53.36 -19.08 3.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 111.01 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 31.5 mt-30 -51.7 -82.76 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 1.139 . . . . 0.0 110.288 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.447 ' O ' ' N ' ' A' ' 26' ' ' GLY . 7.9 m -55.52 -52.53 63.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 110.377 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.599 ' CD2' ' CG2' ' A' ' 77' ' ' ILE . 0.8 OUTLIER -40.06 -50.45 2.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.556 1.16 . . . . 0.0 109.293 -179.956 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' MET . . . . . 0.486 ' CE ' HD13 ' A' ' 30' ' ' LEU . 10.4 ttm -70.55 -34.89 72.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 110.982 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . 0.447 ' N ' ' O ' ' A' ' 23' ' ' THR . . . -71.97 -9.0 70.33 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.498 1.124 . . . . 0.0 111.015 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 41.9 t -63.16 -18.67 63.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 0.757 . . . . 0.0 109.99 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 95.87 5.28 59.89 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.434 1.084 . . . . 0.0 111.029 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.501 ' CG1' ' OH ' ' A' ' 81' ' ' TYR . 43.6 t -73.14 -46.57 50.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.444 0.732 . . . . 0.0 109.285 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.569 HD11 ' CE1' ' A' ' 81' ' ' TYR . 25.0 mt -100.11 177.72 5.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.292 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -123.88 135.63 53.84 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 0.0 109.307 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 17.2 ttp180 -122.67 150.78 42.23 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.522 1.139 . . . . 0.0 110.319 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.594 ' CB ' ' CD2' ' A' ' 36' ' ' HIS . 16.4 m -83.72 131.68 34.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 108.323 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.456 ' CD ' HG12 ' A' ' 35' ' ' ILE . 0.1 OUTLIER -61.02 -14.71 25.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.112 . . . . 0.0 110.275 -179.977 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' ILE . . . . . 0.535 HG22 ' CE1' ' A' ' 36' ' ' HIS . 2.4 mm -101.73 -11.67 8.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 109.277 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' HIS . . . . . 0.594 ' CD2' ' CB ' ' A' ' 33' ' ' CYS . 0.4 OUTLIER -133.9 108.09 8.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.624 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' ASN . . . . . 0.425 ' N ' HD21 ' A' ' 37' ' ' ASN . 2.0 m-80 -95.88 -8.44 34.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 109.312 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 72.6 m-20 -108.18 24.86 12.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 179.938 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -120.54 152.13 23.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.508 1.13 . . . . 0.0 109.258 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' ILE . . . . . 0.599 ' CG2' ' CE2' ' A' ' 84' ' ' TYR . 0.9 OUTLIER -123.91 120.21 59.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.562 1.164 . . . . 0.0 109.3 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -120.68 154.03 36.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 109.322 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 7.6 t70 -85.39 130.34 34.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.339 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 5.2 t -106.41 -53.44 2.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.992 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 101.38 36.49 3.81 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.479 1.112 . . . . 0.0 110.997 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 13.0 m-20 -101.38 177.42 4.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 0.768 . . . . 0.0 109.312 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 39.7 m-20 -48.98 104.87 0.07 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 109.299 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.553 ' CB ' ' CZ ' ' A' ' 51' ' ' TYR . . . -76.36 -21.49 56.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.276 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' SER . . . . . 0.407 ' HA ' ' CD2' ' A' ' 51' ' ' TYR . 52.6 m -59.09 -38.85 80.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.45 1.094 . . . . 0.0 110.001 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 9.7 t -64.51 -43.24 94.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 110.011 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.466 ' HB2' ' CG2' ' A' ' 29' ' ' VAL . . . -61.06 -50.26 74.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.578 1.174 . . . . 0.0 109.3 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.574 ' CE1' HG13 ' A' ' 77' ' ' ILE . 5.7 m-30 -53.69 -47.28 70.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 110.988 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 33.9 mttm -60.23 -49.29 78.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 1.129 . . . . 0.0 109.303 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.417 HD12 ' N ' ' A' ' 24' ' ' LEU . 1.6 tm? -59.09 -28.19 66.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 109.245 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . 0.595 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -73.56 -44.45 32.87 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.511 1.132 . . . . 0.0 111.021 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -64.33 -33.69 76.43 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 0.766 . . . . 0.0 110.379 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 3.7 t80 -71.7 -52.2 19.01 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.441 1.088 . . . . 0.0 111.004 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.46 ' CD2' ' HA ' ' A' ' 20' ' ' ALA . 6.0 tp -61.17 -49.35 77.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.275 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . 0.595 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 9.2 m-85 -60.61 -49.23 78.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.452 1.095 . . . . 0.0 111.028 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 66.1 mm-40 -128.7 131.21 47.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.275 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.68 -174.02 0.67 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.463 1.102 . . . . 0.0 109.284 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 4.7 p-10 -52.47 -42.76 64.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.275 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 7.4 p30 -125.01 166.25 16.69 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.447 1.092 . . . . 0.0 109.298 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 40.0 p -162.21 170.13 19.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 109.999 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 12.1 t -74.35 -47.95 31.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 108.289 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . 0.401 ' O ' ' C ' ' A' ' 66' ' ' LEU . 15.2 m-20 -57.04 136.12 56.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.12 . . . . 0.0 109.32 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . 0.401 ' C ' ' O ' ' A' ' 65' ' ' ASN . 3.9 pp -40.53 -46.27 2.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.254 -179.95 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 14.2 m-85 -166.65 146.75 5.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.086 . . . . 0.0 111.009 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -88.32 137.33 32.42 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -79.23 119.74 22.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 110.414 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 6.2 tp -73.2 -20.44 60.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 109.324 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 6.3 m -62.71 -33.1 74.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 110.377 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 93.1 mt-10 -65.11 -51.28 62.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.294 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . 0.527 ' O ' ' CD1' ' A' ' 77' ' ' ILE . . . -63.14 -52.99 60.26 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.497 1.123 . . . . 0.0 109.303 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 74' ' ' ARG . . . . . 0.497 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 8.6 ptt180 -54.73 -32.2 59.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 110.275 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 70.9 m-20 -76.3 -30.05 57.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 109.267 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.42 -53.63 33.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.269 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . 0.631 ' O ' ' CD1' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -70.88 -31.56 45.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.12 . . . . 0.0 109.321 179.956 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . 0.497 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 9.2 tppt? -67.04 -34.29 77.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 1.084 . . . . 0.0 109.291 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 79' ' ' ASP . . . . . 0.415 ' O ' ' N ' ' A' ' 83' ' ' SER . 1.3 t70 -75.55 -50.11 16.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.264 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -58.53 -48.97 79.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.125 . . . . 0.0 109.313 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.631 ' CD1' ' O ' ' A' ' 77' ' ' ILE . 3.4 m-85 -57.7 -49.46 76.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 0.0 111.01 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 14.9 tt0 -70.25 -24.0 62.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 110.301 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.415 ' N ' ' O ' ' A' ' 79' ' ' ASP . 47.7 t -72.37 -47.71 47.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.993 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 84' ' ' TYR . . . . . 0.599 ' CE2' ' CG2' ' A' ' 40' ' ' ILE . 64.5 m-85 -95.65 -1.68 49.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 111.004 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 85' ' ' CYS . . . . . 0.455 ' N ' ' O ' ' A' ' 81' ' ' TYR . 0.1 OUTLIER -44.74 123.65 3.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.105 . . . . 0.0 108.339 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 106.38 -9.59 42.05 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.461 1.101 . . . . 0.0 111.03 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 87' ' ' ILE . . . . . 0.486 ' CD1' ' O ' ' A' ' 84' ' ' TYR . 4.5 mp -115.81 99.0 7.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.504 0.767 . . . . 0.0 109.31 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -110.76 -28.23 8.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.108 . . . . 0.0 109.309 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -158.5 150.41 21.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.445 1.091 . . . . 0.0 109.326 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 90' ' ' CYS . . . . . 0.486 ' O ' ' CB ' ' A' ' 94' ' ' SER . 0.2 OUTLIER -91.1 142.15 27.05 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 108.309 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.495 ' O ' ' CB ' ' A' ' 95' ' ' LYS . 18.3 Cg_endo -74.97 -17.87 19.27 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.475 1.776 . . . . 0.0 110.961 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 46.0 mt-30 -75.74 -51.11 13.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 0.0 110.288 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 20.3 p -77.17 -32.93 56.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 108.315 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 94' ' ' SER . . . . . 0.486 ' CB ' ' O ' ' A' ' 90' ' ' CYS . 40.9 t -69.51 -36.69 76.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.133 . . . . 0.0 110.002 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.495 ' CB ' ' O ' ' A' ' 91' ' ' PRO . 16.4 tptm -78.61 -33.64 47.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 38.8 t80 -71.27 108.81 4.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 0.0 110.996 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 28.9 mt -151.4 135.09 7.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.253 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 16.8 t70 -95.93 102.4 14.2 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.527 1.142 . . . . 0.0 109.291 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 39.5 m-20 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.518 1.137 . . . . 0.0 109.309 179.984 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 8.2 mt-10 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -132.51 149.0 52.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.141 . . . . 0.0 109.288 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 10.6 mt-30 -64.05 -44.45 92.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 110.229 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -52.19 -39.93 60.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 110.284 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 5.5 tp-100 -58.96 -34.05 71.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.425 1.078 . . . . 0.0 110.307 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 5.0 t90 -62.23 -32.69 73.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.559 1.162 . . . . 0.0 108.015 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.431 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -70.61 -46.87 62.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 109.297 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' MET . . . . . 0.476 ' CE ' HD11 ' A' ' 40' ' ' ILE . 0.0 OUTLIER -60.25 -20.43 58.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 111.008 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -46.02 -72.77 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.326 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.469 ' HB ' ' CD1' ' A' ' 57' ' ' LEU . 87.3 m -68.57 -52.83 27.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.563 1.165 . . . . 0.0 110.422 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.565 ' CD2' ' N ' ' A' ' 25' ' ' MET . 0.8 OUTLIER -36.28 -62.97 0.42 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.451 1.094 . . . . 0.0 109.337 179.96 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' MET . . . . . 0.565 ' N ' ' CD2' ' A' ' 24' ' ' LEU . 1.6 ptm -70.15 -29.69 66.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 0.0 110.977 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . 0.418 ' N ' ' O ' ' A' ' 23' ' ' THR . . . -65.07 -12.9 56.53 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.542 1.151 . . . . 0.0 110.959 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 93.6 p -63.93 -9.58 16.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 0.776 . . . . 0.0 110.009 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.06 12.75 45.1 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.508 1.13 . . . . 0.0 110.982 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.465 ' CG2' ' HB3' ' A' ' 49' ' ' SER . 2.1 t -73.53 -46.35 48.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.465 0.744 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.534 ' CD2' ' CZ ' ' A' ' 81' ' ' TYR . 6.1 mt -99.1 178.12 5.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -113.24 131.35 55.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.14 . . . . 0.0 109.326 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 34.7 mtm-85 -125.24 148.87 48.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 110.32 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.585 ' CB ' ' CE1' ' A' ' 36' ' ' HIS . 0.7 OUTLIER -90.13 137.95 31.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 108.305 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 5.9 mmm180 -73.79 -3.56 29.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.098 . . . . 0.0 110.27 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 2.1 mt -99.29 -19.6 5.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.313 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' HIS . . . . . 0.585 ' CE1' ' CB ' ' A' ' 33' ' ' CYS . 2.4 p80 -156.01 117.16 3.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 0.0 109.619 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 20.6 t-20 -94.15 -8.53 39.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 109.24 -179.954 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 4.2 p30 -85.38 8.57 18.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 109.331 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.485 ' CG1' ' CD1' ' A' ' 41' ' ' LEU . 0.9 OUTLIER -117.55 145.51 23.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.439 1.087 . . . . 0.0 109.276 -179.976 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' ILE . . . . . 0.647 ' CG2' ' CE2' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -122.22 126.72 74.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.285 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . 0.485 ' CD1' ' CG1' ' A' ' 39' ' ' VAL . 3.8 mp -120.08 137.41 54.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 0.0 109.305 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.461 ' N ' ' O ' ' A' ' 87' ' ' ILE . 0.5 OUTLIER -68.8 122.35 18.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.098 . . . . 0.0 109.31 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 4.4 t -95.47 -54.25 3.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.947 -179.919 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 99.54 29.33 7.07 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.51 1.131 . . . . 0.0 111.019 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 2.6 t-20 -100.31 176.0 5.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 0.754 . . . . 0.0 109.353 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 8.8 m-20 -56.17 107.95 0.42 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.528 ' O ' ' CD1' ' A' ' 51' ' ' TYR . . . -76.42 -11.01 59.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.277 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 26.4 t -52.43 -33.72 45.28 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 110.021 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' SER . . . . . 0.465 ' HB3' ' CG2' ' A' ' 29' ' ' VAL . 0.6 OUTLIER -64.88 -48.74 73.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.981 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.477 ' HB3' ' CD2' ' A' ' 24' ' ' LEU . . . -68.69 -29.21 67.61 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 109.279 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.567 ' CE1' HD12 ' A' ' 77' ' ' ILE . 3.3 m-85 -67.49 -42.93 82.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.434 1.084 . . . . 0.0 110.964 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' LYS . . . . . 0.439 ' HG2' ' CE2' ' A' ' 56' ' ' TYR . 18.6 tttt -74.93 -49.8 18.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 109.33 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.424 HD12 ' N ' ' A' ' 24' ' ' LEU . 2.4 tm? -67.19 -27.92 67.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.244 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . 0.49 ' HA3' ' CD1' ' A' ' 24' ' ' LEU . . . -72.02 -55.12 7.4 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.478 1.112 . . . . 0.0 111.014 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 9.8 t -58.15 -38.5 76.72 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 0.746 . . . . 0.0 110.412 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' TYR . . . . . 0.439 ' CE2' ' HG2' ' A' ' 52' ' ' LYS . 1.8 m-85 -67.69 -43.48 80.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.153 . . . . 0.0 111.016 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.469 ' CD1' ' HB ' ' A' ' 23' ' ' THR . 3.5 tt -73.46 -24.9 60.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.46 1.1 . . . . 0.0 109.31 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . 0.576 ' CD2' ' CB ' ' A' ' 73' ' ' ALA . 4.5 m-85 -85.81 -27.52 25.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.972 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 65.5 mm-40 -145.08 101.65 3.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 110.326 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 26.4 tptp -113.2 -38.36 4.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 1.1 p30 -140.85 175.61 9.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.296 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 65.82 47.21 2.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.283 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 47.9 m -143.59 104.32 4.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 109.971 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 40.1 t -88.04 -52.95 4.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 108.273 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . 0.537 ' HB2' ' CD2' ' A' ' 67' ' ' PHE . 3.7 m120 -107.98 178.64 4.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.454 1.097 . . . . 0.0 109.309 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 4.2 pp -84.42 6.88 21.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.467 1.104 . . . . 0.0 109.305 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . 0.537 ' CD2' ' HB2' ' A' ' 65' ' ' ASN . 7.1 m-85 -38.09 -39.78 0.43 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 111.008 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 15.2 p-10 -57.0 120.43 7.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.278 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.2 m -86.7 119.95 27.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 110.36 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 4.3 tp -73.11 -20.39 60.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.276 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 28.4 m -51.85 -31.83 29.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 110.42 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -60.63 -50.59 72.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.108 . . . . 0.0 110.314 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . 0.576 ' CB ' ' CD2' ' A' ' 58' ' ' TYR . . . -64.24 -51.57 63.0 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 109.314 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 74' ' ' ARG . . . . . 0.503 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 37.2 mtm180 -59.95 -29.02 68.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.543 1.152 . . . . 0.0 110.292 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 29.6 t70 -76.1 -33.1 59.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.261 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -65.92 -50.88 62.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 109.267 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . 0.567 HD12 ' CE1' ' A' ' 51' ' ' TYR . 2.5 pt -71.21 -40.86 74.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.238 -179.934 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . 0.503 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 51.1 tttt -56.48 -49.14 75.55 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 109.287 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 79' ' ' ASP . . . . . . . . . . . . . 74.1 m-20 -68.35 -33.6 74.58 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -60.93 -46.38 90.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.534 ' CZ ' ' CD2' ' A' ' 30' ' ' LEU . 2.8 m-85 -70.22 -39.11 75.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 111.025 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 26.2 mt-10 -66.49 -30.55 70.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 110.318 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 4.1 m -81.22 -47.53 13.28 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.981 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 84' ' ' TYR . . . . . 0.647 ' CE2' ' CG2' ' A' ' 40' ' ' ILE . 39.7 m-85 -93.61 16.7 13.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 111.005 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 85' ' ' CYS . . . . . 0.521 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -67.59 130.91 44.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.151 . . . . 0.0 108.297 179.978 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.86 -32.08 7.41 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.554 1.159 . . . . 0.0 110.984 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 87' ' ' ILE . . . . . 0.461 ' O ' ' N ' ' A' ' 42' ' ' ASP . 23.9 pt -95.93 100.7 11.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.498 0.763 . . . . 0.0 109.353 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 48.8 p30 -110.48 -21.36 12.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 10.4 t70 -158.53 149.59 20.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.12 . . . . 0.0 109.274 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 2.3 m -81.26 142.14 50.53 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 108.321 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 -30.21 7.4 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.477 1.777 . . . . 0.0 111.013 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 76.8 mm-40 -78.44 -49.33 13.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.304 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 73.9 m -57.18 -32.94 66.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.115 . . . . 0.0 108.29 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 1.4 t -84.28 -36.55 22.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.992 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 14.0 tppt? -69.85 -15.37 63.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.298 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 25.8 t80 -78.03 108.89 11.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 110.987 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -74.35 140.07 18.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 8.4 t70 -95.86 102.45 14.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 179.947 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . 0.434 ' OD2' ' N ' ' A' ' 99' ' ' ASP . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 109.317 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 51.6 mt-10 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.271 -0.27 . . . . 0.0 110.271 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -77.25 -21.55 53.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.307 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 40.4 tt0 -72.84 -33.43 66.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 110.313 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 74.7 mm-40 -70.62 -49.89 42.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 110.305 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 8.4 pt20 -61.18 -32.05 71.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 110.294 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 36.7 t90 -67.36 -32.86 74.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 108.004 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.699 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -64.11 -43.81 94.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 49.9 mtp -52.52 -19.32 2.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 111.019 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 20.7 tt0 -38.86 -78.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.142 . . . . 0.0 110.301 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.427 ' O ' ' C ' ' A' ' 24' ' ' LEU . 1.2 m -73.56 -53.9 9.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.454 179.943 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.48 ' CD1' HG22 ' A' ' 77' ' ' ILE . 2.5 tt -37.64 -62.9 0.5 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' MET . . . . . 0.414 ' CE ' HD12 ' A' ' 30' ' ' LEU . 1.4 ptm -73.68 -29.22 62.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.098 . . . . 0.0 111.029 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -66.99 -8.25 48.16 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.463 1.102 . . . . 0.0 110.973 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' SER . . . . . 0.463 ' HB2' ' CD1' ' A' ' 53' ' ' LEU . 2.6 t -63.1 -9.36 10.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 0.751 . . . . 0.0 110.031 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.51 6.56 56.42 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.516 1.135 . . . . 0.0 110.995 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.507 ' CG1' ' OH ' ' A' ' 81' ' ' TYR . 38.4 t -73.37 -46.04 50.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.531 0.783 . . . . 0.0 109.268 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.569 HD23 ' CE1' ' A' ' 81' ' ' TYR . 82.5 mt -104.85 178.48 4.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.302 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -122.99 130.69 53.13 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 13.2 ptt180 -125.69 131.05 52.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 110.316 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.573 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 4.1 t -90.15 135.13 33.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 108.258 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 11.8 ptp180 -58.02 -26.14 62.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.544 1.153 . . . . 0.0 110.306 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' ILE . . . . . 0.556 HG23 ' CE1' ' A' ' 36' ' ' HIS . 3.7 tt -88.22 -19.73 7.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 0.0 109.335 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' HIS . . . . . 0.573 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 3.3 m-70 -123.04 103.87 8.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 109.61 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 7.5 m-80 -96.01 -26.5 15.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.258 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 5.9 t70 -93.56 17.81 11.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.123 . . . . 0.0 109.306 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.402 ' CG2' ' HB3' ' A' ' 36' ' ' HIS . 72.3 t -120.09 136.03 58.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.279 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' ILE . . . . . 0.571 HG23 ' CD2' ' A' ' 84' ' ' TYR . 0.0 OUTLIER -126.09 125.07 67.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.461 1.1 . . . . 0.0 109.28 -179.967 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 1.6 mt -108.81 143.44 37.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.422 ' HA ' ' CD2' ' A' ' 30' ' ' LEU . 3.8 t0 -107.45 123.71 48.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.256 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 9.6 t -96.31 -33.62 11.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 110.006 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.48 29.81 5.83 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.474 1.109 . . . . 0.0 110.999 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 3.5 m-20 -82.92 176.25 9.43 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 0.747 . . . . 0.0 109.285 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 12.3 m-20 -50.59 103.29 0.05 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.593 ' O ' ' CD1' ' A' ' 51' ' ' TYR . . . -76.49 -28.65 56.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 5.7 p -54.77 -43.9 73.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.436 1.085 . . . . 0.0 109.991 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.5 t -62.35 -50.45 71.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.02 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.472 ' HB1' ' CG2' ' A' ' 29' ' ' VAL . . . -54.96 -43.9 73.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.145 . . . . 0.0 109.316 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.593 ' CD1' ' O ' ' A' ' 47' ' ' ALA . 8.4 m-30 -57.99 -47.18 83.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.105 . . . . 0.0 110.969 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 13.5 tptm -59.46 -49.59 77.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.463 ' CD1' ' HB2' ' A' ' 27' ' ' SER . 1.0 OUTLIER -62.1 -32.87 73.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 0.0 109.283 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . 0.471 ' HA3' ' CD1' ' A' ' 24' ' ' LEU . . . -68.25 -46.05 66.76 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.523 1.139 . . . . 0.0 110.974 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.473 ' CG2' ' CD1' ' A' ' 70' ' ' LEU . 0.6 OUTLIER -63.66 -34.06 77.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 0.777 . . . . 0.0 110.407 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 4.1 m-30 -67.27 -51.37 53.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 111.007 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 10.0 tt -64.17 -49.39 72.28 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . 0.699 ' CE1' ' CB ' ' A' ' 20' ' ' ALA . 9.2 m-85 -63.01 -29.39 70.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 110.965 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 46.7 mm-40 -127.06 99.51 5.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 110.263 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.21 -34.55 10.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 109.306 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -73.05 142.43 47.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 0.0 109.326 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 3.3 p-10 -114.45 -6.31 12.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 109.329 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 10.8 t -63.15 -23.61 67.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.986 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 9.1 t 56.51 32.96 21.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.115 . . . . 0.0 108.274 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 20.5 m120 -48.59 -52.4 23.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 0.0 109.288 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -114.79 142.23 46.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 109.332 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 21.8 m-85 -65.06 103.39 0.74 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 110.936 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . 0.414 ' ND2' ' C ' ' A' ' 68' ' ' ASN . 0.6 OUTLIER -86.99 143.39 27.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 179.946 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -102.49 119.95 39.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 110.399 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.473 ' CD1' ' CG2' ' A' ' 55' ' ' THR . 0.7 OUTLIER -73.02 -35.21 66.74 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.974 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 1.5 m -51.99 -31.97 31.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.418 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 11.1 tp10 -60.25 -50.61 72.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 110.325 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . 0.582 ' CB ' ' CD2' ' A' ' 58' ' ' TYR . . . -67.37 -51.49 51.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 109.314 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 74' ' ' ARG . . . . . 0.497 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 22.0 ttm180 -57.95 -29.32 65.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.107 . . . . 0.0 110.335 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 42.2 m-20 -75.95 -38.37 57.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.286 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -59.73 -51.63 68.93 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.459 1.099 . . . . 0.0 109.296 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . 0.562 HD13 ' CD1' ' A' ' 51' ' ' TYR . 3.6 pt -70.18 -53.04 25.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.336 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . 0.497 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 0.1 OUTLIER -50.39 -34.48 24.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 109.304 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 79' ' ' ASP . . . . . 0.499 ' O ' ' CB ' ' A' ' 83' ' ' SER . 11.5 t0 -76.73 -35.72 57.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 109.287 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -65.33 -41.7 93.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.304 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.569 ' CE1' HD23 ' A' ' 30' ' ' LEU . 4.6 m-85 -72.21 -43.22 64.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 110.995 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 31.4 tt0 -74.23 -24.06 59.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.561 1.163 . . . . 0.0 110.322 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.499 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 18.3 t -75.94 -47.66 24.3 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.123 . . . . 0.0 109.975 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 84' ' ' TYR . . . . . 0.571 ' CD2' HG23 ' A' ' 40' ' ' ILE . 73.8 m-85 -100.45 7.68 44.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 111.016 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 85' ' ' CYS . . . . . 0.493 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -51.64 135.98 27.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.55 1.156 . . . . 0.0 108.29 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 102.86 0.07 48.64 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.485 1.116 . . . . 0.0 110.984 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 87' ' ' ILE . . . . . 0.463 ' CD1' ' HB3' ' A' ' 84' ' ' TYR . 0.4 OUTLIER -126.52 116.53 45.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.453 0.737 . . . . 0.0 109.305 -179.976 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -110.3 -0.94 17.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.551 1.157 . . . . 0.0 109.306 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 32.9 m-20 -158.18 139.88 13.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.132 . . . . 0.0 109.32 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 21.1 p -65.0 120.65 68.65 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 108.291 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -18.69 18.59 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.468 1.773 . . . . 0.0 110.991 179.942 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -57.44 -46.87 83.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 110.311 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 1.5 m -56.61 -33.34 66.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 108.348 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 1.7 t -73.62 -36.3 65.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 110.04 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.57 -17.42 60.06 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 109.287 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 5.5 m-85 -118.27 -178.82 3.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 111.015 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 17.1 pt -98.27 147.69 6.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 109.297 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 29.5 t70 -95.88 102.48 14.28 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.535 1.147 . . . . 0.0 109.292 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.096 . . . . 0.0 109.355 -179.993 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 7.0 tt0 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.308 -0.256 . . . . 0.0 110.308 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 45.1 m-20 -90.3 12.81 17.1 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.108 . . . . 0.0 109.334 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 6.0 tt0 -69.71 -45.25 68.66 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.437 1.086 . . . . 0.0 110.303 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 8.1 pt-20 -71.03 -35.13 71.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.286 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 22.6 mt-30 -58.68 -52.27 66.41 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.109 . . . . 0.0 110.274 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 25.9 t90 -55.48 -33.25 63.52 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -67.44 -43.4 81.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.271 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -50.57 -30.85 14.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 111.006 -179.946 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -39.8 -73.79 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.456 1.098 . . . . 0.0 110.298 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.452 HG23 ' CD2' ' A' ' 57' ' ' LEU . 5.1 t -72.11 -55.37 7.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 1.167 . . . . 0.0 110.409 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.489 HD11 ' CD1' ' A' ' 77' ' ' ILE . 7.8 tt -37.24 -66.48 0.24 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.522 1.139 . . . . 0.0 109.309 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' MET . . . . . 0.466 ' CE ' HD12 ' A' ' 30' ' ' LEU . 0.3 OUTLIER -73.53 -23.91 60.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.527 1.142 . . . . 0.0 110.98 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -67.32 -8.66 51.88 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.475 1.109 . . . . 0.0 110.988 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' SER . . . . . 0.472 ' HB3' ' CD2' ' A' ' 53' ' ' LEU . 4.2 p -60.82 -13.13 13.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.559 0.799 . . . . 0.0 110.006 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 97.33 2.48 58.99 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.473 1.108 . . . . 0.0 111.02 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 3.9 t -73.28 -46.12 50.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.488 0.757 . . . . 0.0 109.29 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.565 HD13 ' CE1' ' A' ' 81' ' ' TYR . 90.9 mt -95.78 177.61 5.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 109.285 -179.953 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -130.52 137.26 49.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.27 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -124.95 148.23 48.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 110.323 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.693 ' CB ' ' CE1' ' A' ' 36' ' ' HIS . 0.1 OUTLIER -72.89 138.31 46.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.095 . . . . 0.0 108.261 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.409 ' NH1' ' HB3' ' A' ' 34' ' ' ARG . 3.2 ptp180 -70.63 -6.0 33.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 110.353 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 13.7 mt -100.47 -16.49 7.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' HIS . . . . . 0.693 ' CE1' ' CB ' ' A' ' 33' ' ' CYS . 2.1 p80 -157.91 128.84 6.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 109.597 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 1.1 m120 -97.42 -8.17 30.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 109.344 179.94 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 68.9 m-20 -79.67 1.47 26.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 109.273 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.489 ' CG2' ' ND1' ' A' ' 36' ' ' HIS . 90.7 t -101.36 149.47 6.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.553 1.158 . . . . 0.0 109.252 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' ILE . . . . . 0.701 ' CG2' ' CE1' ' A' ' 84' ' ' TYR . 0.6 OUTLIER -125.84 128.75 72.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.095 . . . . 0.0 109.309 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 3.7 mt -129.51 162.58 27.83 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 0.0 109.276 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -97.28 136.53 37.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 109.262 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 3.9 t -107.0 -45.48 4.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 110.038 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 101.2 36.43 3.88 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.534 1.146 . . . . 0.0 111.022 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 2.3 m-80 -112.0 165.47 12.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.539 0.788 . . . . 0.0 109.314 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 8.0 t0 -50.22 99.66 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 109.279 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.568 ' CB ' ' CZ ' ' A' ' 51' ' ' TYR . . . -71.19 -11.54 60.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.496 1.123 . . . . 0.0 109.287 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 1.5 m -56.93 -42.47 80.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 110.025 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 22.9 t -61.66 -54.63 40.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.989 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -53.51 -43.7 68.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.255 -179.949 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.568 ' CZ ' ' CB ' ' A' ' 47' ' ' ALA . 8.5 m-30 -68.34 -27.98 66.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 111.02 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 26.9 ttmt -70.73 -50.47 35.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.113 . . . . 0.0 109.305 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.519 ' C ' ' CD1' ' A' ' 53' ' ' LEU . 0.3 OUTLIER -73.53 -28.29 61.8 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . 0.517 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -70.06 -52.11 20.17 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.489 1.118 . . . . 0.0 110.974 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.504 ' CG2' ' O ' ' A' ' 51' ' ' TYR . 43.3 p -63.76 -43.53 96.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 0.783 . . . . 0.0 110.397 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 20.3 t80 -58.8 -49.9 75.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 110.969 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.452 ' CD2' HG23 ' A' ' 23' ' ' THR . 1.2 tp -68.37 -35.16 77.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 0.0 109.277 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . 0.517 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 1.1 m-85 -63.49 -41.8 98.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 111.005 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 17.6 mm100 -147.88 133.91 19.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 110.309 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 27.5 mmtm -71.35 140.16 50.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 51.8 t0 -61.7 -19.41 62.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.135 . . . . 0.0 109.306 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 7.6 t-20 -60.29 -42.76 96.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 0.0 109.288 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 9.9 p -62.64 142.06 58.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.113 . . . . 0.0 109.982 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 94.7 m -74.93 -11.23 60.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 108.313 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 11.7 t-20 66.14 45.0 2.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 109.324 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 1.3 pt? -91.81 -35.43 14.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.291 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 11.9 t80 -90.2 -49.15 6.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 0.0 111.016 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -92.08 143.19 26.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 0.0 109.267 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.1 p -107.56 129.88 54.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 0.0 110.403 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.83 -32.4 72.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.308 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 14.7 m -57.47 -33.76 68.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 110.403 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -59.45 -50.52 73.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 110.327 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -62.14 -45.37 93.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 0.0 109.312 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 74' ' ' ARG . . . . . . . . . . . . . 43.6 ttt180 -53.69 -43.68 69.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 110.282 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . 0.49 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 11.8 t70 -75.87 -31.44 59.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -59.42 -51.29 70.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.33 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . 0.522 HG23 ' CE1' ' A' ' 81' ' ' TYR . 4.1 mt -72.13 -52.86 22.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 109.281 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 5.0 tppt? -53.59 -29.04 35.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 79' ' ' ASP . . . . . 0.49 ' CB ' ' O ' ' A' ' 75' ' ' ASP . 4.0 t70 -73.56 -48.96 28.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -58.59 -45.16 89.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 109.313 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.565 ' CE1' HD13 ' A' ' 30' ' ' LEU . 6.1 m-85 -60.97 -47.93 84.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 110.999 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 23.4 tp10 -70.66 -24.44 62.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 110.259 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 33.4 t -67.95 -47.74 67.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.03 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 84' ' ' TYR . . . . . 0.701 ' CE1' ' CG2' ' A' ' 40' ' ' ILE . 73.6 m-85 -98.01 -3.84 37.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 111.041 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 85' ' ' CYS . . . . . 0.462 ' N ' ' O ' ' A' ' 81' ' ' TYR . 1.3 t -48.76 142.22 6.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.128 . . . . 0.0 108.297 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 100.92 2.95 55.06 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.487 1.117 . . . . 0.0 110.985 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 87' ' ' ILE . . . . . 0.407 ' O ' ' CG1' ' A' ' 87' ' ' ILE . 1.2 pt -126.51 114.2 36.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.526 0.78 . . . . 0.0 109.339 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -97.36 -14.0 21.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 40.4 m-20 -151.52 130.12 12.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 109.293 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 90' ' ' CYS . . . . . 0.435 ' O ' ' SG ' ' A' ' 90' ' ' CYS . 0.0 OUTLIER -51.33 107.06 0.74 Allowed Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.538 1.149 . . . . 0.0 108.314 179.956 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.451 ' O ' ' N ' ' A' ' 95' ' ' LYS . 18.3 Cg_endo -74.99 -17.21 19.74 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.503 1.791 . . . . 0.0 110.998 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 2.9 tp-100 -57.08 -28.15 62.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 110.286 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 1.7 m -76.48 -33.22 58.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 108.275 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 1.5 t -89.96 -9.11 49.99 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 109.995 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 91' ' ' PRO . 3.0 mmmp? -94.59 -32.9 13.23 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.137 . . . . 0.0 109.358 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 8.7 t80 -119.44 -178.75 3.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 110.989 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 67.5 mt -64.84 152.14 9.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.538 1.149 . . . . 0.0 109.335 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 4.1 t0 -95.99 102.46 14.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.139 . . . . 0.0 109.251 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 1.2 p30 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.45 1.094 . . . . 0.0 109.286 179.978 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 9.1 mp0 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.286 -0.264 . . . . 0.0 110.286 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 44.4 m-20 -145.46 161.44 39.69 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.343 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . 0.411 ' CD ' ' N ' ' A' ' 16' ' ' GLN . 10.6 mp0 -68.02 -42.87 80.0 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 110.303 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -57.36 -48.63 78.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.567 1.167 . . . . 0.0 110.311 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 12.0 tt0 -56.1 -31.51 63.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 0.0 110.295 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 8.9 t90 -70.61 -47.57 59.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 0.0 108.033 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -56.84 -29.58 62.97 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.118 . . . . 0.0 109.342 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' MET . . . . . 0.477 ' CE ' HD12 ' A' ' 40' ' ' ILE . 1.2 ttm -55.56 -18.83 8.29 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 1.109 . . . . 0.0 110.989 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.421 ' C ' ' O ' ' A' ' 21' ' ' MET . 1.4 pt20 -37.59 -63.82 0.43 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 110.328 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.476 ' O ' ' C ' ' A' ' 24' ' ' LEU . 1.9 m -78.19 -59.03 2.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 110.392 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.499 ' CD1' ' HA3' ' A' ' 54' ' ' GLY . 7.9 tt -34.45 -65.19 0.21 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 109.335 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' MET . . . . . 0.478 ' CE ' HD11 ' A' ' 30' ' ' LEU . 6.8 ttm -73.58 -32.65 64.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 110.968 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -55.87 -16.5 12.65 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.485 1.115 . . . . 0.0 110.948 -179.943 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 30.6 t -62.6 -12.58 23.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 0.744 . . . . 0.0 110.036 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 89.54 21.08 41.87 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.496 1.123 . . . . 0.0 110.994 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.464 ' CB ' ' HB1' ' A' ' 50' ' ' ALA . 16.2 t -73.25 -46.15 51.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.475 0.75 . . . . 0.0 109.269 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.531 ' CD1' ' CE1' ' A' ' 81' ' ' TYR . 17.2 mt -99.21 178.19 4.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 109.292 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -112.01 137.94 49.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -125.15 131.14 53.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 110.3 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.54 ' CB ' ' CE1' ' A' ' 36' ' ' HIS . 0.7 OUTLIER -66.14 127.35 31.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 108.303 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.93 -16.05 37.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 110.3 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 3.0 mp -86.26 -19.45 8.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 109.34 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' HIS . . . . . 0.54 ' CE1' ' CB ' ' A' ' 33' ' ' CYS . 2.7 p80 -159.54 116.77 2.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.658 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 1.6 p-10 -93.26 -8.27 42.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 27.1 m-20 -81.23 3.36 24.11 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.467 1.105 . . . . 0.0 109.283 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 21.1 t -109.63 155.69 10.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 109.256 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' ILE . . . . . 0.625 ' CG2' ' CE2' ' A' ' 84' ' ' TYR . 0.5 OUTLIER -124.72 115.28 43.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.29 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 11.7 mt -113.79 140.0 48.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.266 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.431 ' N ' ' O ' ' A' ' 87' ' ' ILE . 0.1 OUTLIER -59.33 127.37 31.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 -179.976 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' SER . . . . . 0.416 ' CB ' ' HA ' ' A' ' 30' ' ' LEU . 13.5 t -92.07 -52.83 4.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 110.021 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 101.94 -4.05 52.56 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.572 1.17 . . . . 0.0 111.026 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 6.8 m120 -81.9 167.14 19.27 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.527 0.781 . . . . 0.0 109.289 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 54.9 m-20 -51.78 108.89 0.31 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 109.256 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.559 ' CB ' ' CZ ' ' A' ' 51' ' ' TYR . . . -75.96 -12.32 60.12 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' SER . . . . . 0.525 ' HA ' ' CD2' ' A' ' 51' ' ' TYR . 27.8 p -53.18 -31.72 44.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.135 . . . . 0.0 110.013 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.26 -46.14 81.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.438 1.086 . . . . 0.0 110.021 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.5 ' CB ' ' OH ' ' A' ' 81' ' ' TYR . . . -64.57 -33.04 74.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.535 1.147 . . . . 0.0 109.342 179.935 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.559 ' CZ ' ' CB ' ' A' ' 47' ' ' ALA . 6.2 m-30 -71.69 -44.6 63.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 111.017 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 22.5 mtmm -64.92 -50.85 64.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.133 . . . . 0.0 109.324 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.45 ' CD1' ' HA ' ' A' ' 24' ' ' LEU . 2.6 tm? -72.25 -30.01 64.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.1 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . 0.608 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -65.34 -48.73 66.22 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.458 1.098 . . . . 0.0 111.022 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 1.2 m -68.94 -37.35 78.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 0.778 . . . . 0.0 110.414 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 89.5 t80 -58.61 -46.29 87.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.142 . . . . 0.0 110.994 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.415 ' CD1' ' HB ' ' A' ' 23' ' ' THR . 3.2 tt -76.0 -49.4 17.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 1.1 . . . . 0.0 109.36 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . 0.608 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 3.2 m-85 -51.12 -38.92 54.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 0.0 111.036 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 16.6 tt0 -102.43 122.44 44.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 110.298 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -164.76 174.78 10.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.148 . . . . 0.0 109.308 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 2.2 p30 46.86 30.36 1.2 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.315 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 12.5 p-10 -50.99 112.51 0.73 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.14 . . . . 0.0 109.289 -179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 6.9 t -112.9 -3.43 14.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 109.94 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 4.4 m 64.13 33.58 11.79 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.491 1.119 . . . . 0.0 108.306 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 34.6 t30 -90.42 -52.73 4.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.328 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 13.0 mt -134.12 114.19 12.87 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.494 1.122 . . . . 0.0 109.302 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 9.0 t80 -61.83 116.44 4.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.13 . . . . 0.0 111.0 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 63.8 t30 -89.65 134.22 34.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 109.29 -179.943 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.7 m -78.15 121.44 24.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.155 . . . . 0.0 110.395 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -71.15 -34.91 71.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 0.0 109.259 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 3.7 m -52.0 -35.3 46.18 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.532 1.145 . . . . 0.0 110.411 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 13.1 tm-20 -59.83 -49.07 79.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.296 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -60.2 -51.05 71.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.292 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 74' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.27 -36.38 63.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 110.286 -179.941 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . 0.451 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 9.5 t70 -74.58 -30.67 61.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.543 1.152 . . . . 0.0 109.322 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -67.44 -39.51 85.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . 0.597 ' O ' ' CD1' ' A' ' 81' ' ' TYR . 7.1 mt -78.5 -42.29 25.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.313 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . 0.484 ' O ' ' CG ' ' A' ' 82' ' ' GLU . 0.5 OUTLIER -68.19 -28.36 67.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.122 . . . . 0.0 109.27 -179.969 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 79' ' ' ASP . . . . . 0.491 ' O ' ' CB ' ' A' ' 83' ' ' SER . 6.8 t70 -75.99 -50.66 14.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -62.42 -39.9 94.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.092 . . . . 0.0 109.285 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.597 ' CD1' ' O ' ' A' ' 77' ' ' ILE . 3.6 m-85 -70.81 -52.26 21.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 111.031 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.484 ' CG ' ' O ' ' A' ' 78' ' ' LYS . 10.4 mm-40 -66.63 -23.69 66.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 110.317 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.491 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 16.4 t -78.19 -47.65 17.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.545 1.153 . . . . 0.0 110.033 179.93 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 84' ' ' TYR . . . . . 0.625 ' CE2' ' CG2' ' A' ' 40' ' ' ILE . 28.2 m-85 -94.19 5.63 51.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 111.0 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 85' ' ' CYS . . . . . 0.512 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.1 OUTLIER -70.29 142.24 52.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.521 1.138 . . . . 0.0 108.259 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 108.2 -12.76 37.12 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.542 1.151 . . . . 0.0 111.001 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 87' ' ' ILE . . . . . 0.489 ' CD1' ' O ' ' A' ' 84' ' ' TYR . 0.1 OUTLIER -126.52 102.29 9.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.506 0.768 . . . . 0.0 109.341 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 14.2 p30 -98.42 -20.9 16.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 25.0 p30 -158.55 150.07 20.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 2.8 m -78.47 142.43 62.36 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 108.249 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 -29.04 8.54 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.508 1.793 . . . . 0.0 110.974 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 12.0 tp-100 -78.64 -39.17 37.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 110.285 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 69.4 m -62.53 -38.6 90.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 108.324 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 3.9 t -79.0 -33.46 44.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 110.007 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -68.55 -25.73 65.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.258 -179.946 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 1.3 t80 -105.32 110.36 22.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 111.015 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 8.0 mt -120.27 138.07 52.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 109.292 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -95.92 102.51 14.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 109.26 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 7.8 t70 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.145 . . . . 0.0 109.293 179.994 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 7.2 pt-20 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.312 -0.255 . . . . 0.0 110.312 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER 43.87 38.65 2.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 14.2 tt0 -64.92 -46.44 81.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.263 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 41.3 mt-10 -51.23 -34.85 34.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.439 1.087 . . . . 0.0 110.34 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.4 mp0 -63.91 -31.35 72.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.141 . . . . 0.0 110.314 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 16.8 t90 -53.98 -32.9 55.46 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.469 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -60.81 -49.34 77.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 109.301 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' MET . . . . . 0.481 ' HE1' ' CG ' ' A' ' 25' ' ' MET . 33.3 mtp -50.34 -24.94 3.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 111.032 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 5.6 tp-100 -39.03 -77.52 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 0.0 110.307 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -61.58 -45.5 93.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 110.376 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.568 ' CD1' ' CA ' ' A' ' 54' ' ' GLY . 0.4 OUTLIER -40.67 -73.84 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.435 1.084 . . . . 0.0 109.278 -179.989 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' MET . . . . . 0.481 ' CG ' ' HE1' ' A' ' 21' ' ' MET . 13.6 mtp -56.14 -33.46 65.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 110.996 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -66.23 -16.95 65.41 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.546 1.154 . . . . 0.0 111.04 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' SER . . . . . 0.468 ' OG ' ' CD1' ' A' ' 53' ' ' LEU . 1.1 p -65.46 -21.52 66.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.552 0.795 . . . . 0.0 110.007 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 96.98 15.48 39.03 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.494 1.121 . . . . 0.0 110.969 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.473 ' CG1' ' CB ' ' A' ' 50' ' ' ALA . 28.1 t -73.72 -47.31 44.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.506 0.768 . . . . 0.0 109.291 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.526 ' CD1' ' CZ ' ' A' ' 81' ' ' TYR . 13.2 mt -106.83 177.89 4.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -116.57 139.86 50.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.464 1.103 . . . . 0.0 109.239 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 7.3 mtp180 -124.72 155.57 39.06 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.463 1.102 . . . . 0.0 110.298 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.473 ' CB ' ' CE1' ' A' ' 36' ' ' HIS . 1.2 m -65.99 138.59 57.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 108.243 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 13.2 ptp180 -71.4 -5.33 31.9 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.441 1.088 . . . . 0.0 110.283 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 10.6 mt -105.69 -18.81 6.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.12 . . . . 0.0 109.351 179.937 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' HIS . . . . . 0.473 ' CE1' ' CB ' ' A' ' 33' ' ' CYS . 1.0 OUTLIER -152.37 126.37 9.09 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.494 1.121 . . . . 0.0 109.608 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -97.76 -7.78 29.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 16.6 t70 -79.46 1.42 25.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.562 1.164 . . . . 0.0 109.29 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 2.4 p -104.86 155.6 6.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 0.0 109.316 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' ILE . . . . . 0.573 HG21 ' CE2' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -123.29 130.31 74.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.105 . . . . 0.0 109.317 -179.988 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -136.96 141.6 42.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.471 ' HA ' ' CD2' ' A' ' 30' ' ' LEU . 8.9 m-20 -59.44 131.16 50.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.125 . . . . 0.0 109.344 179.942 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 48.1 t -96.56 -27.22 14.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.14 . . . . 0.0 110.007 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 88.25 21.07 46.65 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.536 1.148 . . . . 0.0 110.996 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 12.4 t-20 -113.82 163.69 14.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 0.774 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 16.2 m-20 -55.3 115.84 2.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.3 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.522 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . . . -71.97 -17.49 62.06 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 109.331 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' SER . . . . . 0.559 ' HA ' ' CD2' ' A' ' 51' ' ' TYR . 39.0 m -52.89 -32.59 45.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 0.0 109.994 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' SER . . . . . 0.422 ' C ' HD12 ' A' ' 53' ' ' LEU . 1.8 m -62.29 -55.06 31.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.465 1.103 . . . . 0.0 109.971 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.512 ' CB ' ' OH ' ' A' ' 81' ' ' TYR . . . -58.39 -41.4 84.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.289 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.559 ' CD2' ' HA ' ' A' ' 48' ' ' SER . 9.2 m-30 -55.02 -43.43 73.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.128 . . . . 0.0 111.013 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' LYS . . . . . 0.413 ' O ' ' OG1' ' A' ' 55' ' ' THR . 0.0 OUTLIER -66.88 -44.26 81.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.457 1.098 . . . . 0.0 109.315 179.983 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.468 ' CD1' ' OG ' ' A' ' 27' ' ' SER . 1.5 mt -62.81 -32.49 73.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.266 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . 0.6 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -76.09 -41.81 26.06 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.536 1.147 . . . . 0.0 110.99 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.493 ' CG2' ' O ' ' A' ' 51' ' ' TYR . 41.7 p -61.52 -36.33 80.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 0.79 . . . . 0.0 110.45 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' TYR . . . . . 0.43 ' CD1' ' N ' ' A' ' 57' ' ' LEU . 1.8 t80 -73.71 -52.33 13.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 0.0 110.959 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.504 ' CD2' ' C ' ' A' ' 57' ' ' LEU . 0.0 OUTLIER -57.69 -49.52 76.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.547 1.154 . . . . 0.0 109.335 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . 0.6 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 9.7 m-85 -60.91 -52.15 66.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 110.992 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 -92.1 103.31 15.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 110.266 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -146.13 104.79 3.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 32.5 m-20 -167.25 168.36 13.42 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 109.328 179.948 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 55.5 m-80 -104.26 -9.48 18.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 -179.952 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 48.1 t -125.03 172.31 9.54 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 109.997 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 86.8 m -95.06 16.36 16.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 108.29 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -75.14 -9.77 58.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 109.302 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 2.1 pp -53.29 131.53 37.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.44 1.088 . . . . 0.0 109.276 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 81.9 m-85 -98.19 -18.32 18.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 111.007 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 6.1 t-20 -60.51 130.08 44.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.288 -179.937 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.1 p -91.83 138.71 31.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.429 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.414 HD13 ' NH2' ' A' ' 74' ' ' ARG . 0.2 OUTLIER -67.5 -43.69 80.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.275 -179.951 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 19.1 m -52.69 -33.06 45.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.439 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 20.0 mm-40 -72.98 -31.21 64.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 110.345 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . 0.53 ' HB2' ' CD2' ' A' ' 58' ' ' TYR . . . -69.22 -51.45 37.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 109.335 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 74' ' ' ARG . . . . . 0.46 ' CZ ' ' HB3' ' A' ' 74' ' ' ARG . 5.3 ptp180 -66.48 -32.68 74.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 110.275 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . 0.453 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 23.2 t70 -75.94 -31.45 59.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.149 . . . . 0.0 109.278 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -68.01 -45.21 74.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . 0.571 HG22 ' CE1' ' A' ' 81' ' ' TYR . 10.7 mt -74.25 -39.58 49.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.279 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . 0.443 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 15.7 tptm -70.48 -28.97 65.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.563 1.164 . . . . 0.0 109.317 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 79' ' ' ASP . . . . . 0.492 ' O ' ' CB ' ' A' ' 83' ' ' SER . 5.7 m-20 -70.9 -50.8 31.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 109.281 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -64.19 -49.7 70.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.343 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.571 ' CE1' HG22 ' A' ' 77' ' ' ILE . 4.7 m-85 -60.01 -45.77 91.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.973 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.443 ' CB ' ' O ' ' A' ' 78' ' ' LYS . 8.8 tp10 -74.76 -24.09 58.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.321 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.492 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 12.6 t -78.48 -24.79 45.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 109.986 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 84' ' ' TYR . . . . . 0.573 ' CE2' HG21 ' A' ' 40' ' ' ILE . 35.9 m-85 -112.61 -6.3 13.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 0.0 111.01 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 85' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 81' ' ' TYR . 21.5 p -48.08 140.57 6.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 108.292 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 101.41 -23.88 33.63 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.468 1.105 . . . . 0.0 110.974 179.95 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 87' ' ' ILE . . . . . 0.46 ' CD1' ' O ' ' A' ' 84' ' ' TYR . 4.5 mp -89.86 133.45 31.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.52 0.776 . . . . 0.0 109.303 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -116.14 -38.87 3.51 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.133 . . . . 0.0 109.302 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -149.41 139.42 22.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -66.97 138.28 95.03 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.14 . . . . 0.0 108.293 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 -22.32 14.83 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.507 1.793 . . . . 0.0 110.998 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 15.9 mt-30 -57.38 -22.74 44.71 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.485 1.116 . . . . 0.0 110.293 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 1.3 m -76.14 -36.22 58.89 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 108.253 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 49.3 p -83.34 -16.49 45.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 110.009 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.17 -32.24 17.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.128 . . . . 0.0 109.328 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 9.1 t80 -128.56 134.05 48.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 111.022 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.6 pp -67.72 161.29 3.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.327 -180.0 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 23.4 t0 -95.93 102.45 14.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 109.249 -179.927 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 35.4 p-10 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.308 -179.998 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.242 -0.281 . . . . 0.0 110.242 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -104.86 154.52 19.94 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.108 . . . . 0.0 109.27 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 23.9 mm100 -66.25 -35.75 81.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.289 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 3.0 mp0 -51.38 -52.04 49.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.096 . . . . 0.0 110.328 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 62.2 tt0 -56.2 -37.17 69.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 110.322 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 10.2 t90 -62.4 -34.02 75.91 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.122 . . . . 0.0 108.023 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -68.11 -48.51 65.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 0.0 109.255 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' MET . . . . . 0.468 ' O ' ' CG ' ' A' ' 25' ' ' MET . 73.0 mtp -51.0 -34.59 29.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.976 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.414 ' O ' ' N ' ' A' ' 26' ' ' GLY . 15.0 mm100 -38.23 -83.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 110.303 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.478 ' O ' ' C ' ' A' ' 24' ' ' LEU . 96.8 m -61.75 -55.14 33.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.141 . . . . 0.0 110.379 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.497 HD12 ' CD1' ' A' ' 77' ' ' ILE . 9.1 tt -33.82 -71.31 0.06 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.442 1.089 . . . . 0.0 109.281 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' MET . . . . . 0.468 ' CG ' ' O ' ' A' ' 21' ' ' MET . 1.3 ppp? -73.03 -19.58 61.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 110.986 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . 0.428 ' N ' ' HG3' ' A' ' 25' ' ' MET . . . -71.62 -8.44 67.33 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.488 1.118 . . . . 0.0 111.017 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' SER . . . . . 0.488 ' HB2' ' CD1' ' A' ' 53' ' ' LEU . 8.2 t -62.98 -9.25 9.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.424 0.72 . . . . 0.0 109.952 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.45 10.31 51.09 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.476 1.11 . . . . 0.0 111.002 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.465 ' CG1' ' HB1' ' A' ' 50' ' ' ALA . 63.2 t -73.42 -45.98 50.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.509 0.77 . . . . 0.0 109.298 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.549 HD13 ' CE1' ' A' ' 81' ' ' TYR . 69.9 mt -98.8 177.87 5.15 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.256 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -123.4 130.55 52.87 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.439 1.087 . . . . 0.0 109.307 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 16.6 ptt-85 -126.45 154.57 43.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.152 . . . . 0.0 110.314 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.527 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 12.8 t -90.11 138.6 31.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.143 . . . . 0.0 108.311 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 37.1 mmm-85 -57.89 -25.53 60.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 110.297 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' ILE . . . . . 0.632 ' CG2' ' CE1' ' A' ' 36' ' ' HIS . 0.0 OUTLIER -94.14 -16.78 7.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.311 -179.996 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' HIS . . . . . 0.632 ' CE1' ' CG2' ' A' ' 35' ' ' ILE . 7.2 m-70 -119.46 104.25 10.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 109.593 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 1.3 p-10 -98.0 -14.6 20.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.125 . . . . 0.0 109.306 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 4.2 t70 -98.8 -15.09 19.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.316 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.468 ' CG1' HD13 ' A' ' 41' ' ' LEU . 55.7 t -83.51 140.65 15.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.566 1.166 . . . . 0.0 109.3 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' ILE . . . . . 0.634 ' CG2' ' CD2' ' A' ' 84' ' ' TYR . 0.4 OUTLIER -126.07 123.24 63.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.505 1.128 . . . . 0.0 109.291 179.991 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . 0.468 HD13 ' CG1' ' A' ' 39' ' ' VAL . 5.4 mp -118.08 156.0 29.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 22.5 t0 -87.48 120.9 29.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 4.8 t -95.0 -25.63 16.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.994 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 88.51 -6.09 83.97 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.552 1.157 . . . . 0.0 111.025 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 8.4 t-20 -54.32 171.97 0.1 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.514 0.773 . . . . 0.0 109.306 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -54.68 110.4 0.64 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.266 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.581 ' O ' ' CD2' ' A' ' 51' ' ' TYR . . . -71.95 -27.04 62.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.325 179.958 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 47.9 t -58.97 -35.61 73.45 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.485 1.115 . . . . 0.0 110.005 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 19.0 t -67.08 -46.08 75.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.144 . . . . 0.0 110.059 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.474 ' HA ' ' CD2' ' A' ' 53' ' ' LEU . . . -57.09 -45.02 83.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.48 1.112 . . . . 0.0 109.331 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.581 ' CD2' ' O ' ' A' ' 47' ' ' ALA . 9.2 m-85 -75.2 -25.97 58.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 111.034 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' LYS . . . . . 0.589 ' O ' ' CD1' ' A' ' 56' ' ' TYR . 35.9 ttmt -65.12 -51.13 63.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.488 ' CD1' ' HB2' ' A' ' 27' ' ' SER . 0.2 OUTLIER -72.64 -39.59 67.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.296 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . 0.609 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -57.53 -51.79 55.71 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.51 1.131 . . . . 0.0 111.011 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.495 ' CG2' ' O ' ' A' ' 51' ' ' TYR . 71.6 p -68.24 -33.4 74.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.557 0.798 . . . . 0.0 110.402 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' TYR . . . . . 0.589 ' CD1' ' O ' ' A' ' 52' ' ' LYS . 3.4 m-30 -60.5 -47.37 86.44 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 111.034 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.449 ' CD2' ' OD1' ' A' ' 61' ' ' ASP . 7.6 tt -76.93 -50.17 13.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 179.942 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . 0.609 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 3.9 m-85 -49.34 -54.96 14.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.135 . . . . 0.0 111.025 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . 0.478 ' CG ' ' N ' ' A' ' 60' ' ' LYS . 2.5 pt20 -59.3 -46.79 87.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.123 . . . . 0.0 110.293 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . 0.478 ' N ' ' CG ' ' A' ' 59' ' ' GLN . 0.0 OUTLIER -133.74 122.49 23.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.442 1.089 . . . . 0.0 109.285 -179.965 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 61' ' ' ASP . . . . . 0.449 ' OD1' ' CD2' ' A' ' 57' ' ' LEU . 4.6 m-20 -107.98 178.39 4.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 2.9 t30 -89.89 103.6 16.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 109.311 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 33.8 t 63.5 48.24 3.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.992 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 1.5 m -150.52 169.91 20.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.556 1.16 . . . . 0.0 108.276 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 11.9 p-10 -109.04 179.86 4.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 0.0 109.296 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 2.5 tm? -135.1 112.59 10.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 0.0 109.311 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 45.2 t80 -114.65 -19.97 10.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 110.994 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 2.0 m-80 -86.09 143.24 28.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.266 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 3.5 t -74.8 169.7 17.37 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 110.387 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 8.3 tp -73.03 -32.74 65.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 9.1 m -51.89 -34.98 43.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.15 . . . . 0.0 110.389 179.95 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . 0.49 ' O ' ' CB ' ' A' ' 76' ' ' ALA . 9.3 tp10 -75.01 -29.47 60.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.292 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -69.44 -51.61 34.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.282 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 74' ' ' ARG . . . . . 0.49 ' O ' ' CG ' ' A' ' 78' ' ' LYS . 36.1 mtm-85 -65.98 -37.35 85.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 110.3 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 13.6 m-20 -74.72 -30.57 61.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.341 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . 0.49 ' CB ' ' O ' ' A' ' 72' ' ' GLU . . . -66.51 -45.92 77.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.289 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . 0.686 ' CG2' ' CE1' ' A' ' 81' ' ' TYR . 3.3 mt -76.49 -35.96 27.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . 0.49 ' CG ' ' O ' ' A' ' 74' ' ' ARG . 11.0 mmmt -71.02 -28.78 64.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.15 . . . . 0.0 109.336 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 79' ' ' ASP . . . . . 0.494 ' O ' ' CB ' ' A' ' 83' ' ' SER . 45.8 m-20 -74.45 -49.57 21.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 109.337 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -63.45 -49.11 74.96 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.479 1.112 . . . . 0.0 109.298 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.686 ' CE1' ' CG2' ' A' ' 77' ' ' ILE . 3.3 m-85 -57.9 -54.05 51.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 110.977 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.408 ' HA ' ' CB ' ' A' ' 85' ' ' CYS . 1.1 pp20? -69.09 -25.07 64.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.329 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.494 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 4.7 t -63.33 -47.5 81.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 109.985 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 84' ' ' TYR . . . . . 0.634 ' CD2' ' CG2' ' A' ' 40' ' ' ILE . 73.7 m-85 -98.36 -9.69 24.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 111.012 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 85' ' ' CYS . . . . . 0.436 ' N ' ' O ' ' A' ' 81' ' ' TYR . 7.2 t -43.36 142.0 1.2 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 108.288 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 102.53 4.03 49.75 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.488 1.117 . . . . 0.0 111.012 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 87' ' ' ILE . . . . . 0.461 ' CG2' HD21 ' A' ' 41' ' ' LEU . 22.2 mt -126.12 107.81 18.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.499 0.764 . . . . 0.0 109.293 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 17.2 t70 -102.35 -3.27 27.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . 0.417 ' N ' HD23 ' A' ' 41' ' ' LEU . 29.9 t0 -158.56 129.92 6.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 90' ' ' CYS . . . . . 0.413 ' N ' ' CD2' ' A' ' 41' ' ' LEU . 7.4 p -62.16 125.04 84.58 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 108.257 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.447 ' O ' ' N ' ' A' ' 95' ' ' LYS . 18.1 Cg_endo -75.08 -14.59 20.92 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.515 1.797 . . . . 0.0 110.948 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 2.5 mp0 -62.9 -46.45 87.77 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.107 . . . . 0.0 110.336 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 5.1 m -62.71 -35.72 80.65 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 108.283 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 53.6 p -82.18 -16.4 49.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.973 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 91' ' ' PRO . 14.2 tttp -80.97 -33.5 33.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 109.295 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 48.3 t80 -54.15 108.74 0.4 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 111.03 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 7.9 tp -138.0 152.57 26.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.433 1.083 . . . . 0.0 109.262 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 21.6 p-10 -95.9 102.46 14.26 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.53 1.144 . . . . 0.0 109.297 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 9.6 t0 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.1 . . . . 0.0 109.28 -179.978 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 34.0 mt-10 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.282 -0.266 . . . . 0.0 110.282 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . 0.418 ' OD1' ' CG ' ' A' ' 18' ' ' GLN . 1.2 p30 -97.88 177.95 5.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 15.7 mm-40 -62.5 -51.39 67.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 0.0 110.345 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 26.1 pt-20 -51.18 -35.15 34.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 110.324 179.932 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . 0.418 ' CG ' ' OD1' ' A' ' 15' ' ' ASP . 0.0 OUTLIER -65.76 -31.99 73.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.448 1.092 . . . . 0.0 110.288 -179.966 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 44.6 t90 -55.12 -39.77 69.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 107.993 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.474 ' HB2' ' CE1' ' A' ' 58' ' ' TYR . . . -72.82 -39.26 66.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.268 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' MET . . . . . 0.466 ' HE3' ' CG ' ' A' ' 25' ' ' MET . 6.1 mtp -55.93 -16.91 5.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 111.017 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 25.4 mt-30 -47.98 -92.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 110.328 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.458 ' O ' ' N ' ' A' ' 27' ' ' SER . 85.9 m -49.14 -44.96 43.06 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 110.39 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.55 ' CD2' ' CG2' ' A' ' 77' ' ' ILE . 0.4 OUTLIER -40.88 -67.67 0.23 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 109.321 -179.989 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' MET . . . . . 0.477 ' HE2' ' CD1' ' A' ' 30' ' ' LEU . 0.2 OUTLIER -58.2 -30.48 66.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.973 179.967 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -77.71 -8.9 87.18 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.465 1.103 . . . . 0.0 111.02 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' SER . . . . . 0.513 ' OG ' ' CD1' ' A' ' 53' ' ' LEU . 20.2 m -63.83 -26.07 68.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.435 0.726 . . . . 0.0 109.974 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 95.8 7.71 58.63 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.457 1.098 . . . . 0.0 111.02 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 3.6 t -73.32 -46.25 50.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.497 0.763 . . . . 0.0 109.286 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.622 ' CD1' ' CZ ' ' A' ' 81' ' ' TYR . 12.1 mt -94.44 177.75 5.84 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 109.3 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -107.13 130.73 54.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.686 ' H ' ' NE ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -125.45 152.64 44.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.133 . . . . 0.0 110.303 179.982 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.42 ' HB2' ' CG1' ' A' ' 39' ' ' VAL . 1.2 m -90.14 136.79 32.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.47 1.106 . . . . 0.0 108.344 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 4.1 tpt180 -75.29 -1.16 22.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 110.264 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' ILE . . . . . 0.635 ' CG2' ' CE1' ' A' ' 36' ' ' HIS . 0.0 OUTLIER -103.21 -22.56 4.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 179.96 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' HIS . . . . . 0.635 ' CE1' ' CG2' ' A' ' 35' ' ' ILE . 0.7 OUTLIER -162.34 112.24 1.49 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.109 . . . . 0.0 109.572 -179.98 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -78.13 -5.1 50.59 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.481 1.113 . . . . 0.0 109.306 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -77.89 1.84 19.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 109.277 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.42 ' CG1' ' HB2' ' A' ' 33' ' ' CYS . 0.3 OUTLIER -108.58 126.53 65.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.446 1.091 . . . . 0.0 109.32 -179.999 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' ILE . . . . . 0.583 HG21 ' CD1' ' A' ' 84' ' ' TYR . 0.4 OUTLIER -113.97 128.4 70.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.286 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . 0.446 HD13 ' CB ' ' A' ' 90' ' ' CYS . 4.9 mt -124.74 145.64 49.6 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.465 ' HA ' ' CD2' ' A' ' 30' ' ' LEU . 26.1 t0 -87.79 116.64 26.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 0.0 109.297 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 22.8 t -84.05 -29.18 27.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 110.016 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 94.36 -5.33 70.9 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.483 1.115 . . . . 0.0 110.997 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 6.8 m-20 -66.75 165.02 15.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 0.769 . . . . 0.0 109.297 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 45.6 m-20 -52.17 103.0 0.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.14 . . . . 0.0 109.321 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.572 ' CB ' ' CZ ' ' A' ' 51' ' ' TYR . . . -71.07 -16.08 62.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 109.278 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' SER . . . . . 0.574 ' HA ' ' CD2' ' A' ' 51' ' ' TYR . 65.2 p -52.91 -31.91 42.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 110.006 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -62.9 -54.41 39.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.556 1.16 . . . . 0.0 110.022 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.489 ' HA ' ' CD2' ' A' ' 53' ' ' LEU . . . -56.72 -38.26 72.1 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.574 ' CD2' ' HA ' ' A' ' 48' ' ' SER . 6.0 m-30 -64.49 -47.09 80.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 0.0 111.026 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 21.5 mmtt -58.93 -51.41 70.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 109.302 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.513 ' CD1' ' OG ' ' A' ' 27' ' ' SER . 3.3 pp -65.59 -29.26 69.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.452 1.095 . . . . 0.0 109.25 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . 0.626 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -66.45 -50.18 51.46 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.522 1.139 . . . . 0.0 111.019 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.467 ' OG1' ' CD2' ' A' ' 70' ' ' LEU . 3.2 t -65.69 -34.21 77.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.49 0.759 . . . . 0.0 110.414 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 24.2 t80 -62.05 -52.05 65.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 0.0 110.996 179.952 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 1.8 tp -69.27 -49.22 58.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . 0.626 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 2.4 m-85 -44.22 -51.45 8.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.141 . . . . 0.0 110.985 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 12.6 tm0? -150.58 130.29 13.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 0.0 110.309 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 33.6 mttm -91.75 115.42 28.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.302 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 36.6 t0 -67.91 103.85 1.57 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 41.0 t30 -106.3 -34.8 7.35 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.444 1.09 . . . . 0.0 109.295 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 4.3 m -149.79 157.23 43.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.118 . . . . 0.0 110.007 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 25.7 p -79.87 175.29 10.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 108.238 -179.928 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . 0.439 ' ND2' ' O ' ' A' ' 65' ' ' ASN . 3.5 t30 67.02 41.21 2.72 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . 0.442 ' CD1' ' O ' ' A' ' 66' ' ' LEU . 0.7 OUTLIER -103.01 -9.41 19.81 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 179.96 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 21.8 m-85 54.66 37.32 27.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 111.005 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 6.1 t30 -90.43 122.19 33.07 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.153 . . . . 0.0 109.298 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.3 m -94.46 119.88 33.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.44 179.956 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.467 ' CD2' ' OG1' ' A' ' 55' ' ' THR . 0.7 OUTLIER -71.14 -20.4 62.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 -179.964 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 35.8 m -65.65 -38.44 89.36 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 0.0 110.391 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 23.2 mt-10 -57.81 -50.83 71.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 110.294 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -60.28 -51.65 68.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 74' ' ' ARG . . . . . 0.496 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 31.1 ttp85 -54.41 -32.49 57.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 110.285 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . 0.44 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 0.0 OUTLIER -75.98 -31.32 58.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.332 -179.996 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.55 -50.57 62.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . 0.55 ' CG2' ' CD2' ' A' ' 24' ' ' LEU . 1.2 mm -72.33 -37.07 57.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.107 . . . . 0.0 109.326 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . 0.496 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 9.4 tppt? -70.83 -28.71 64.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 79' ' ' ASP . . . . . 0.44 ' CB ' ' O ' ' A' ' 75' ' ' ASP . 2.9 t70 -72.07 -48.71 42.18 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.32 179.942 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -65.2 -51.35 61.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 109.278 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.622 ' CZ ' ' CD1' ' A' ' 30' ' ' LEU . 3.4 m-85 -59.46 -36.84 76.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.99 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.45 ' CB ' ' O ' ' A' ' 78' ' ' LYS . 50.5 tt0 -72.98 -38.71 66.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.331 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 39.4 t -60.81 -41.32 95.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.998 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 84' ' ' TYR . . . . . 0.583 ' CD1' HG21 ' A' ' 40' ' ' ILE . 55.8 m-85 -94.73 -11.4 29.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.143 . . . . 0.0 110.933 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 85' ' ' CYS . . . . . 0.438 ' N ' ' O ' ' A' ' 81' ' ' TYR . 1.4 t -49.38 142.44 7.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 108.317 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.89 4.07 34.01 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.482 1.114 . . . . 0.0 111.025 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 10.2 mt -120.1 110.76 29.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.547 0.792 . . . . 0.0 109.3 -179.931 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -86.65 -55.06 4.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.318 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -123.66 129.21 50.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.247 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 90' ' ' CYS . . . . . 0.446 ' CB ' HD13 ' A' ' 41' ' ' LEU . 0.0 OUTLIER -51.52 106.6 0.67 Allowed Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 108.294 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 -21.22 16.13 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.473 1.775 . . . . 0.0 111.031 179.956 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 44.9 mt-30 -56.73 -29.05 62.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.278 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 1.6 m -77.0 -39.78 49.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.108 . . . . 0.0 108.322 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 45.5 t -68.28 -22.94 64.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.013 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 26.4 tttt -89.46 -33.42 16.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.548 1.155 . . . . 0.0 109.302 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 10.3 m-85 -120.94 120.27 34.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.088 . . . . 0.0 110.971 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 25.9 mt -76.0 143.06 13.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 109.291 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -95.96 102.46 14.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 109.336 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 5.6 t0 . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 0.0 109.319 -179.999 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 6.4 tp10 . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -105.35 106.03 16.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.322 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 15.8 tm0? -54.98 -52.68 62.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.315 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.413 ' HG2' ' N ' ' A' ' 18' ' ' GLN . 0.9 OUTLIER -51.45 -33.47 31.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 110.33 179.937 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . 0.413 ' N ' ' HG2' ' A' ' 17' ' ' GLU . 26.6 tt0 -68.37 -31.58 71.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 110.289 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' TRP . . . . . 0.459 ' CE2' ' OE1' ' A' ' 22' ' ' GLN . 55.0 t90 -66.99 -33.05 74.72 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.638 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -59.09 -35.32 73.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.128 . . . . 0.0 109.268 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' MET . . . . . 0.445 ' HE3' ' CB ' ' A' ' 80' ' ' ALA . 11.3 mmm -50.9 -25.27 4.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 111.0 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.459 ' OE1' ' CE2' ' A' ' 19' ' ' TRP . 43.4 mt-30 -38.96 -78.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 110.278 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.464 HG23 ' CD2' ' A' ' 53' ' ' LEU . 2.7 m -69.89 -58.81 3.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 110.406 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.529 ' CD1' ' HA3' ' A' ' 54' ' ' GLY . 3.3 tt -37.36 -65.29 0.32 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' MET . . . . . 0.467 ' CE ' HD11 ' A' ' 30' ' ' LEU . 0.8 OUTLIER -72.71 -22.31 60.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 111.012 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -73.57 -8.08 75.46 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.496 1.123 . . . . 0.0 111.009 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 1.6 p -62.45 -11.3 15.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 0.755 . . . . 0.0 109.977 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 97.78 6.47 57.16 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.499 1.125 . . . . 0.0 111.002 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.475 HG21 ' CB ' ' A' ' 50' ' ' ALA . 25.6 t -73.32 -46.31 50.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.562 0.801 . . . . 0.0 109.326 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.467 HD11 ' CE ' ' A' ' 25' ' ' MET . 93.0 mt -100.3 178.05 4.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.133 . . . . 0.0 109.26 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 41' ' ' LEU . . . -126.99 131.17 51.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.328 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 7.8 ptp85 -125.22 153.3 43.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.291 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.452 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 2.0 t -83.45 137.42 33.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 108.306 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 10.1 mmt85 -63.75 -12.03 31.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 110.293 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' ILE . . . . . 0.535 HD13 ' CE1' ' A' ' 36' ' ' HIS . 0.2 OUTLIER -105.93 -17.22 7.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.316 -180.0 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' HIS . . . . . 0.535 ' CE1' HD13 ' A' ' 35' ' ' ILE . 4.5 m-70 -125.32 114.82 19.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 109.598 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 2.6 m120 -97.76 -8.45 28.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 109.3 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -100.73 -3.68 29.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.328 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.471 ' CG1' ' HB2' ' A' ' 36' ' ' HIS . 0.5 OUTLIER -92.01 139.13 18.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 109.286 179.985 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' ILE . . . . . 0.677 ' CG2' ' CE2' ' A' ' 84' ' ' TYR . 0.0 OUTLIER -125.69 130.8 72.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.333 179.948 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . 0.446 ' N ' ' O ' ' A' ' 31' ' ' ALA . 4.5 mt -125.03 163.09 23.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 39.0 t70 -95.14 129.55 42.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.299 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' SER . . . . . 0.418 ' CB ' ' O ' ' A' ' 29' ' ' VAL . 1.4 t -92.9 -50.89 5.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.121 . . . . 0.0 110.029 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.62 36.46 3.51 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.497 1.123 . . . . 0.0 110.998 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 9.7 m120 -120.84 170.75 9.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 0.787 . . . . 0.0 109.285 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 11.8 p-10 -48.85 100.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.296 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.65 -15.83 59.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 39.8 t -52.12 -38.29 56.94 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 109.99 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 49.3 p -68.18 -29.89 68.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 110.023 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.475 ' CB ' HG21 ' A' ' 29' ' ' VAL . . . -72.34 -43.15 64.5 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.582 ' CD1' HD13 ' A' ' 77' ' ' ILE . 24.4 m-85 -62.31 -47.48 84.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 110.977 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.11 -50.04 69.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.487 ' O ' ' CD2' ' A' ' 53' ' ' LEU . 0.0 OUTLIER -58.16 -38.47 76.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . 0.529 ' HA3' ' CD1' ' A' ' 24' ' ' LEU . . . -69.33 -41.12 79.6 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.461 1.101 . . . . 0.0 110.95 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.416 HG22 ' NE2' ' A' ' 59' ' ' GLN . 2.9 m -56.78 -48.07 78.73 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.509 0.77 . . . . 0.0 110.396 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -72.55 -31.54 65.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.977 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -76.1 -24.66 55.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . 0.647 ' CD2' ' CB ' ' A' ' 73' ' ' ALA . 5.2 m-85 -91.3 -33.22 15.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.95 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . 0.437 ' OE1' ' N ' ' A' ' 59' ' ' GLN . 0.0 OUTLIER -82.08 -38.61 24.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.162 . . . . 0.0 110.288 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . 0.412 ' CG ' ' C ' ' A' ' 59' ' ' GLN . 0.8 OUTLIER 40.66 36.14 0.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 109.305 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 36.4 t70 49.85 50.96 17.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.546 1.154 . . . . 0.0 109.301 -179.925 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.412 ' N ' ' O ' ' A' ' 59' ' ' GLN . 28.9 m-80 -170.2 174.02 5.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.297 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER 54.44 46.52 24.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.992 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 44.6 t -103.26 -20.8 13.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 108.274 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 7.4 m-20 -106.38 -6.15 18.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.244 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -83.28 176.78 8.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 31.5 m-85 -69.59 -10.37 57.88 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.112 . . . . 0.0 111.011 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 10.5 m120 -63.53 131.01 46.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.336 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 2.8 p -123.17 148.68 45.51 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.549 1.156 . . . . 0.0 110.377 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 1.4 tp -70.67 -30.65 67.3 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.13 . . . . 0.0 109.319 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 5.4 t -52.06 -33.52 39.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 110.364 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 18.4 tp10 -66.36 -44.85 82.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 110.322 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . 0.647 ' CB ' ' CD2' ' A' ' 58' ' ' TYR . . . -64.6 -51.65 61.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.329 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 74' ' ' ARG . . . . . 0.407 ' O ' HG12 ' A' ' 77' ' ' ILE . 2.0 tmm_? -54.92 -37.72 66.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.148 . . . . 0.0 110.335 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . 0.451 ' HA ' ' CG ' ' A' ' 78' ' ' LYS . 10.6 t70 -76.68 -30.36 56.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 0.0 109.264 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -59.69 -52.73 64.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 0.0 109.289 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . 0.582 HD13 ' CD1' ' A' ' 51' ' ' TYR . 0.7 OUTLIER -67.7 -52.85 36.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 -179.955 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . 0.451 ' CG ' ' HA ' ' A' ' 75' ' ' ASP . 0.0 OUTLIER -54.94 -28.1 48.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 0.0 109.329 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 79' ' ' ASP . . . . . 0.487 ' O ' ' CB ' ' A' ' 83' ' ' SER . 18.6 m-20 -73.92 -44.54 54.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.135 . . . . 0.0 109.299 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 80' ' ' ALA . . . . . 0.445 ' CB ' ' HE3' ' A' ' 21' ' ' MET . . . -66.29 -39.8 89.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.128 . . . . 0.0 109.268 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.474 ' O ' ' CB ' ' A' ' 85' ' ' CYS . 3.3 m-85 -65.89 -48.03 72.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.11 . . . . 0.0 111.003 -180.0 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 57.1 mm-40 -75.46 -24.07 56.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 110.324 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.487 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 5.6 m -70.67 -47.76 58.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 110.015 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 84' ' ' TYR . . . . . 0.677 ' CE2' ' CG2' ' A' ' 40' ' ' ILE . 77.8 m-85 -104.09 4.77 34.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 111.004 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 85' ' ' CYS . . . . . 0.474 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -45.0 122.61 3.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 108.305 179.989 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 103.37 2.96 47.68 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.514 1.134 . . . . 0.0 110.98 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 50.3 mt -112.19 113.42 44.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.518 0.775 . . . . 0.0 109.309 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 26.4 t0 -116.05 -7.53 11.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.442 1.089 . . . . 0.0 109.333 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -120.72 144.81 48.05 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.258 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 49.5 t -61.08 111.46 4.23 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 108.3 179.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.418 ' HD3' ' CD2' ' A' ' 41' ' ' LEU . 18.2 Cg_endo -74.99 -29.26 8.43 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.5 1.789 . . . . 0.0 110.98 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . 0.437 ' OE1' ' CZ ' ' A' ' 96' ' ' TYR . 94.5 mm-40 -65.25 -31.68 72.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.133 . . . . 0.0 110.351 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 1.3 m -71.31 -33.02 69.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 108.289 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 22.3 t -79.17 -30.82 43.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 109.999 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -76.2 -33.45 59.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.095 . . . . 0.0 109.31 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . 0.437 ' CZ ' ' OE1' ' A' ' 92' ' ' GLN . 15.3 m-30 -100.31 117.0 33.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 110.938 -179.945 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . 0.435 ' CG2' ' N ' ' A' ' 98' ' ' ASP . 1.1 mm -82.16 160.56 3.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 109.259 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . 0.435 ' N ' ' CG2' ' A' ' 97' ' ' ILE . 4.5 m-20 -95.87 102.45 14.25 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 18.1 t0 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 109.306 -179.985 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.3 pm0 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.338 -0.245 . . . . 0.0 110.338 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 40.1 t0 -98.83 151.74 20.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.319 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 11.8 tt0 -73.53 -33.32 64.67 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 110.294 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 10.5 tp10 -53.16 -45.34 68.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.127 . . . . 0.0 110.293 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . 0.408 ' HG2' ' N ' ' A' ' 19' ' ' TRP . 3.5 pt20 -62.16 -33.38 74.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 110.307 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' TRP . . . . . 0.49 ' CD1' ' NE2' ' A' ' 22' ' ' GLN . 80.8 t90 -65.17 -32.74 74.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 108.027 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.609 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -70.48 -49.15 51.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 109.285 179.96 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 26.2 mmm -50.86 -20.96 1.46 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.557 1.16 . . . . 0.0 110.982 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.49 ' NE2' ' CD1' ' A' ' 19' ' ' TRP . 25.8 mt-30 -44.09 -76.81 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.568 1.168 . . . . 0.0 110.289 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.465 ' CG2' HD11 ' A' ' 53' ' ' LEU . 5.1 m -66.32 -57.21 7.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 110.409 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.479 ' CD1' ' HA3' ' A' ' 54' ' ' GLY . 3.0 tt -36.35 -67.62 0.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' MET . . . . . 0.477 ' N ' ' CD2' ' A' ' 24' ' ' LEU . 1.0 OUTLIER -73.13 -22.94 60.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 0.0 111.012 179.954 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . 0.433 ' N ' ' O ' ' A' ' 22' ' ' GLN . . . -71.0 -8.45 64.52 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.514 1.134 . . . . 0.0 111.036 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -63.54 -8.71 10.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 0.751 . . . . 0.0 110.004 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.56 7.71 55.43 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.506 1.129 . . . . 0.0 110.993 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.458 ' CG1' ' OH ' ' A' ' 81' ' ' TYR . 8.2 t -73.48 -47.06 46.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.516 0.774 . . . . 0.0 109.28 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.569 HD12 ' CE1' ' A' ' 81' ' ' TYR . 17.5 mt -102.41 177.92 4.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.103 . . . . 0.0 109.331 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.459 ' CB ' ' HB2' ' A' ' 41' ' ' LEU . . . -125.08 130.7 52.78 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.449 ' NH2' ' O ' ' A' ' 39' ' ' VAL . 1.7 mmp_? -98.7 130.35 45.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 0.0 110.31 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.4 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 7.7 m -90.49 124.0 34.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 108.301 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 10.9 ptp85 -74.34 -1.73 22.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 110.311 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' ILE . . . . . 0.42 HG23 ' ND1' ' A' ' 36' ' ' HIS . 3.6 mp -105.61 -19.51 6.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' HIS . . . . . 0.42 ' ND1' HG23 ' A' ' 35' ' ' ILE . 0.0 OUTLIER -157.74 138.27 12.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 0.0 109.616 179.958 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -97.85 -11.67 22.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.105 . . . . 0.0 109.27 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.4 p30 -93.52 11.03 30.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.302 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.449 ' O ' ' NH2' ' A' ' 32' ' ' ARG . 1.4 t -124.61 116.6 47.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 109.312 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' ILE . . . . . 0.562 HD12 ' CE2' ' A' ' 84' ' ' TYR . 20.4 mt -113.38 141.62 28.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . 0.477 ' N ' HG23 ' A' ' 40' ' ' ILE . 1.8 mt -114.75 143.97 44.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 34.5 t0 -86.05 115.78 23.85 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.503 1.127 . . . . 0.0 109.283 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 46.7 m -65.05 -44.44 89.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.987 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.31 21.79 10.41 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.482 1.114 . . . . 0.0 111.023 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 6.0 m-80 -110.04 170.97 7.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 0.77 . . . . 0.0 109.279 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -51.24 111.62 0.6 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.3 -21.61 56.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.244 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 13.2 t -52.69 -35.52 55.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.133 . . . . 0.0 110.039 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 7.7 t -58.2 -48.27 80.87 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 109.994 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -64.51 -39.9 94.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 109.261 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.541 ' CE1' HG13 ' A' ' 77' ' ' ILE . 11.2 m-85 -59.6 -47.26 86.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.969 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 74.7 tttt -60.06 -49.78 76.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.329 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.465 HD11 ' CG2' ' A' ' 23' ' ' THR . 1.6 tm? -65.26 -28.34 69.28 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 109.299 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . 0.479 ' HA3' ' CD1' ' A' ' 24' ' ' LEU . . . -69.0 -50.75 32.54 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.471 1.107 . . . . 0.0 110.969 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 69.3 p -63.61 -34.05 76.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.571 0.806 . . . . 0.0 110.366 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 77.3 t80 -65.01 -52.04 58.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.44 1.087 . . . . 0.0 111.056 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 2.9 tp -65.52 -49.31 69.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . 0.647 ' CD2' ' CB ' ' A' ' 73' ' ' ALA . 9.7 m-85 -63.19 -28.17 69.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.143 . . . . 0.0 110.958 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 2.2 tp60 -148.74 121.89 8.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 110.298 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . 0.404 ' NZ ' ' HB3' ' A' ' 60' ' ' LYS . 3.1 mmmp? -76.75 -24.0 52.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -154.01 129.98 10.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 0.0 109.293 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 23.6 p-10 -62.58 121.16 12.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 13.8 m -167.92 167.36 12.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.014 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 14.7 p -114.59 13.84 17.55 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.548 1.155 . . . . 0.0 108.295 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 16.1 p-10 -86.23 7.07 26.68 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.486 1.116 . . . . 0.0 109.349 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . 0.411 HD12 ' N ' ' A' ' 67' ' ' PHE . 0.1 OUTLIER -125.04 115.68 20.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.1 . . . . 0.0 109.335 -179.977 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . 0.411 ' N ' HD12 ' A' ' 66' ' ' LEU . 23.9 m-85 -39.47 -44.88 1.45 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.117 . . . . 0.0 110.995 -179.945 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -57.07 131.1 48.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.56 1.162 . . . . 0.0 109.293 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -103.18 148.89 25.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.382 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.45 -31.82 69.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.346 179.96 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 71' ' ' THR . . . . . 0.401 HG21 ' N ' ' A' ' 72' ' ' GLU . 0.7 OUTLIER -52.25 -31.9 34.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 110.403 179.958 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . 0.401 ' N ' HG21 ' A' ' 71' ' ' THR . 21.2 tt0 -67.93 -38.02 82.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 110.271 -179.946 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . 0.647 ' CB ' ' CD2' ' A' ' 58' ' ' TYR . . . -73.14 -51.88 16.25 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.529 1.143 . . . . 0.0 109.329 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 74' ' ' ARG . . . . . 0.438 ' CG ' ' N ' ' A' ' 75' ' ' ASP . 5.3 ptp180 -59.83 -38.18 81.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.248 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . 0.438 ' N ' ' CG ' ' A' ' 74' ' ' ARG . 3.3 m-20 -76.13 -29.4 57.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.31 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -61.47 -51.75 67.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 0.0 109.329 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . 0.59 ' O ' ' CD1' ' A' ' 81' ' ' TYR . 0.5 OUTLIER -71.19 -35.16 57.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.128 . . . . 0.0 109.313 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . 0.467 ' CD ' ' O ' ' A' ' 78' ' ' LYS . 0.0 OUTLIER -68.86 -28.52 66.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.354 179.957 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 79' ' ' ASP . . . . . 0.431 ' N ' ' O ' ' A' ' 75' ' ' ASP . 6.6 t70 -74.89 -51.29 14.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 80' ' ' ALA . . . . . 0.58 ' O ' ' CD2' ' A' ' 84' ' ' TYR . . . -61.65 -46.3 90.35 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.59 ' CD1' ' O ' ' A' ' 77' ' ' ILE . 3.6 m-85 -61.79 -41.43 97.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.15 . . . . 0.0 111.018 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 33.3 tt0 -71.75 -24.37 61.76 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.317 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 29.3 t -78.0 -47.53 18.25 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 109.997 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 84' ' ' TYR . . . . . 0.58 ' CD2' ' O ' ' A' ' 80' ' ' ALA . 22.6 m-85 -95.6 5.25 51.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 110.988 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 85' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -52.21 141.7 18.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.475 1.109 . . . . 0.0 108.315 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 89.02 -10.35 73.25 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.47 1.106 . . . . 0.0 110.996 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 7.1 mt -106.8 112.78 41.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.471 0.748 . . . . 0.0 109.295 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -121.15 -0.92 9.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 0.0 109.341 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 34.0 m-20 -147.32 150.19 34.29 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.138 . . . . 0.0 109.278 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 90' ' ' CYS . . . . . 0.466 ' HB2' ' CD2' ' A' ' 41' ' ' LEU . 16.6 t -105.38 105.75 53.44 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 108.311 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -24.74 12.57 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.488 1.783 . . . . 0.0 110.975 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 5.5 tt0 -72.2 -41.08 67.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.557 1.16 . . . . 0.0 110.246 -179.943 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 1.3 m -61.27 -34.69 75.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 108.288 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 6.7 t -84.78 -26.98 27.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.117 . . . . 0.0 110.012 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 47.4 tptt -72.03 -30.06 64.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.459 1.099 . . . . 0.0 109.271 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 5.0 m-30 -82.45 109.05 16.33 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.549 1.156 . . . . 0.0 110.985 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 26.7 mt -82.95 153.46 3.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 0.0 109.308 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 40.3 t0 -95.89 102.47 14.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.122 . . . . 0.0 109.31 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 2.9 p30 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 109.345 179.977 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.3 mp0 . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.293 -0.262 . . . . 0.0 110.293 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 11.7 m-20 57.22 41.63 26.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.118 . . . . 0.0 109.271 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -64.86 -33.58 76.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 110.349 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 20.1 pt-20 -63.27 -32.96 74.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 110.308 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 15.0 mm100 -56.34 -37.62 70.24 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.493 1.12 . . . . 0.0 110.293 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 19.8 t90 -67.47 -47.3 70.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 108.014 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.451 ' HB2' ' CE1' ' A' ' 58' ' ' TYR . . . -61.88 -31.17 71.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 87.7 mtp -70.18 -12.25 61.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 110.991 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.434 ' O ' ' N ' ' A' ' 26' ' ' GLY . 0.6 OUTLIER -51.37 -74.17 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 0.0 110.302 -179.993 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.49 HG22 ' CD1' ' A' ' 53' ' ' LEU . 2.4 t -58.28 -56.16 25.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 110.358 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.5 ' CD1' ' HA3' ' A' ' 54' ' ' GLY . 0.8 OUTLIER -37.24 -61.8 0.55 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 0.0 109.317 -180.0 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' MET . . . . . 0.462 ' CE ' HD11 ' A' ' 30' ' ' LEU . 1.1 ptm -72.71 -23.72 60.9 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.493 1.121 . . . . 0.0 110.96 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 23' ' ' THR . . . -71.88 -9.64 71.06 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.484 1.115 . . . . 0.0 111.03 179.949 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 31.0 t -62.98 -10.65 14.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 0.785 . . . . 0.0 110.009 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 97.78 4.68 57.85 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.486 1.116 . . . . 0.0 110.965 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.426 HG22 ' N ' ' A' ' 50' ' ' ALA . 43.2 t -73.66 -46.35 48.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.563 0.802 . . . . 0.0 109.322 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.614 ' CD2' ' CZ ' ' A' ' 81' ' ' TYR . 83.3 mt -98.57 177.89 5.18 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 109.313 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -126.04 134.1 51.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.137 . . . . 0.0 109.282 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.409 ' HG2' ' N ' ' A' ' 33' ' ' CYS . 0.1 OUTLIER -121.63 138.32 54.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.093 . . . . 0.0 110.325 179.998 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.516 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 1.7 t -80.87 138.32 36.18 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.146 . . . . 0.0 108.272 -179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.432 ' NH1' ' O ' ' A' ' 99' ' ' ASP . 18.8 ptp180 -66.35 -10.16 40.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 110.283 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' ILE . . . . . 0.487 HG23 ' CE1' ' A' ' 36' ' ' HIS . 50.9 mt -100.81 -8.24 9.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.564 1.165 . . . . 0.0 109.295 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' HIS . . . . . 0.516 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 0.2 OUTLIER -148.31 113.12 5.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.535 1.147 . . . . 0.0 109.594 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 5.6 t30 -97.56 -8.54 28.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.309 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 7.8 m-20 -99.68 -2.91 34.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.331 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.461 ' CG1' ' HB2' ' A' ' 36' ' ' HIS . 0.4 OUTLIER -95.97 144.56 9.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.284 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' ILE . . . . . 0.71 ' CG2' ' CE2' ' A' ' 84' ' ' TYR . 0.0 OUTLIER -126.04 123.62 64.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 179.923 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 2.5 mp -113.74 136.5 52.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.148 . . . . 0.0 109.322 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.472 ' CB ' ' HA ' ' A' ' 85' ' ' CYS . 3.3 t70 -80.44 111.3 16.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.307 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 2.2 t -83.19 -39.5 20.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.43 1.081 . . . . 0.0 109.987 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.5 21.76 10.29 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.434 1.084 . . . . 0.0 111.023 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . 0.418 ' O ' ' N ' ' A' ' 47' ' ' ALA . 3.4 m120 -85.78 178.36 7.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 0.745 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 27.8 m-20 -50.45 94.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.295 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.497 ' O ' ' CG ' ' A' ' 51' ' ' TYR . . . -64.66 -22.93 67.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 109.302 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 38.3 t -66.72 -32.13 73.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.117 . . . . 0.0 110.049 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.1 m -65.78 -44.67 85.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.569 1.168 . . . . 0.0 110.029 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.507 ' CB ' ' OH ' ' A' ' 81' ' ' TYR . . . -66.31 -50.36 63.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.14 . . . . 0.0 109.294 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.497 ' CG ' ' O ' ' A' ' 47' ' ' ALA . 17.6 m-30 -52.17 -47.0 65.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.559 1.162 . . . . 0.0 111.044 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' LYS . . . . . 0.409 ' O ' ' CG2' ' A' ' 55' ' ' THR . 0.5 OUTLIER -60.72 -47.57 85.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.319 179.99 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.49 ' CD1' HG22 ' A' ' 23' ' ' THR . 2.0 tm? -63.28 -28.46 70.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.113 . . . . 0.0 109.326 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . 0.612 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -66.05 -55.34 19.57 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.525 1.14 . . . . 0.0 110.992 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.415 ' HB ' ' CD1' ' A' ' 70' ' ' LEU . 1.7 t -58.03 -42.62 85.72 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 0.772 . . . . 0.0 110.356 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 88.8 t80 -62.61 -42.34 99.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.564 1.165 . . . . 0.0 111.008 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.487 ' O ' ' CD2' ' A' ' 57' ' ' LEU . 0.0 OUTLIER -76.16 -24.99 54.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.433 1.083 . . . . 0.0 109.267 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . 0.612 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 8.3 m-85 -80.8 -29.29 36.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 111.03 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 5.9 tp-100 -160.05 153.27 21.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.16 . . . . 0.0 110.29 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 24.0 tttt -112.26 -36.67 5.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 0.0 109.286 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 7.6 t0 -72.8 177.72 4.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 21.3 m-20 -66.9 168.26 10.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.318 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 12.6 p -88.44 177.77 6.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.145 . . . . 0.0 110.018 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 2.8 m 64.49 36.55 8.67 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 108.3 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . 0.475 ' ND2' ' H ' ' A' ' 65' ' ' ASN . 1.4 p30 -93.6 -45.04 7.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 -179.95 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 8.4 mp -121.28 177.56 5.12 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.306 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -61.19 -15.62 36.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 0.0 110.977 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 36.1 m-80 -82.96 131.26 35.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.295 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 2.6 m -101.55 149.21 24.33 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.455 1.097 . . . . 0.0 110.382 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.415 ' CD1' ' HB ' ' A' ' 55' ' ' THR . 0.5 OUTLIER -56.55 -28.18 59.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.142 . . . . 0.0 109.263 -179.975 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 2.5 m -52.05 -33.22 37.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.097 . . . . 0.0 110.429 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 25.8 mt-10 -60.75 -50.66 72.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 110.305 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -59.71 -52.23 66.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.567 1.167 . . . . 0.0 109.339 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 74' ' ' ARG . . . . . . . . . . . . . 49.8 mtp180 -52.82 -34.6 54.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.126 . . . . 0.0 110.272 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . 0.501 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 40.4 t0 -75.63 -29.93 59.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 109.352 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -65.03 -41.43 95.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.319 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . 0.598 ' CD1' ' N ' ' A' ' 77' ' ' ILE . 0.7 OUTLIER -76.65 -47.66 28.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 5.3 ttmm -63.25 -28.31 69.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.301 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 79' ' ' ASP . . . . . 0.501 ' CB ' ' O ' ' A' ' 75' ' ' ASP . 5.8 t70 -74.13 -48.7 27.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.14 . . . . 0.0 109.304 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -60.33 -44.31 95.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 109.336 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.614 ' CZ ' ' CD2' ' A' ' 30' ' ' LEU . 4.8 m-85 -62.79 -44.57 95.83 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.498 1.124 . . . . 0.0 110.998 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 11.4 tm-20 -74.67 -23.79 58.7 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.47 1.106 . . . . 0.0 110.277 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.42 ' N ' ' O ' ' A' ' 79' ' ' ASP . 54.1 p -80.64 -33.11 35.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 110.017 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 84' ' ' TYR . . . . . 0.71 ' CE2' ' CG2' ' A' ' 40' ' ' ILE . 33.7 m-85 -109.38 5.54 23.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 111.028 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 85' ' ' CYS . . . . . 0.523 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -66.03 141.39 58.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 108.313 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.82 -18.28 34.67 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.483 1.115 . . . . 0.0 110.98 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -126.59 120.25 55.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.497 0.763 . . . . 0.0 109.285 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -113.71 -14.14 12.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 0.0 109.308 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 26.1 p30 -159.31 150.71 20.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.284 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 3.2 m -72.37 143.5 85.61 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.435 1.084 . . . . 0.0 108.291 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.493 ' O ' ' CB ' ' A' ' 95' ' ' LYS . 18.2 Cg_endo -75.03 -30.02 7.55 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.482 1.78 . . . . 0.0 110.995 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 25.8 tt0 -79.15 -48.61 13.97 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.567 1.167 . . . . 0.0 110.329 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 71.8 m -56.96 -33.32 66.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.125 . . . . 0.0 108.32 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 3.3 m -86.08 -36.68 19.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 110.036 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.493 ' CB ' ' O ' ' A' ' 91' ' ' PRO . 3.0 tmtm? -71.16 -11.74 61.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.143 . . . . 0.0 109.345 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 5.8 t80 -111.44 -178.84 3.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 111.027 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 47.0 pt -57.39 125.72 13.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.095 . . . . 0.0 109.353 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 25.3 t0 -95.84 102.39 14.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 109.339 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . 0.432 ' O ' ' NH1' ' A' ' 34' ' ' ARG . 13.3 t70 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 109.316 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 7.3 tp10 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.343 -0.243 . . . . 0.0 110.343 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 16.9 t0 -118.64 147.77 43.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.103 . . . . 0.0 109.292 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 18.9 mt-30 -74.07 -33.23 63.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.136 . . . . 0.0 110.288 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 15.0 mm-40 -71.1 -47.81 55.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.246 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 4.8 pt20 -61.8 -30.98 71.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 110.272 -179.93 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 20.3 t90 -66.46 -38.35 87.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 108.016 179.944 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -62.85 -28.06 69.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.303 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' MET . . . . . 0.467 ' CE ' HD11 ' A' ' 40' ' ' ILE . 0.0 OUTLIER -58.46 -14.13 7.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 0.0 110.988 -179.993 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.444 ' O ' ' N ' ' A' ' 26' ' ' GLY . 16.4 tt0 -38.81 -83.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 110.277 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.51 ' O ' ' C ' ' A' ' 24' ' ' LEU . 73.3 m -59.9 -56.21 24.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 0.0 110.434 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.556 ' CD2' ' N ' ' A' ' 25' ' ' MET . 2.3 tt -31.94 -70.05 0.07 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' MET . . . . . 0.556 ' N ' ' CD2' ' A' ' 24' ' ' LEU . 3.0 ppp? -73.85 -22.99 59.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 0.0 111.006 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . 0.444 ' N ' ' O ' ' A' ' 22' ' ' GLN . . . -67.01 -8.76 51.2 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.495 1.122 . . . . 0.0 111.048 179.943 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 95.0 p -62.78 -10.31 12.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 0.761 . . . . 0.0 109.978 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.17 14.26 39.63 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.52 1.137 . . . . 0.0 111.001 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.469 ' CG2' ' HB1' ' A' ' 50' ' ' ALA . 2.7 t -73.63 -46.65 47.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.527 0.781 . . . . 0.0 109.265 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.483 HD12 ' CG2' ' A' ' 40' ' ' ILE . 19.1 mt -96.1 177.83 5.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.31 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.469 ' CB ' ' HB2' ' A' ' 41' ' ' LEU . . . -121.8 130.95 53.79 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.531 1.144 . . . . 0.0 109.36 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.434 ' NH1' ' HB2' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -125.68 142.6 51.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 110.329 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.498 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 26.6 t -70.28 138.6 51.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.123 . . . . 0.0 108.305 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.446 ' CG ' ' CD1' ' A' ' 35' ' ' ILE . 28.0 ptt85 -57.31 -16.67 9.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 110.27 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' ILE . . . . . 0.446 ' CD1' ' CG ' ' A' ' 34' ' ' ARG . 4.6 mp -103.23 -18.33 6.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 109.306 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' HIS . . . . . 0.498 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 2.5 m-70 -128.86 113.36 15.17 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 109.647 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' ASN . . . . . 0.477 ' H ' ' ND2' ' A' ' 37' ' ' ASN . 1.3 p30 -96.36 -8.48 32.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 82.3 m-20 -99.31 10.04 42.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.286 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.565 ' CG1' ' CD1' ' A' ' 41' ' ' LEU . 3.5 t -98.53 150.22 5.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.452 1.095 . . . . 0.0 109.322 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' ILE . . . . . 0.568 ' HB ' ' CD2' ' A' ' 84' ' ' TYR . 38.3 mt -126.0 127.75 71.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . 0.565 ' CD1' ' CG1' ' A' ' 39' ' ' VAL . 9.9 mp -126.11 136.37 52.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.447 ' OD1' ' N ' ' A' ' 87' ' ' ILE . 0.8 OUTLIER -78.66 115.82 18.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.286 -179.964 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 11.2 t -97.17 -38.78 9.58 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 109.971 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 95.56 28.59 9.48 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.456 1.098 . . . . 0.0 110.987 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 15.6 p30 -99.09 170.46 8.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 0.766 . . . . 0.0 109.286 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 3.5 t70 -53.18 103.73 0.08 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.159 . . . . 0.0 109.31 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.46 -18.74 58.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 0.0 109.301 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 5.6 t -56.36 -31.81 64.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.555 1.159 . . . . 0.0 110.004 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 31.8 m -60.69 -51.14 70.65 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.106 . . . . 0.0 109.98 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.469 ' HB1' ' CG2' ' A' ' 29' ' ' VAL . . . -64.82 -38.18 90.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.258 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.485 ' O ' ' CG2' ' A' ' 55' ' ' THR . 19.7 m-85 -66.65 -34.04 76.99 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.558 1.161 . . . . 0.0 110.993 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.41 -50.28 53.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 109.268 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.445 ' CD1' ' HA ' ' A' ' 24' ' ' LEU . 2.3 tm? -71.04 -27.92 64.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 109.303 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . 0.581 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -70.22 -50.38 27.99 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.443 1.089 . . . . 0.0 110.987 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.485 ' CG2' ' O ' ' A' ' 51' ' ' TYR . 57.5 p -62.99 -43.16 99.55 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 0.76 . . . . 0.0 110.387 179.937 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 37.3 t80 -62.58 -42.11 99.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 0.0 111.009 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 2.3 tp -76.37 -28.03 56.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 109.331 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . 0.581 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 3.1 m-85 -79.64 -27.38 40.92 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 110.976 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 7.6 tt0 -114.73 115.47 27.12 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.106 . . . . 0.0 110.314 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 7.7 pttm -61.27 -37.25 82.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.234 -179.918 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 24.9 m-20 -113.74 170.31 8.35 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.478 1.111 . . . . 0.0 109.345 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 4.3 m120 -120.74 112.67 19.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 109.312 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 84.8 p -149.82 172.83 14.51 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 109.98 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 93.4 m -72.58 -56.43 5.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.125 . . . . 0.0 108.303 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 29.2 m-20 -122.96 157.05 33.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 109.319 179.954 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 6.6 tp -163.44 156.38 18.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 0.0 109.276 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -47.44 -37.43 11.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 111.016 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 39.9 m-80 -89.43 122.54 32.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.33 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 2.0 m -75.78 123.62 25.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 0.0 110.408 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.463 ' CD1' HG21 ' A' ' 55' ' ' THR . 3.7 tp -68.61 -27.19 65.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.272 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 18.4 m -52.24 -32.57 37.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.587 1.18 . . . . 0.0 110.399 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 12.2 tp10 -60.45 -45.13 94.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 0.0 110.308 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . 0.508 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -66.59 -51.28 58.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.578 1.174 . . . . 0.0 109.323 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 74' ' ' ARG . . . . . . . . . . . . . 51.5 ttp85 -55.45 -36.67 66.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 110.274 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . 0.463 ' HA ' ' CD ' ' A' ' 78' ' ' LYS . 20.1 t70 -76.0 -30.62 58.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 109.318 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -64.94 -43.37 92.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . 0.64 ' CG2' ' CE1' ' A' ' 81' ' ' TYR . 3.3 mt -72.59 -49.23 42.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.142 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . 0.463 ' CD ' ' HA ' ' A' ' 75' ' ' ASP . 0.0 OUTLIER -62.2 -28.94 70.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.968 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 79' ' ' ASP . . . . . 0.424 ' CB ' ' O ' ' A' ' 75' ' ' ASP . 13.3 m-20 -69.13 -51.21 40.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -65.71 -33.63 76.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.448 1.093 . . . . 0.0 109.304 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.64 ' CE1' ' CG2' ' A' ' 77' ' ' ILE . 3.5 m-30 -65.21 -53.23 47.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 111.019 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 34.5 tt0 -69.02 -32.79 72.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 110.299 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 4.2 t -60.08 -47.61 85.16 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.998 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 84' ' ' TYR . . . . . 0.568 ' CD2' ' HB ' ' A' ' 40' ' ' ILE . 30.5 m-85 -92.76 -11.69 33.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 110.983 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 85' ' ' CYS . . . . . 0.453 ' N ' ' O ' ' A' ' 81' ' ' TYR . 7.4 t -47.58 142.14 4.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 108.33 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 104.4 -1.23 43.14 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.457 1.098 . . . . 0.0 110.968 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 87' ' ' ILE . . . . . 0.491 ' CG1' ' O ' ' A' ' 87' ' ' ILE . 1.3 pt -126.65 101.86 8.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.573 0.808 . . . . 0.0 109.262 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 9.4 p-10 -99.07 -10.1 23.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 40.7 t0 -143.05 138.4 29.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 90' ' ' CYS . . . . . 0.46 ' SG ' ' CG ' ' A' ' 92' ' ' GLN . 8.0 t -51.74 107.41 0.82 Allowed Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 108.34 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.404 ' O ' ' N ' ' A' ' 95' ' ' LYS . 18.4 Cg_endo -74.97 -40.46 0.9 Allowed 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.423 1.749 . . . . 0.0 110.997 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . 0.46 ' CG ' ' SG ' ' A' ' 90' ' ' CYS . 16.6 pt20 -57.3 -35.17 69.49 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 110.303 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 93' ' ' CYS . . . . . 0.403 ' N ' ' HG3' ' A' ' 92' ' ' GLN . 1.7 m -76.03 -34.41 59.67 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.54 1.15 . . . . 0.0 108.306 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 67.2 m -80.71 -11.04 59.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 110.032 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.404 ' N ' ' O ' ' A' ' 91' ' ' PRO . 28.7 tptt -100.67 -27.44 13.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.57 1.169 . . . . 0.0 109.335 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 20.1 t80 -144.12 151.95 40.27 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 0.0 110.965 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 18.9 tt -128.44 132.87 67.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 14.9 t0 -95.9 102.45 14.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.145 . . . . 0.0 109.257 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 22.6 m-20 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 109.264 179.998 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.4 mp0 . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.289 -0.263 . . . . 0.0 110.289 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 8.3 p-10 -102.14 -25.19 13.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 35.9 mt-30 -63.69 -32.82 74.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 110.253 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 8.6 mm-40 -55.62 -40.76 72.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 110.309 179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 6.6 tp60 -57.19 -43.53 82.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.481 1.113 . . . . 0.0 110.316 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 7.3 t90 -54.2 -32.37 55.45 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.961 -1.125 . . . . 0.0 107.961 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -57.63 -36.38 71.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.118 . . . . 0.0 109.294 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.11 -12.5 12.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.491 1.119 . . . . 0.0 110.984 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 30.6 tt0 -45.64 -73.02 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 110.329 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.463 ' CG2' HD13 ' A' ' 53' ' ' LEU . 91.7 m -71.26 -53.02 15.77 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.098 . . . . 0.0 110.387 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.496 ' CD1' ' HA3' ' A' ' 54' ' ' GLY . 1.6 tt -36.93 -59.78 0.67 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 109.277 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' MET . . . . . 0.47 ' CE ' HD12 ' A' ' 30' ' ' LEU . 2.7 ptm -72.52 -31.34 65.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 110.973 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -66.67 -8.9 49.64 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.513 1.133 . . . . 0.0 110.957 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -66.62 -6.5 15.6 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.557 0.798 . . . . 0.0 109.951 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.38 6.1 56.73 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.487 1.117 . . . . 0.0 110.999 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.485 ' CG1' ' OH ' ' A' ' 81' ' ' TYR . 79.7 t -73.42 -46.41 49.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.476 0.751 . . . . 0.0 109.312 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.568 HD13 ' CE1' ' A' ' 81' ' ' TYR . 83.6 mt -103.78 178.6 4.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 109.256 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -129.76 137.69 50.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.14 . . . . 0.0 109.317 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 5.2 ptm180 -125.13 142.24 51.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 110.3 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.56 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 8.3 t -70.34 138.54 51.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 108.334 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 13.8 ptt-85 -55.56 -18.26 7.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.128 . . . . 0.0 110.329 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' ILE . . . . . 0.641 ' CG2' ' CE1' ' A' ' 36' ' ' HIS . 0.0 OUTLIER -103.57 -19.58 6.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.528 1.143 . . . . 0.0 109.308 179.983 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' HIS . . . . . 0.641 ' CE1' ' CG2' ' A' ' 35' ' ' ILE . 4.9 m-70 -118.47 104.33 10.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.634 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 6.4 m-20 -97.7 -21.59 16.92 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -89.97 -13.56 35.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.425 ' HB ' ' CB ' ' A' ' 36' ' ' HIS . 11.6 t -86.34 155.57 3.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 109.319 179.95 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' ILE . . . . . 0.713 ' CG2' ' CE2' ' A' ' 84' ' ' TYR . 0.0 OUTLIER -124.78 138.53 53.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 179.988 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 1.5 mt -129.57 136.69 50.11 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.525 1.141 . . . . 0.0 109.268 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.42 ' O ' ' CB ' ' A' ' 88' ' ' ASP . 10.6 t70 -77.36 126.17 30.49 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 109.326 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 1.7 t -102.0 -36.3 8.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.562 1.164 . . . . 0.0 109.973 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 92.8 30.72 9.27 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.499 1.124 . . . . 0.0 110.973 179.951 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 31.0 m120 -99.91 172.79 7.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 0.768 . . . . 0.0 109.298 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -56.29 110.54 0.78 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 109.288 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.436 ' HB1' ' CE1' ' A' ' 51' ' ' TYR . . . -73.64 -11.32 60.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.106 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 1.4 m -53.37 -31.8 46.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.125 . . . . 0.0 110.022 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' SER . . . . . 0.45 ' HB2' ' CG2' ' A' ' 29' ' ' VAL . 0.7 OUTLIER -67.56 -46.68 71.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.971 179.997 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.42 ' HB3' ' CD2' ' A' ' 24' ' ' LEU . . . -69.79 -29.14 66.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 109.319 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.586 ' CD1' HD12 ' A' ' 77' ' ' ILE . 8.6 m-30 -71.86 -47.4 53.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 111.031 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 43.2 tttm -69.55 -49.81 50.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.428 1.08 . . . . 0.0 109.31 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.487 ' O ' ' CD2' ' A' ' 53' ' ' LEU . 0.0 OUTLIER -67.15 -38.89 86.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 179.972 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . 0.54 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -60.36 -51.37 59.18 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.481 1.113 . . . . 0.0 110.992 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 1.5 t -65.77 -33.86 76.83 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 0.751 . . . . 0.0 110.392 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 11.0 t80 -59.24 -52.09 67.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.437 1.086 . . . . 0.0 110.978 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 10.1 tp -71.63 -49.26 41.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.343 179.95 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . 0.591 ' CD2' ' CB ' ' A' ' 73' ' ' ALA . 3.7 m-85 -51.76 -32.36 30.56 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.997 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . 0.42 ' HG3' ' ND2' ' A' ' 68' ' ' ASN . 9.1 tm0? -133.81 111.29 10.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 110.335 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 2.8 mptt -100.9 176.06 5.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.13 . . . . 0.0 109.273 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 92.6 m-20 -74.21 98.51 3.19 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 109.31 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 4.1 m120 -109.64 -41.05 4.66 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 109.304 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 1.7 t 65.86 26.25 11.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 109.956 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 44.6 t -104.72 -40.33 6.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 108.341 179.956 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 39.3 t30 -99.5 178.21 4.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.116 . . . . 0.0 109.281 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 2.6 mt -90.99 -63.75 1.22 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . 0.494 ' CG ' ' O ' ' A' ' 67' ' ' PHE . 10.7 p90 -158.02 126.27 5.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 0.0 110.961 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . 0.42 ' ND2' ' HG3' ' A' ' 59' ' ' GLN . 0.7 OUTLIER -87.47 144.98 26.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.256 -179.98 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 69' ' ' THR . . . . . 0.451 HG22 ' CG2' ' A' ' 71' ' ' THR . 1.3 m -74.44 119.7 18.99 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.527 1.142 . . . . 0.0 110.402 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 4.6 tp -73.31 -20.39 60.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.285 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 71' ' ' THR . . . . . 0.451 ' CG2' HG22 ' A' ' 69' ' ' THR . 2.1 t -51.82 -35.39 44.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.146 . . . . 0.0 110.434 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 13.9 tt0 -62.36 -50.73 70.44 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.544 1.152 . . . . 0.0 110.328 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . 0.591 ' CB ' ' CD2' ' A' ' 58' ' ' TYR . . . -62.19 -51.71 66.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 74' ' ' ARG . . . . . 0.524 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 23.8 ttm180 -60.98 -30.62 70.37 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.154 . . . . 0.0 110.267 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 13.8 m-20 -71.04 -35.32 71.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.466 1.104 . . . . 0.0 109.268 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.49 -51.48 56.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 109.28 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . 0.62 ' O ' ' CD1' ' A' ' 81' ' ' TYR . 0.8 OUTLIER -70.55 -30.8 44.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.432 1.082 . . . . 0.0 109.314 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . 0.524 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 14.5 tppt? -66.62 -39.82 88.49 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.309 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 79' ' ' ASP . . . . . 0.443 ' O ' ' N ' ' A' ' 83' ' ' SER . 0.6 OUTLIER -74.48 -46.33 40.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.324 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -58.5 -50.88 72.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 109.314 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.62 ' CD1' ' O ' ' A' ' 77' ' ' ILE . 3.5 m-85 -58.65 -45.77 88.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 1.137 . . . . 0.0 111.014 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.9 tm-20 -72.04 -23.57 61.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.349 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.443 ' N ' ' O ' ' A' ' 79' ' ' ASP . 72.9 p -79.72 -34.97 39.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 110.015 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 84' ' ' TYR . . . . . 0.713 ' CE2' ' CG2' ' A' ' 40' ' ' ILE . 33.6 m-85 -103.94 0.18 29.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 110.998 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 85' ' ' CYS . . . . . 0.47 ' N ' ' O ' ' A' ' 81' ' ' TYR . 28.7 p -47.87 134.78 12.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 108.267 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 89.31 -1.28 82.14 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.491 1.119 . . . . 0.0 111.012 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 20.4 mt -119.58 94.18 2.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.486 0.757 . . . . 0.0 109.298 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . 0.42 ' CB ' ' O ' ' A' ' 42' ' ' ASP . 0.0 OUTLIER -109.74 -19.57 13.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 1.106 . . . . 0.0 109.31 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 17.2 m-20 -158.54 150.44 21.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 109.266 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 2.6 m -77.11 142.61 68.8 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.457 1.098 . . . . 0.0 108.326 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.47 ' O ' ' CB ' ' A' ' 95' ' ' LYS . 18.4 Cg_endo -74.93 -30.44 7.28 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.485 1.781 . . . . 0.0 111.019 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . 0.411 ' O ' ' N ' ' A' ' 96' ' ' TYR . 9.2 mm100 -78.69 -49.85 12.42 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 110.28 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 73.7 m -56.3 -32.93 65.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 108.311 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 4.9 t -86.7 -28.86 22.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 110.046 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.47 ' CB ' ' O ' ' A' ' 91' ' ' PRO . 26.5 tptp -83.39 -5.55 59.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.479 1.112 . . . . 0.0 109.284 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . 0.411 ' N ' ' O ' ' A' ' 92' ' ' GLN . 25.7 t80 -80.23 -178.44 6.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.465 1.103 . . . . 0.0 110.972 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 2.8 tt -75.56 133.41 31.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.464 1.103 . . . . 0.0 109.311 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 8.8 m-20 -95.93 102.45 14.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 109.278 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.5 pt-20 . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 110.272 -0.27 . . . . 0.0 110.272 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 5.4 t70 -118.55 166.95 12.09 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.324 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 50.0 mt-30 -69.4 -37.44 77.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 110.285 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 13.1 tt0 -68.57 -47.13 67.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 110.307 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 16.5 tt0 -56.11 -32.31 64.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.127 . . . . 0.0 110.294 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 6.5 t90 -60.61 -32.9 72.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 108.042 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.448 ' HA ' ' CD2' ' A' ' 57' ' ' LEU . . . -73.99 -45.7 48.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 109.305 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' MET . . . . . 0.454 ' HE3' ' CB ' ' A' ' 80' ' ' ALA . 17.2 mmm -53.17 -36.64 61.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.108 . . . . 0.0 111.029 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.419 ' C ' ' O ' ' A' ' 21' ' ' MET . 20.1 mt-30 -37.38 -75.56 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.131 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.457 ' CG2' HD22 ' A' ' 57' ' ' LEU . 1.3 t -57.47 -42.21 82.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.38 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.545 ' CD1' ' CA ' ' A' ' 54' ' ' GLY . 1.6 tp -38.56 -78.13 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.59 1.181 . . . . 0.0 109.329 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' MET . . . . . 0.476 ' CB ' ' HB2' ' A' ' 30' ' ' LEU . 1.3 ptp -61.01 -26.54 67.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.483 1.114 . . . . 0.0 110.98 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -58.21 -23.18 52.2 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.526 1.141 . . . . 0.0 110.967 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 3.3 t -63.69 -8.99 11.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 0.742 . . . . 0.0 109.979 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.66 12.35 44.36 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.479 1.112 . . . . 0.0 111.061 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.507 ' CG1' ' CB ' ' A' ' 50' ' ' ALA . 74.5 t -74.22 -47.25 41.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.519 0.776 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.618 ' CD1' ' CE1' ' A' ' 81' ' ' TYR . 13.0 mt -106.55 178.86 4.44 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.147 . . . . 0.0 109.287 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -115.95 131.41 56.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 109.348 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -125.21 147.93 48.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 110.281 -179.93 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.635 ' CB ' ' CD2' ' A' ' 36' ' ' HIS . 6.8 m -90.2 132.14 35.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.095 . . . . 0.0 108.256 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 8.6 tpp85 -55.53 -27.66 50.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 110.334 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' ILE . . . . . 0.57 HG21 ' CE1' ' A' ' 36' ' ' HIS . 3.0 tt -91.38 -19.64 7.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.105 . . . . 0.0 109.322 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' HIS . . . . . 0.635 ' CD2' ' CB ' ' A' ' 33' ' ' CYS . 1.3 m-70 -116.53 104.02 11.0 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.589 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' ASN . . . . . 0.43 ' N ' HD21 ' A' ' 37' ' ' ASN . 1.2 m-80 -97.25 -24.97 15.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 52.7 m-20 -97.85 22.27 9.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.4 HG13 ' N ' ' A' ' 40' ' ' ILE . 43.1 t -122.32 144.3 32.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.283 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' ILE . . . . . 0.701 ' CG2' ' CE2' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -126.06 118.35 51.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 109.327 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 7.7 mt -109.78 136.47 49.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.12 . . . . 0.0 109.303 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.462 ' HA ' ' CD2' ' A' ' 30' ' ' LEU . 7.4 t0 -66.23 121.82 16.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.297 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 8.5 t -99.03 -26.95 14.07 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.445 1.091 . . . . 0.0 110.013 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 74.13 18.6 79.77 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.464 1.103 . . . . 0.0 111.019 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 7.2 t30 -81.22 178.44 8.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 0.749 . . . . 0.0 109.326 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 65.3 m-20 -56.25 105.66 0.21 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.267 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.425 ' O ' ' CD2' ' A' ' 51' ' ' TYR . . . -69.22 -11.44 60.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 109.343 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 55.9 p -65.15 -51.79 59.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 110.026 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' SER . . . . . 0.448 ' HB2' ' CG2' ' A' ' 29' ' ' VAL . 0.9 OUTLIER -52.22 -41.31 62.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.134 . . . . 0.0 110.017 179.994 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.507 ' CB ' ' CG1' ' A' ' 29' ' ' VAL . . . -67.98 -50.03 58.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.27 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.532 ' CE1' ' HG2' ' A' ' 74' ' ' ARG . 6.2 m-85 -56.48 -33.17 65.7 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.489 1.118 . . . . 0.0 110.996 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -70.65 -49.42 47.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 109.327 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.473 ' CD1' ' HA ' ' A' ' 24' ' ' LEU . 3.4 tm? -64.72 -28.45 69.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.32 179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . 0.606 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -76.57 -44.37 16.33 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.53 1.144 . . . . 0.0 111.033 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.504 ' O ' ' CG ' ' A' ' 59' ' ' GLN . 2.6 p -63.22 -34.94 78.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 0.779 . . . . 0.0 110.384 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 23.7 t80 -73.34 -52.03 15.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.541 1.151 . . . . 0.0 110.987 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.457 HD22 ' CG2' ' A' ' 23' ' ' THR . 2.2 tp -59.37 -49.48 77.65 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.288 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . 0.606 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 10.5 m-85 -61.65 -40.39 94.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 0.0 111.007 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . 0.504 ' CG ' ' O ' ' A' ' 55' ' ' THR . 35.3 mm-40 -73.79 175.82 6.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 110.313 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 10.4 mmtp 51.64 44.76 28.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 36.6 t0 -83.6 144.13 29.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 93.9 m-20 -46.67 -35.77 6.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.335 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 33.4 m -85.18 177.74 7.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 110.01 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 2.0 t -53.61 162.84 0.76 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 108.261 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 61.0 t30 -102.38 -19.95 14.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.304 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 7.2 tt -63.23 -50.47 70.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.564 1.165 . . . . 0.0 109.288 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 5.5 t80 -50.46 -50.0 53.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.415 1.072 . . . . 0.0 110.979 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 33.9 t30 -76.03 133.51 40.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.254 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 14.4 m -117.65 148.9 41.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 110.425 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.95 -40.41 91.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.152 . . . . 0.0 109.296 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 24.1 m -57.33 -44.0 83.86 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.46 1.1 . . . . 0.0 110.364 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 22.1 mm-40 -58.34 -49.74 76.13 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.533 1.145 . . . . 0.0 110.299 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . 0.427 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -58.66 -51.27 70.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 0.0 109.281 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 74' ' ' ARG . . . . . 0.532 ' HG2' ' CE1' ' A' ' 51' ' ' TYR . 4.7 tmm_? -55.13 -33.74 63.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 110.299 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 8.7 t70 -75.48 -30.57 59.93 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.08 -47.3 74.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.123 . . . . 0.0 109.274 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . 0.656 ' CG2' ' CE1' ' A' ' 81' ' ' TYR . 10.3 mt -77.88 -34.68 19.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.449 1.093 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . 0.5 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 0.0 OUTLIER -69.2 -31.09 69.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 0.0 109.31 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 79' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -75.14 -50.02 17.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 80' ' ' ALA . . . . . 0.454 ' CB ' ' HE3' ' A' ' 21' ' ' MET . . . -59.76 -49.58 77.16 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 109.312 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.656 ' CE1' ' CG2' ' A' ' 77' ' ' ILE . 3.6 m-85 -60.57 -42.89 97.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.14 . . . . 0.0 111.017 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 30.2 tt0 -71.48 -24.47 62.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.142 . . . . 0.0 110.282 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 62.2 m -80.62 -36.47 32.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.098 . . . . 0.0 110.008 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 84' ' ' TYR . . . . . 0.701 ' CE2' ' CG2' ' A' ' 40' ' ' ILE . 45.2 m-85 -102.35 3.36 37.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.447 1.092 . . . . 0.0 111.001 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 85' ' ' CYS . . . . . 0.499 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.1 OUTLIER -71.35 142.31 50.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 108.315 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.96 -5.38 34.35 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.483 1.114 . . . . 0.0 110.983 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 87' ' ' ILE . . . . . 0.479 ' CG1' ' O ' ' A' ' 84' ' ' TYR . 9.9 pt -126.65 104.69 13.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.505 0.767 . . . . 0.0 109.316 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 2.9 p-10 -121.75 -0.9 9.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.336 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 19.2 m-20 -127.8 139.49 52.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 26.2 t -106.1 108.45 61.72 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.434 1.084 . . . . 0.0 108.316 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.429 ' O ' ' N ' ' A' ' 95' ' ' LYS . 18.3 Cg_endo -74.97 -32.98 4.97 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.528 1.804 . . . . 0.0 111.04 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 58.5 tp60 -63.31 -42.67 99.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 110.297 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 93' ' ' CYS . . . . . 0.598 ' O ' ' CD1' ' A' ' 96' ' ' TYR . 1.6 m -65.39 -32.86 74.71 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.117 . . . . 0.0 108.324 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 50.6 m -86.65 -13.35 45.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.512 1.133 . . . . 0.0 109.988 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 91' ' ' PRO . 4.6 ttmt -92.38 -21.4 20.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.304 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . 0.598 ' CD1' ' O ' ' A' ' 93' ' ' CYS . 0.0 OUTLIER -64.25 -178.29 0.35 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 111.044 179.976 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . 0.583 ' O ' ' CE2' ' A' ' 96' ' ' TYR . 5.2 mm -96.43 161.14 2.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.565 1.166 . . . . 0.0 109.288 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . 0.454 ' N ' ' CG2' ' A' ' 97' ' ' ILE . 7.8 p-10 -95.81 102.46 14.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 109.299 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 24.8 t70 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.967 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.9 mp0 . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 110.345 -0.243 . . . . 0.0 110.345 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 62.3 mm-40 -51.1 -34.72 31.71 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 110.325 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 52.7 mm-40 -69.07 -31.47 70.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 110.302 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 59.7 t90 -64.62 -40.88 96.25 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 108.026 179.939 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -55.33 -47.25 75.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 109.245 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 82.9 mtp -50.95 -32.3 20.46 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 0.0 111.016 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 16.0 tt0 -40.57 -72.03 0.07 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.563 1.165 . . . . 0.0 110.291 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.785 ' HB ' HD13 ' A' ' 57' ' ' LEU . 4.8 m -74.51 -56.15 5.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 110.383 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.81 HD12 ' HA3' ' A' ' 54' ' ' GLY . 4.8 tt -37.64 -64.48 0.38 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' MET . . . . . 0.518 ' N ' HD23 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -72.36 -29.52 63.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 110.978 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -67.14 -8.83 52.09 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.458 1.099 . . . . 0.0 110.994 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' SER . . . . . 0.905 ' CB ' HD13 ' A' ' 53' ' ' LEU . 0.9 OUTLIER -65.07 -8.94 18.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 0.767 . . . . 0.0 109.954 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.18 9.21 54.16 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.535 1.147 . . . . 0.0 111.034 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 1.013 HG21 ' HB2' ' A' ' 50' ' ' ALA . 68.6 t -73.29 -46.38 50.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.543 0.79 . . . . 0.0 109.298 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 1.102 HD11 ' CE1' ' A' ' 81' ' ' TYR . 54.3 mt -104.59 178.58 4.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.549 1.156 . . . . 0.0 109.286 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -124.15 131.59 53.55 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 109.264 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 23.3 ptt85 -125.2 152.15 44.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 110.278 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 36.9 t -89.9 137.67 32.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 108.292 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 34.9 ttt180 -60.93 -23.85 65.59 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.548 1.155 . . . . 0.0 110.269 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 94.0 mt -91.06 -19.58 7.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.267 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 36' ' ' HIS . . . . . 0.468 ' HB2' ' CG1' ' A' ' 39' ' ' VAL . 1.4 m-70 -124.58 104.41 8.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.631 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 1.8 m120 -96.66 -9.01 30.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 33.9 t0 -106.72 17.34 23.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 1.099 . . . . 0.0 109.264 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.468 ' CG1' ' HB2' ' A' ' 36' ' ' HIS . 0.3 OUTLIER -115.37 149.15 17.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 109.314 179.957 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 40' ' ' ILE . . . . . 0.846 HG23 ' CD1' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -125.97 126.47 69.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.317 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 2.3 mt -117.49 143.55 45.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 109.306 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -81.21 134.75 35.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 109.319 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 1.4 t -110.81 -42.66 3.97 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.524 1.14 . . . . 0.0 110.034 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 93.52 29.7 9.83 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.497 1.123 . . . . 0.0 111.003 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 14.2 t30 -95.51 175.34 6.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 0.776 . . . . 0.0 109.283 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -50.33 103.95 0.06 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.295 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.48 -29.83 57.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.319 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 74.4 m -51.95 -46.45 64.76 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.975 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 4.0 p -61.1 -44.03 97.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.971 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 1.013 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -57.68 -50.19 74.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.27 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.584 ' CE1' HG13 ' A' ' 77' ' ' ILE . 30.8 m-85 -53.96 -46.88 71.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 110.969 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 42.5 mttt -61.11 -49.67 76.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 109.313 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 0.905 HD13 ' CB ' ' A' ' 27' ' ' SER . 4.0 mt -57.97 -35.38 71.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 54' ' ' GLY . . . . . 0.81 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -65.07 -47.87 77.04 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.526 1.141 . . . . 0.0 111.018 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.867 ' OG1' HD21 ' A' ' 70' ' ' LEU . 1.1 m -67.16 -33.79 76.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 0.772 . . . . 0.0 110.375 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 2.4 t80 -62.44 -52.0 65.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.126 . . . . 0.0 111.021 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.785 HD13 ' HB ' ' A' ' 23' ' ' THR . 6.0 tt -69.65 -49.28 55.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.324 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 58' ' ' TYR . . . . . 0.576 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 1.5 m-85 -44.23 -51.49 8.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 110.996 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 37.2 tt0 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 110.306 -179.986 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.867 HD21 ' OG1' ' A' ' 55' ' ' THR . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 9.5 t -51.19 -31.57 20.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 110.42 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.9 tp10 -58.47 -51.3 70.45 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.485 1.116 . . . . 0.0 110.321 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 73' ' ' ALA . . . . . 0.615 ' O ' HD13 ' A' ' 77' ' ' ILE . . . -63.97 -51.73 62.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 109.288 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 74' ' ' ARG . . . . . 0.538 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 19.8 ttp180 -54.08 -35.82 62.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 75' ' ' ASP . . . . . 0.403 ' HA ' ' HB3' ' A' ' 78' ' ' LYS . 30.6 t0 -75.23 -29.43 60.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.262 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.42 ' HB3' ' O ' ' A' ' 73' ' ' ALA . . . -63.04 -51.87 65.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.094 . . . . 0.0 109.276 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 77' ' ' ILE . . . . . 0.669 HG21 HD11 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -76.69 -36.4 26.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 109.268 -179.973 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 78' ' ' LYS . . . . . 0.538 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 21.8 tptp -65.29 -30.6 71.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 109.294 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 79' ' ' ASP . . . . . 0.406 ' O ' ' N ' ' A' ' 83' ' ' SER . 6.3 t70 -77.15 -51.89 10.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 109.297 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -59.67 -46.24 89.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 109.336 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 1.102 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.1 m-85 -60.65 -49.71 76.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 110.963 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 18.5 tt0 -69.68 -24.36 63.58 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 110.329 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.406 ' N ' ' O ' ' A' ' 79' ' ' ASP . 2.8 m -69.7 -47.65 62.44 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 110.02 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 84' ' ' TYR . . . . . 0.846 ' CD1' HG23 ' A' ' 40' ' ' ILE . 61.8 m-85 -95.49 -4.82 44.22 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 0.0 111.052 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 85' ' ' CYS . . . . . 0.46 ' N ' ' O ' ' A' ' 81' ' ' TYR . 1.4 t -50.07 139.68 13.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 108.339 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 102.64 0.83 49.63 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.464 1.103 . . . . 0.0 111.018 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -126.3 120.72 57.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.451 0.736 . . . . 0.0 109.311 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 33.5 p-10 -110.12 -2.15 17.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.292 -179.999 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 15.3 mm100 . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.28 -0.267 . . . . 0.0 110.28 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -63.66 -35.98 82.32 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.27 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 63.3 mm-40 -58.13 -31.36 67.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 110.298 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 27.4 t90 -53.88 -40.66 66.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 0.0 108.026 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.636 ' HA ' HD22 ' A' ' 57' ' ' LEU . . . -63.72 -47.5 80.84 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.556 1.16 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -50.6 -32.1 17.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.135 . . . . 0.0 110.999 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -46.45 -72.51 0.05 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 1.098 . . . . 0.0 110.296 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.655 ' HB ' HD13 ' A' ' 57' ' ' LEU . 1.0 OUTLIER -75.08 -53.64 8.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 110.425 179.926 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.821 HD11 HG21 ' A' ' 77' ' ' ILE . 3.9 tt -37.75 -64.55 0.38 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.261 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' MET . . . . . 0.606 ' HB2' HD12 ' A' ' 30' ' ' LEU . 0.2 OUTLIER -73.64 -30.59 63.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 0.0 110.988 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -66.04 -8.82 44.67 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.455 1.097 . . . . 0.0 110.982 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 27' ' ' SER . . . . . 0.827 ' CB ' HD13 ' A' ' 53' ' ' LEU . 56.1 p -63.6 -10.74 20.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 0.771 . . . . 0.0 110.024 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 97.73 5.43 57.64 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.497 1.123 . . . . 0.0 111.018 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.807 HG11 ' HB2' ' A' ' 50' ' ' ALA . 53.8 t -73.09 -46.48 50.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.516 0.774 . . . . 0.0 109.264 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.973 HD11 ' CE1' ' A' ' 81' ' ' TYR . 95.6 mt -100.52 178.2 4.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.317 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.575 ' HB3' ' HB2' ' A' ' 41' ' ' LEU . . . -125.03 131.08 53.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 8.3 ttp180 -125.5 141.23 52.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.321 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.432 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 46.5 t -89.95 136.69 32.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 108.308 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 1.1 tmm_? -57.41 -24.12 53.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.094 . . . . 0.0 110.344 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 5.1 mp -92.05 -19.52 6.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.0 109.344 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 36' ' ' HIS . . . . . 0.432 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 2.8 m-70 -120.81 104.42 9.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.628 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 3.3 m-20 -97.55 -27.73 14.28 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.276 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -89.96 5.42 46.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.296 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.417 ' HB ' ' CB ' ' A' ' 36' ' ' HIS . 39.7 t -105.35 143.59 16.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.44 1.087 . . . . 0.0 109.315 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 40' ' ' ILE . . . . . 0.831 HG23 ' CD2' ' A' ' 84' ' ' TYR . 0.0 OUTLIER -125.53 123.89 65.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 109.279 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 41' ' ' LEU . . . . . 0.575 ' HB2' ' HB3' ' A' ' 31' ' ' ALA . 4.5 mt -112.68 158.27 20.24 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 48.0 t0 -94.78 136.53 34.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.337 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 43' ' ' SER . . . . . 0.437 ' CB ' ' O ' ' A' ' 29' ' ' VAL . 3.1 t -94.97 -43.31 8.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.45 1.094 . . . . 0.0 110.021 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.31 32.51 4.88 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.521 1.138 . . . . 0.0 111.035 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 4.4 t-20 -112.65 176.53 4.98 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 0.746 . . . . 0.0 109.258 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 33.2 p-10 -55.92 104.92 0.15 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.683 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -69.63 -22.83 63.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.138 . . . . 0.0 109.312 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 48' ' ' SER . . . . . 0.535 ' HA ' ' CD2' ' A' ' 51' ' ' TYR . 25.0 t -53.38 -41.23 65.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.042 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 22.3 t -61.92 -51.45 68.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.019 179.925 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.807 ' HB2' HG11 ' A' ' 29' ' ' VAL . . . -51.87 -41.8 62.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 109.301 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.683 ' CZ ' ' HB1' ' A' ' 47' ' ' ALA . 5.3 m-30 -62.04 -46.7 88.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 111.002 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 27.0 tptp -59.23 -46.85 87.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 0.827 HD13 ' CB ' ' A' ' 27' ' ' SER . 1.0 OUTLIER -66.25 -34.19 77.44 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.302 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 54' ' ' GLY . . . . . 0.77 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -63.73 -51.85 50.52 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.481 1.113 . . . . 0.0 110.992 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 87.0 m -66.81 -34.24 77.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 0.734 . . . . 0.0 110.357 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 1.9 t80 -59.6 -52.12 66.9 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.47 1.106 . . . . 0.0 111.003 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.655 HD13 ' HB ' ' A' ' 23' ' ' THR . 9.3 tt -70.92 -49.24 47.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.467 1.104 . . . . 0.0 109.282 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 58' ' ' TYR . . . . . 0.584 ' CE1' ' CB ' ' A' ' 20' ' ' ALA . 1.8 m-85 -46.79 -41.47 15.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 111.023 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 59' ' ' GLN . . . . . 0.401 ' C ' ' O ' ' A' ' 58' ' ' TYR . 28.4 tt0 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 110.312 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.841 HD12 ' O ' ' A' ' 70' ' ' LEU . 1.2 tp . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 74.6 m -54.58 -31.82 57.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 110.394 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -59.93 -50.73 72.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 110.31 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -63.73 -51.88 62.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.28 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 74' ' ' ARG . . . . . 0.618 ' NH2' HD11 ' A' ' 70' ' ' LEU . 0.5 OUTLIER -55.83 -34.56 65.49 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.506 1.129 . . . . 0.0 110.297 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 75' ' ' ASP . . . . . 0.432 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 3.0 t70 -75.9 -29.25 58.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.148 . . . . 0.0 109.345 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -64.29 -51.96 60.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.284 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 77' ' ' ILE . . . . . 0.821 HG21 HD11 ' A' ' 24' ' ' LEU . 0.1 OUTLIER -75.15 -35.43 34.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 109.292 -179.982 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 78' ' ' LYS . . . . . 0.52 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 0.1 OUTLIER -68.99 -28.98 67.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.424 1.078 . . . . 0.0 109.344 179.962 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 79' ' ' ASP . . . . . 0.501 ' O ' ' CB ' ' A' ' 83' ' ' SER . 6.2 t0 -76.01 -49.55 17.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.149 . . . . 0.0 109.29 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -63.49 -48.17 78.72 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 0.973 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.3 m-85 -56.77 -49.04 76.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.986 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 41.1 tt0 -75.54 -23.39 56.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 110.256 -179.95 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.501 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 29.0 t -79.38 -27.46 41.88 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 0.0 110.01 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 84' ' ' TYR . . . . . 0.831 ' CD2' HG23 ' A' ' 40' ' ' ILE . 35.5 m-85 -114.03 -0.15 14.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 0.0 110.99 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 85' ' ' CYS . . . . . 0.488 ' N ' ' O ' ' A' ' 81' ' ' TYR . 29.5 p -46.33 141.46 3.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.465 1.103 . . . . 0.0 108.264 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 99.38 -32.04 7.62 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.496 1.122 . . . . 0.0 111.035 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 87' ' ' ILE . . . . . 0.428 HD12 ' HD1' ' A' ' 84' ' ' TYR . 12.5 mt -81.76 93.96 2.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.508 0.77 . . . . 0.0 109.282 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 8.2 p-10 -81.34 -36.81 29.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.303 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 73.7 m-20 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.264 -179.971 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 34.7 mt-30 . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 110.324 -0.25 . . . . 0.0 110.324 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -51.09 -40.2 57.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.518 1.137 . . . . 0.0 110.314 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 15.9 tt0 -61.86 -31.6 71.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 110.296 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 11.6 t90 -62.07 -36.6 82.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 108.013 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.708 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -70.59 -46.57 63.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 85.2 mtp -50.75 -24.54 3.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 111.021 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 4.2 tt0 -43.36 -72.9 0.05 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.317 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.938 ' CG2' HD22 ' A' ' 57' ' ' LEU . 10.1 t -74.45 -52.05 13.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 110.393 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.78 HD12 ' HA3' ' A' ' 54' ' ' GLY . 9.7 tt -38.61 -61.9 0.66 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.267 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 25' ' ' MET . . . . . 0.766 ' HB2' HD12 ' A' ' 30' ' ' LEU . 0.6 OUTLIER -71.56 -32.83 68.53 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.137 . . . . 0.0 110.958 -179.968 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.423 ' N ' ' HG2' ' A' ' 25' ' ' MET . . . -63.18 -11.31 38.62 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.553 1.158 . . . . 0.0 111.019 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 16.7 m -63.73 -9.57 15.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 0.764 . . . . 0.0 110.006 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.15 4.91 57.42 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.536 1.147 . . . . 0.0 111.022 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.997 HG21 ' HB2' ' A' ' 50' ' ' ALA . 19.0 t -73.49 -46.3 49.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.505 0.768 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.974 HD11 ' CE1' ' A' ' 81' ' ' TYR . 72.8 mt -101.62 178.27 4.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.514 ' HB3' ' CB ' ' A' ' 41' ' ' LEU . . . -125.3 139.5 53.64 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 109.265 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 4.7 ptm180 -125.01 116.41 22.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 110.297 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.567 ' SG ' HG22 ' A' ' 35' ' ' ILE . 0.5 OUTLIER -66.41 128.88 37.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 108.316 179.976 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 5.9 ptp85 -61.64 -22.79 65.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 110.347 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 35' ' ' ILE . . . . . 0.903 HG23 ' CD2' ' A' ' 36' ' ' HIS . 2.9 tt -77.77 -19.37 13.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.095 . . . . 0.0 109.293 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 36' ' ' HIS . . . . . 0.903 ' CD2' HG23 ' A' ' 35' ' ' ILE . 1.6 p80 -157.59 111.48 2.58 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.458 1.099 . . . . 0.0 109.61 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 34.2 m120 -89.0 -8.51 53.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.305 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 20.1 t70 -88.38 13.05 12.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -124.4 155.49 32.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 40' ' ' ILE . . . . . 0.699 ' CG2' ' CD1' ' A' ' 84' ' ' TYR . 0.1 OUTLIER -124.08 141.39 44.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 109.306 179.989 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 41' ' ' LEU . . . . . 0.622 HD23 ' O ' ' A' ' 88' ' ' ASP . 4.9 mp -119.99 136.31 54.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.554 1.159 . . . . 0.0 109.364 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 42' ' ' ASP . . . . . 0.491 ' O ' ' CB ' ' A' ' 88' ' ' ASP . 2.2 m-20 -87.12 105.01 16.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 39.6 t -88.51 -38.67 14.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.562 1.164 . . . . 0.0 110.018 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.18 3.18 51.3 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.537 1.148 . . . . 0.0 111.01 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 8.3 m120 -58.59 162.74 3.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 0.772 . . . . 0.0 109.277 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 46' ' ' ASP . . . . . 0.711 ' O ' HG22 ' A' ' 29' ' ' VAL . 94.8 m-20 -54.03 107.4 0.26 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.135 . . . . 0.0 109.318 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.25 -13.57 60.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 2.6 p -52.93 -50.13 64.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.969 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 19.9 m -62.83 -29.09 70.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.006 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.997 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -72.07 -39.56 68.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.111 . . . . 0.0 109.303 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.467 ' CD1' HD11 ' A' ' 77' ' ' ILE . 36.6 m-85 -70.73 -47.17 61.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.122 . . . . 0.0 111.017 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.87 -49.92 74.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 0.0 109.282 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 0.518 HD12 ' HA ' ' A' ' 24' ' ' LEU . 3.0 tm? -69.02 -34.03 74.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 54' ' ' GLY . . . . . 0.78 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -60.77 -53.76 42.6 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.445 1.091 . . . . 0.0 111.04 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.97 ' OG1' HD13 ' A' ' 70' ' ' LEU . 8.5 m -64.89 -35.75 82.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.523 0.778 . . . . 0.0 110.367 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 56' ' ' TYR . . . . . 0.4 ' O ' ' O ' ' A' ' 59' ' ' GLN . 1.2 t80 -56.55 -49.37 75.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.174 . . . . 0.0 110.975 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.938 HD22 ' CG2' ' A' ' 23' ' ' THR . 1.3 tp -74.29 -49.36 23.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.286 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 58' ' ' TYR . . . . . 0.742 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 2.8 m-85 -52.28 -33.43 41.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 111.051 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 59' ' ' GLN . . . . . 0.4 ' O ' ' O ' ' A' ' 56' ' ' TYR . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 110.28 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.97 HD13 ' OG1' ' A' ' 55' ' ' THR . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.279 -0.637 . . . . 0.0 109.279 . . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 6.5 m -59.14 -32.39 69.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.398 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 34.6 mm-40 -68.69 -50.66 49.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 110.278 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 73' ' ' ALA . . . . . 0.742 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -60.11 -47.83 84.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.559 1.162 . . . . 0.0 109.339 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 74' ' ' ARG . . . . . 0.511 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 0.0 OUTLIER -62.29 -33.4 74.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 110.335 179.983 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -71.48 -30.72 66.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.137 . . . . 0.0 109.304 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -69.14 -51.15 41.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.252 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 77' ' ' ILE . . . . . 0.616 HG21 HD11 ' A' ' 24' ' ' LEU . 0.6 OUTLIER -72.37 -29.79 32.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.332 179.979 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 78' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 23.6 ttpt -69.35 -38.27 78.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 79' ' ' ASP . . . . . 0.44 ' O ' ' N ' ' A' ' 83' ' ' SER . 10.1 t0 -75.82 -42.67 49.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -62.44 -51.15 68.66 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.525 1.141 . . . . 0.0 109.281 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 0.974 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.6 m-85 -58.19 -49.73 76.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.43 1.081 . . . . 0.0 111.013 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 8.8 tt0 -71.3 -23.99 62.05 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.47 1.106 . . . . 0.0 110.323 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.44 ' N ' ' O ' ' A' ' 79' ' ' ASP . 3.1 m -66.25 -47.75 72.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 110.012 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 84' ' ' TYR . . . . . 0.699 ' CD1' ' CG2' ' A' ' 40' ' ' ILE . 68.7 m-85 -100.95 -3.25 29.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 111.017 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 85' ' ' CYS . . . . . 0.469 ' N ' ' O ' ' A' ' 81' ' ' TYR . 0.5 OUTLIER -41.34 130.37 2.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 108.283 -179.962 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.55 -24.66 23.51 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.557 1.161 . . . . 0.0 110.997 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 87' ' ' ILE . . . . . 0.675 HD12 ' O ' ' A' ' 84' ' ' TYR . 3.7 mp -107.15 109.68 29.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.556 0.798 . . . . 0.0 109.272 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 88' ' ' ASP . . . . . 0.622 ' O ' HD23 ' A' ' 41' ' ' LEU . 9.0 p-10 -112.4 -33.08 6.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 109.272 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 26.4 m-20 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.342 179.98 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 32.0 mt-30 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.368 -0.234 . . . . 0.0 110.368 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 13.2 mm-40 -65.02 -48.36 74.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.533 1.146 . . . . 0.0 110.284 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 3.4 tt0 -69.2 -38.98 78.91 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.15 . . . . 0.0 110.287 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 58.8 t90 -57.34 -33.81 68.14 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.453 ' HB1' ' CE1' ' A' ' 58' ' ' TYR . . . -67.56 -36.64 81.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.286 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 21' ' ' MET . . . . . 0.471 ' HG3' ' CB ' ' A' ' 25' ' ' MET . 2.4 tpp -58.1 -14.75 7.41 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.546 1.154 . . . . 0.0 111.027 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.464 ' C ' ' O ' ' A' ' 21' ' ' MET . 17.6 tt0 -33.86 -84.99 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 110.314 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.497 ' HB ' HD13 ' A' ' 57' ' ' LEU . 2.0 m -62.98 -54.35 39.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 110.451 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.798 HD12 ' CA ' ' A' ' 54' ' ' GLY . 8.7 tt -34.51 -73.1 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 109.318 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 25' ' ' MET . . . . . 0.497 ' HE3' HD12 ' A' ' 30' ' ' LEU . 23.5 ttm -64.73 -33.98 77.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 110.996 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -57.64 -16.33 22.4 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.544 1.153 . . . . 0.0 111.031 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 22.4 m -63.24 -12.55 29.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 0.783 . . . . 0.0 110.063 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 96.86 19.91 25.46 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.527 1.142 . . . . 0.0 110.964 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 1.039 HG21 ' HB2' ' A' ' 50' ' ' ALA . 7.2 t -73.27 -46.87 48.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.538 0.787 . . . . 0.0 109.238 -179.939 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.805 HD11 ' CE1' ' A' ' 81' ' ' TYR . 26.5 mt -112.11 178.54 4.27 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.0 109.294 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.766 ' HB2' ' OG ' ' A' ' 43' ' ' SER . . . -120.08 130.85 54.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 109.291 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 8.9 ptt-85 -125.78 155.77 40.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 110.289 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.847 ' SG ' HG22 ' A' ' 35' ' ' ILE . 18.1 t -90.02 138.44 31.5 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 0.0 108.277 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 2.8 mmm180 -61.75 -26.0 67.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.144 . . . . 0.0 110.296 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 35' ' ' ILE . . . . . 0.847 HG22 ' SG ' ' A' ' 33' ' ' CYS . 1.5 tp -91.54 -19.07 7.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 109.252 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 36' ' ' HIS . . . . . 0.678 ' CD2' HG23 ' A' ' 35' ' ' ILE . 6.7 m80 -119.3 104.25 10.22 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.598 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -97.72 -12.97 21.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.262 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.9 p30 -104.27 17.52 23.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.466 ' CG1' ' HB2' ' A' ' 36' ' ' HIS . 0.3 OUTLIER -118.88 146.47 23.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 109.268 179.973 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 40' ' ' ILE . . . . . 0.575 HG21 ' CD2' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -125.92 130.16 72.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.526 1.141 . . . . 0.0 109.265 -179.981 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 41' ' ' LEU . . . . . 0.68 HD13 ' HA ' ' A' ' 89' ' ' ASP . 4.6 mt -118.67 147.64 43.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.519 1.137 . . . . 0.0 109.279 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 42' ' ' ASP . . . . . 0.455 ' HA ' ' CD2' ' A' ' 30' ' ' LEU . 3.2 p30 -89.93 119.69 30.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.279 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 43' ' ' SER . . . . . 0.766 ' OG ' ' HB2' ' A' ' 31' ' ' ALA . 8.4 m -97.7 -45.33 6.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 110.014 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.23 30.44 5.67 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.502 1.126 . . . . 0.0 111.014 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 30.9 m120 -91.39 172.09 8.76 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 0.77 . . . . 0.0 109.348 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.26 102.31 0.38 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.283 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -66.24 -17.11 64.54 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.479 1.112 . . . . 0.0 109.265 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 8.0 t -52.78 -31.99 41.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.025 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 7.4 t -73.07 -34.17 66.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 110.023 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 1.039 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -71.55 -38.47 71.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.463 1.102 . . . . 0.0 109.339 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 1.118 ' CD1' HD11 ' A' ' 77' ' ' ILE . 57.0 m-85 -72.06 -47.2 53.29 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 0.0 110.968 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 52' ' ' LYS . . . . . 0.469 ' CG ' ' N ' ' A' ' 53' ' ' LEU . 5.7 ptmm? -64.42 -50.02 69.25 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 0.518 HD12 ' HA ' ' A' ' 24' ' ' LEU . 2.8 tm? -70.92 -32.28 69.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 54' ' ' GLY . . . . . 0.798 ' CA ' HD12 ' A' ' 24' ' ' LEU . . . -63.32 -50.22 64.38 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.495 1.122 . . . . 0.0 110.99 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.664 ' OG1' HD13 ' A' ' 70' ' ' LEU . 1.0 OUTLIER -67.28 -37.87 84.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 0.775 . . . . 0.0 110.415 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 55.5 t80 -56.74 -50.15 73.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.986 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.593 HD23 ' C ' ' A' ' 57' ' ' LEU . 3.1 tt -72.3 -49.24 36.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.283 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 58' ' ' TYR . . . . . 0.546 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 2.3 m-85 -50.37 -29.63 10.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 110.995 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 59' ' ' GLN . . . . . 0.426 ' NE2' ' O ' ' A' ' 55' ' ' THR . 2.7 mp0 . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.518 1.136 . . . . 0.0 110.339 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.664 HD13 ' OG1' ' A' ' 55' ' ' THR . 1.3 tp . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 71' ' ' THR . . . . . 0.49 ' O ' ' CB ' ' A' ' 75' ' ' ASP . 13.2 t -58.26 -31.6 67.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.555 1.159 . . . . 0.0 110.393 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.8 tp10 -68.46 -41.31 80.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 110.313 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 73' ' ' ALA . . . . . 0.424 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -69.75 -51.72 31.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 74' ' ' ARG . . . . . 0.567 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 0.0 OUTLIER -63.59 -29.68 70.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 110.298 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 75' ' ' ASP . . . . . 0.49 ' CB ' ' O ' ' A' ' 71' ' ' THR . 3.5 t70 -76.2 -33.0 59.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.341 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -67.29 -51.39 53.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 109.286 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 77' ' ' ILE . . . . . 1.118 HD11 ' CD1' ' A' ' 51' ' ' TYR . 29.8 pt -70.54 -30.36 42.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 0.0 109.308 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 78' ' ' LYS . . . . . 0.502 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 7.4 ttpt -69.74 -33.3 72.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 109.279 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 79' ' ' ASP . . . . . 0.433 ' O ' ' N ' ' A' ' 83' ' ' SER . 16.2 t0 -72.3 -51.34 21.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.293 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -61.15 -51.29 69.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.128 . . . . 0.0 109.306 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 0.805 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.4 m-30 -52.51 -49.58 64.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 111.041 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -74.24 -24.15 59.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.285 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.433 ' N ' ' O ' ' A' ' 79' ' ' ASP . 46.8 t -78.55 -24.96 45.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 0.0 110.003 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 84' ' ' TYR . . . . . 0.575 ' CD2' HG21 ' A' ' 40' ' ' ILE . 38.2 m-85 -111.44 -7.39 14.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 111.037 179.934 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 85' ' ' CYS . . . . . 0.462 ' N ' ' O ' ' A' ' 81' ' ' TYR . 15.6 t -49.34 140.15 10.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 108.29 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 106.81 2.48 36.85 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.468 1.105 . . . . 0.0 111.002 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 11.9 mt -120.87 104.33 15.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.505 0.768 . . . . 0.0 109.318 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 9.1 m-20 -79.18 -39.19 33.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.303 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 89' ' ' ASP . . . . . 0.68 ' HA ' HD13 ' A' ' 41' ' ' LEU . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.285 179.936 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 35.6 mt-30 . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 110.255 -0.276 . . . . 0.0 110.255 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.665 ' OE2' ' HB1' ' A' ' 76' ' ' ALA . 8.2 tt0 -51.13 -41.7 60.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.257 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 51.0 mt-30 -57.9 -32.02 67.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 110.305 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 37.1 t90 -64.83 -37.94 89.29 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 107.972 -1.121 . . . . 0.0 107.972 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.473 ' HB1' ' CE1' ' A' ' 58' ' ' TYR . . . -63.03 -42.31 99.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 109.358 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 81.3 mtp -50.71 -21.03 1.42 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.105 . . . . 0.0 111.01 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 10.6 tt0 -41.52 -83.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.09 . . . . 0.0 110.318 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.465 ' CG2' ' HG ' ' A' ' 57' ' ' LEU . 5.8 t -65.8 -49.89 66.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 110.374 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.716 HD12 ' CA ' ' A' ' 54' ' ' GLY . 9.5 tt -38.43 -68.38 0.16 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 109.294 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' MET . . . . . 0.468 ' CE ' ' HB ' ' A' ' 40' ' ' ILE . 0.9 OUTLIER -73.57 -24.05 60.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 111.048 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -70.85 -8.25 63.61 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.539 1.15 . . . . 0.0 111.017 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 17.2 t -63.38 -9.36 11.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 0.768 . . . . 0.0 110.006 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.06 6.98 56.69 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.562 1.164 . . . . 0.0 110.99 179.937 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 1.089 HG21 ' HB2' ' A' ' 50' ' ' ALA . 21.7 t -73.31 -46.05 50.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.493 0.761 . . . . 0.0 109.283 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.891 HD11 ' CE1' ' A' ' 81' ' ' TYR . 21.6 mt -102.3 178.18 4.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -123.92 138.32 54.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.135 . . . . 0.0 109.326 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.8 mpp_? -125.07 155.58 39.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 110.259 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 39.3 t -86.04 135.98 33.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 108.319 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 16.9 tpt85 -57.49 -19.43 24.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.093 . . . . 0.0 110.304 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 2.5 mm -100.52 -19.52 5.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 109.286 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 36' ' ' HIS . . . . . 0.47 ' HB3' ' CG2' ' A' ' 39' ' ' VAL . 4.2 m-70 -117.36 104.21 10.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.598 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 4.7 m-80 -98.13 -8.38 27.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.258 -179.942 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 18.6 p-10 -106.15 -15.12 14.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.47 ' CG2' ' HB3' ' A' ' 36' ' ' HIS . 76.4 t -86.46 155.47 3.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 109.306 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 40' ' ' ILE . . . . . 0.748 HG23 ' CG ' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -123.61 140.06 48.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.105 . . . . 0.0 109.299 179.964 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 1.1 mt -132.39 146.65 52.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -73.95 126.0 29.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 109.287 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 1.2 t -103.27 -52.43 3.02 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.457 1.098 . . . . 0.0 110.025 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 98.06 36.55 4.67 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.49 1.119 . . . . 0.0 111.048 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 3.8 m120 -105.02 169.96 8.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 0.792 . . . . 0.0 109.28 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 46' ' ' ASP . . . . . 0.628 ' O ' HG22 ' A' ' 29' ' ' VAL . 27.4 t0 -53.44 101.17 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.454 1.096 . . . . 0.0 109.255 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.546 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -73.44 -11.42 60.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.296 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 22.4 t -58.58 -41.26 85.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 109.973 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 63.8 m -73.8 -25.35 60.07 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.538 1.149 . . . . 0.0 110.018 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 1.089 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -72.09 -50.33 29.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 0.0 109.29 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.604 ' O ' HG23 ' A' ' 55' ' ' THR . 21.9 m-85 -65.01 -41.82 94.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 111.028 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 52' ' ' LYS . . . . . 0.47 ' CG ' ' N ' ' A' ' 53' ' ' LEU . 7.0 ptmt -63.64 -49.77 71.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 109.299 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 0.498 HD22 ' O ' ' A' ' 53' ' ' LEU . 2.2 tm? -68.04 -29.47 68.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.308 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 54' ' ' GLY . . . . . 0.716 ' CA ' HD12 ' A' ' 24' ' ' LEU . . . -68.42 -47.1 59.63 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.504 1.127 . . . . 0.0 111.002 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.604 HG23 ' O ' ' A' ' 51' ' ' TYR . 23.3 p -64.48 -42.98 95.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 0.749 . . . . 0.0 110.426 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 12.1 m-30 -62.0 -42.07 98.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 110.957 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.835 HD22 ' O ' ' A' ' 57' ' ' LEU . 0.0 OUTLIER -76.09 -30.27 58.24 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 58' ' ' TYR . . . . . 0.739 ' N ' HD13 ' A' ' 57' ' ' LEU . 2.8 m-85 -76.13 -28.63 57.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 111.026 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 49.2 mt-30 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 110.285 179.989 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.347 -0.612 . . . . 0.0 109.347 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 4.7 t -57.46 -34.14 68.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 110.413 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 22.5 tt0 -70.01 -36.98 75.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 110.298 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -69.74 -51.5 33.64 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 109.305 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 74' ' ' ARG . . . . . 0.479 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 8.7 ptp180 -63.7 -28.58 69.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 4.4 t70 -75.93 -35.05 59.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 0.0 109.248 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.665 ' HB1' ' OE2' ' A' ' 17' ' ' GLU . . . -67.55 -44.16 78.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 77' ' ' ILE . . . . . 0.689 ' CG2' ' CE1' ' A' ' 81' ' ' TYR . 3.6 mt -75.62 -36.89 35.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.3 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 78' ' ' LYS . . . . . 0.479 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 20.3 tptt -70.86 -28.97 64.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 109.275 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 79' ' ' ASP . . . . . 0.497 ' O ' ' CB ' ' A' ' 83' ' ' SER . 0.1 OUTLIER -74.41 -47.74 32.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -66.15 -41.35 90.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.134 . . . . 0.0 109.286 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 0.891 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.6 m-30 -61.64 -52.92 62.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 111.018 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 15.0 tm-20 -72.23 -25.77 61.77 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 1.119 . . . . 0.0 110.311 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 9.3 t -67.17 -39.05 86.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.145 . . . . 0.0 110.007 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 84' ' ' TYR . . . . . 0.748 ' CG ' HG23 ' A' ' 40' ' ' ILE . 23.0 m-85 -102.71 -10.64 19.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 110.99 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 85' ' ' CYS . . . . . 0.452 ' N ' ' O ' ' A' ' 81' ' ' TYR . 1.5 t -43.83 140.43 1.94 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 108.295 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 105.33 -31.0 8.97 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.529 1.143 . . . . 0.0 111.0 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 5.2 mp -99.3 100.91 11.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.455 0.738 . . . . 0.0 109.309 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 51.2 p-10 -116.67 -1.64 12.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 0.0 109.345 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 12.8 t70 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 109.299 -179.996 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 34.6 mt-30 . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 110.321 -0.251 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -53.11 -35.23 59.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.138 . . . . 0.0 110.266 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 12.5 tt0 -56.88 -31.42 64.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 1.098 . . . . 0.0 110.297 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 11.1 t90 -55.43 -45.84 76.75 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.003 -1.11 . . . . 0.0 108.003 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 1.014 ' HB1' HD22 ' A' ' 57' ' ' LEU . . . -61.55 -33.93 74.69 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.533 1.145 . . . . 0.0 109.314 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 21' ' ' MET . . . . . 0.529 ' HG2' HD22 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -59.88 -22.6 62.56 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.519 1.137 . . . . 0.0 110.972 -179.964 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.457 ' CG ' ' N ' ' A' ' 23' ' ' THR . 6.3 pt20 -52.95 -44.43 67.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.306 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.58 ' CG2' HD11 ' A' ' 53' ' ' LEU . 2.8 m -76.42 -64.45 1.1 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.12 . . . . 0.0 110.437 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.878 HD11 HG21 ' A' ' 77' ' ' ILE . 0.0 OUTLIER -37.11 -53.72 1.0 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 25' ' ' MET . . . . . 0.784 ' HB2' HD12 ' A' ' 30' ' ' LEU . 1.5 ptm -73.55 -34.51 65.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 111.005 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 23' ' ' THR . . . -66.3 -8.75 46.14 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.533 1.146 . . . . 0.0 110.998 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 50.7 m -63.4 -8.78 9.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 0.743 . . . . 0.0 109.992 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.71 3.79 57.13 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.542 1.151 . . . . 0.0 110.969 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.821 ' CG2' ' HB2' ' A' ' 50' ' ' ALA . 47.2 t -73.65 -46.53 47.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 0.759 . . . . 0.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 1.032 HD21 ' CZ ' ' A' ' 81' ' ' TYR . 86.2 mt -100.64 178.03 4.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.436 1.085 . . . . 0.0 109.278 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.65 ' HB3' ' HB2' ' A' ' 41' ' ' LEU . . . -124.98 131.22 53.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.323 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 10.3 ptm180 -125.45 153.12 43.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.281 -179.933 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.468 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 4.4 t -90.03 137.0 32.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 108.27 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 13.2 mmt85 -65.18 -10.87 34.8 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 110.301 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 35' ' ' ILE . . . . . 0.414 ' O ' HG22 ' A' ' 35' ' ' ILE . 67.3 mt -107.3 -3.57 10.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.553 1.158 . . . . 0.0 109.279 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 36' ' ' HIS . . . . . 0.468 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 3.4 m-70 -144.32 115.14 7.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.59 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 19.0 t-20 -97.26 -8.39 29.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 12.0 p-10 -97.22 -8.38 30.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 109.299 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -84.98 133.17 29.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.44 1.088 . . . . 0.0 109.341 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 40' ' ' ILE . . . . . 0.782 HD13 ' HB1' ' A' ' 80' ' ' ALA . 1.4 tt -126.13 119.24 53.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.272 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 41' ' ' LEU . . . . . 0.65 ' HB2' ' HB3' ' A' ' 31' ' ' ALA . 2.0 mt -112.24 154.37 25.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.52 1.138 . . . . 0.0 109.33 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 15.3 t0 -96.51 137.15 36.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 0.0 109.32 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 18.7 m -107.4 -39.72 5.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 110.046 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.58 -10.08 55.96 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.526 1.141 . . . . 0.0 111.015 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 5.8 m120 -62.69 168.37 3.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 0.745 . . . . 0.0 109.284 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 52.3 t0 -49.05 102.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.61 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -76.61 -11.13 59.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.094 . . . . 0.0 109.315 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 2.1 t -63.09 -39.25 94.15 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 110.008 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 19.8 m -61.01 -54.99 38.12 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.556 1.16 . . . . 0.0 110.019 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.821 ' HB2' ' CG2' ' A' ' 29' ' ' VAL . . . -58.26 -51.16 70.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.807 ' CD1' HD12 ' A' ' 77' ' ' ILE . 13.7 m-30 -52.73 -34.81 54.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 110.978 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -67.21 -48.93 66.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 0.788 HD12 ' N ' ' A' ' 24' ' ' LEU . 3.0 tm? -58.34 -49.1 78.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.32 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 54' ' ' GLY . . . . . 0.511 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -65.58 -35.57 91.35 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.513 1.133 . . . . 0.0 110.982 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.489 ' HA ' HD21 ' A' ' 70' ' ' LEU . 1.2 m -57.19 -51.11 70.66 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.567 0.804 . . . . 0.0 110.405 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 10.1 t80 -73.02 -31.75 64.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 111.035 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 1.014 HD22 ' HB1' ' A' ' 20' ' ' ALA . 5.2 tt -73.03 -25.94 61.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 109.357 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 58' ' ' TYR . . . . . 0.643 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 6.4 m-85 -88.72 -31.74 18.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 111.039 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 4.7 pt20 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 110.317 179.966 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.562 HD13 ' HG3' ' A' ' 74' ' ' ARG . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 3.8 m -53.52 -42.03 66.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.428 179.939 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 15.1 tm-20 -55.81 -50.62 70.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.107 . . . . 0.0 110.339 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 73' ' ' ALA . . . . . 0.643 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -57.96 -51.9 67.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.352 179.938 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 74' ' ' ARG . . . . . 0.562 ' HG3' HD13 ' A' ' 70' ' ' LEU . 29.6 mtp180 -52.93 -32.8 47.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.158 . . . . 0.0 110.286 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 75' ' ' ASP . . . . . 0.499 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 0.0 OUTLIER -75.93 -32.18 59.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.282 179.986 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -65.69 -51.12 61.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 77' ' ' ILE . . . . . 0.878 HG21 HD11 ' A' ' 24' ' ' LEU . 1.7 pt -71.42 -44.14 72.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.135 . . . . 0.0 109.291 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 78' ' ' LYS . . . . . 0.497 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 34.6 tttp -62.48 -32.51 73.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 79' ' ' ASP . . . . . 0.501 ' O ' ' CB ' ' A' ' 83' ' ' SER . 9.7 t70 -75.49 -38.59 59.4 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 80' ' ' ALA . . . . . 0.782 ' HB1' HD13 ' A' ' 40' ' ' ILE . . . -64.28 -50.23 68.69 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 109.261 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 1.032 ' CZ ' HD21 ' A' ' 30' ' ' LEU . 5.3 m-85 -61.38 -45.52 94.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 110.995 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 82' ' ' GLU . . . . . 0.426 ' CG ' ' O ' ' A' ' 78' ' ' LYS . 7.1 mm-40 -74.03 -24.21 59.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 110.276 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.501 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 5.6 t -73.38 -47.67 40.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.016 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 84' ' ' TYR . . . . . 0.772 ' CE2' HG23 ' A' ' 40' ' ' ILE . 79.8 m-85 -99.43 3.33 45.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 111.018 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 85' ' ' CYS . . . . . 0.489 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -51.71 137.68 24.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 108.299 179.989 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 102.57 -0.91 49.37 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.511 1.132 . . . . 0.0 111.034 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 87' ' ' ILE . . . . . 0.533 HD11 ' HB3' ' A' ' 84' ' ' TYR . 0.5 OUTLIER -124.58 117.39 50.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.491 0.759 . . . . 0.0 109.244 179.987 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 5.6 t70 -113.35 -0.93 14.37 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 10.0 p30 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 179.998 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 97.8 mm-40 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.312 -0.255 . . . . 0.0 110.312 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 31.3 tt0 -56.88 -46.56 81.77 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.101 . . . . 0.0 110.324 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -59.95 -37.73 80.41 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.489 1.118 . . . . 0.0 110.32 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 26.1 t90 -62.73 -33.02 74.28 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.559 1.162 . . . . 0.0 107.983 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.494 ' HA ' ' CD2' ' A' ' 57' ' ' LEU . . . -74.99 -43.3 54.73 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.53 1.144 . . . . 0.0 109.267 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 21' ' ' MET . . . . . 0.487 ' CE ' HD12 ' A' ' 40' ' ' ILE . 22.9 mtp -53.36 -19.08 3.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 111.01 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 31.5 mt-30 -51.7 -82.76 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 1.139 . . . . 0.0 110.288 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.588 ' HB ' HD11 ' A' ' 53' ' ' LEU . 7.9 m -55.52 -52.53 63.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 110.377 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.785 HD21 ' CG2' ' A' ' 77' ' ' ILE . 0.8 OUTLIER -40.06 -50.45 2.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.556 1.16 . . . . 0.0 109.293 -179.956 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 25' ' ' MET . . . . . 0.401 ' CE ' HD13 ' A' ' 30' ' ' LEU . 10.4 ttm -70.55 -34.89 72.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 110.982 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.447 ' N ' ' O ' ' A' ' 23' ' ' THR . . . -71.97 -9.0 70.33 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.498 1.124 . . . . 0.0 111.015 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 41.9 t -63.16 -18.67 63.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 0.757 . . . . 0.0 109.99 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 95.87 5.28 59.89 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.434 1.084 . . . . 0.0 111.029 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 1.041 HG21 ' HB2' ' A' ' 50' ' ' ALA . 43.6 t -73.14 -46.57 50.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.444 0.732 . . . . 0.0 109.285 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.629 HD11 ' CE1' ' A' ' 81' ' ' TYR . 25.0 mt -100.11 177.72 5.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.292 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -123.88 135.63 53.84 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 0.0 109.307 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.42 ' NE ' ' HA ' ' A' ' 37' ' ' ASN . 17.2 ttp180 -122.67 150.78 42.23 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.522 1.139 . . . . 0.0 110.319 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.594 ' CB ' ' CD2' ' A' ' 36' ' ' HIS . 16.4 m -83.72 131.68 34.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 108.323 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 34' ' ' ARG . . . . . 0.456 ' CD ' HG12 ' A' ' 35' ' ' ILE . 0.1 OUTLIER -61.02 -14.71 25.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.112 . . . . 0.0 110.275 -179.977 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 35' ' ' ILE . . . . . 0.456 HG12 ' CD ' ' A' ' 34' ' ' ARG . 2.4 mm -101.73 -11.67 8.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 109.277 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 36' ' ' HIS . . . . . 0.594 ' CD2' ' CB ' ' A' ' 33' ' ' CYS . 0.4 OUTLIER -133.9 108.09 8.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.624 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 37' ' ' ASN . . . . . 0.42 ' HA ' ' NE ' ' A' ' 32' ' ' ARG . 3.8 m120 -95.88 -8.44 34.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 109.312 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 72.6 m-20 -108.18 24.86 12.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 179.938 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -120.54 152.13 23.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.508 1.13 . . . . 0.0 109.258 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 40' ' ' ILE . . . . . 0.599 ' CG2' ' CE2' ' A' ' 84' ' ' TYR . 0.9 OUTLIER -123.91 120.21 59.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.562 1.164 . . . . 0.0 109.3 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 41' ' ' LEU . . . . . 0.513 ' O ' HD22 ' A' ' 30' ' ' LEU . 0.5 OUTLIER -120.68 154.03 36.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 109.322 179.97 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 7.6 t70 -85.39 130.34 34.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.339 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 5.2 t -106.41 -53.44 2.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.992 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 101.38 36.49 3.81 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.479 1.112 . . . . 0.0 110.997 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 13.0 m-20 -101.38 177.42 4.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 0.768 . . . . 0.0 109.312 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 39.7 m-20 -48.98 104.87 0.07 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 109.299 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.828 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -76.36 -21.49 56.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.276 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 52.6 m -59.09 -38.85 80.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.45 1.094 . . . . 0.0 110.001 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 9.7 t -64.51 -43.24 94.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 110.011 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 1.041 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -61.06 -50.26 74.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.578 1.174 . . . . 0.0 109.3 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.828 ' CZ ' ' HB1' ' A' ' 47' ' ' ALA . 5.7 m-30 -53.69 -47.28 70.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 110.988 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 33.9 mttm -60.23 -49.29 78.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 1.129 . . . . 0.0 109.303 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 0.776 HD12 ' HA ' ' A' ' 24' ' ' LEU . 1.6 tm? -59.09 -28.19 66.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 109.245 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 54' ' ' GLY . . . . . 0.595 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -73.56 -44.45 32.87 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.511 1.132 . . . . 0.0 111.021 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -64.33 -33.69 76.43 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 0.766 . . . . 0.0 110.379 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 3.7 t80 -71.7 -52.2 19.01 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.441 1.088 . . . . 0.0 111.004 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.494 ' CD2' ' HA ' ' A' ' 20' ' ' ALA . 6.0 tp -61.17 -49.35 77.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.275 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 58' ' ' TYR . . . . . 0.595 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 9.2 m-85 -60.61 -49.23 78.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.452 1.095 . . . . 0.0 111.028 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 66.1 mm-40 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.275 179.994 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.675 HD12 ' O ' ' A' ' 70' ' ' LEU . 6.2 tp . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 6.3 m -62.71 -33.1 74.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 110.377 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 93.1 mt-10 -65.11 -51.28 62.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.294 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 73' ' ' ALA . . . . . 0.576 ' O ' HD13 ' A' ' 77' ' ' ILE . . . -63.14 -52.99 60.26 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.497 1.123 . . . . 0.0 109.303 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 74' ' ' ARG . . . . . 0.497 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 8.6 ptt180 -54.73 -32.2 59.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 110.275 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 70.9 m-20 -76.3 -30.05 57.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 109.267 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.42 -53.63 33.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.269 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 77' ' ' ILE . . . . . 0.785 ' CG2' HD21 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -70.88 -31.56 45.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.12 . . . . 0.0 109.321 179.956 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 78' ' ' LYS . . . . . 0.497 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 9.2 tppt? -67.04 -34.29 77.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 1.084 . . . . 0.0 109.291 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 79' ' ' ASP . . . . . 0.415 ' O ' ' N ' ' A' ' 83' ' ' SER . 1.3 t70 -75.55 -50.11 16.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.264 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -58.53 -48.97 79.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.125 . . . . 0.0 109.313 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 0.631 ' CD1' ' O ' ' A' ' 77' ' ' ILE . 3.4 m-85 -57.7 -49.46 76.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 0.0 111.01 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 14.9 tt0 -70.25 -24.0 62.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 110.301 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.415 ' N ' ' O ' ' A' ' 79' ' ' ASP . 47.7 t -72.37 -47.71 47.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.993 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 84' ' ' TYR . . . . . 0.637 ' O ' HD12 ' A' ' 87' ' ' ILE . 64.5 m-85 -95.65 -1.68 49.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 111.004 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 85' ' ' CYS . . . . . 0.455 ' N ' ' O ' ' A' ' 81' ' ' TYR . 0.1 OUTLIER -44.74 123.65 3.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.105 . . . . 0.0 108.339 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 106.38 -9.59 42.05 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.461 1.101 . . . . 0.0 111.03 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 87' ' ' ILE . . . . . 0.637 HD12 ' O ' ' A' ' 84' ' ' TYR . 4.5 mp -115.81 99.0 7.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.504 0.767 . . . . 0.0 109.31 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -110.76 -28.23 8.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.108 . . . . 0.0 109.309 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 3.1 p30 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.445 1.091 . . . . 0.0 109.326 179.984 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 10.6 mt-30 . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.229 -0.285 . . . . 0.0 110.229 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.408 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 3.9 tp10 -52.19 -39.93 60.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 110.284 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 5.5 tp-100 -58.96 -34.05 71.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.425 1.078 . . . . 0.0 110.307 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 5.0 t90 -62.23 -32.69 73.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.559 1.162 . . . . 0.0 108.015 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.58 ' O ' HD13 ' A' ' 57' ' ' LEU . . . -70.61 -46.87 62.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 109.297 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 21' ' ' MET . . . . . 0.448 ' CE ' HD12 ' A' ' 40' ' ' ILE . 0.0 OUTLIER -60.25 -20.43 58.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 111.008 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -46.02 -72.77 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.326 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.722 ' HB ' HD12 ' A' ' 57' ' ' LEU . 87.3 m -68.57 -52.83 27.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.563 1.165 . . . . 0.0 110.422 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.958 HD12 ' HA3' ' A' ' 54' ' ' GLY . 0.8 OUTLIER -36.28 -62.97 0.42 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.451 1.094 . . . . 0.0 109.337 179.96 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 25' ' ' MET . . . . . 0.9 ' N ' HD23 ' A' ' 24' ' ' LEU . 1.6 ptm -70.15 -29.69 66.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 0.0 110.977 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.418 ' N ' ' O ' ' A' ' 23' ' ' THR . . . -65.07 -12.9 56.53 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.542 1.151 . . . . 0.0 110.959 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 93.6 p -63.93 -9.58 16.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 0.776 . . . . 0.0 110.009 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.06 12.75 45.1 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.508 1.13 . . . . 0.0 110.982 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.848 HG21 ' H ' ' A' ' 50' ' ' ALA . 2.1 t -73.53 -46.35 48.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.465 0.744 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.613 HD13 ' HE3' ' A' ' 25' ' ' MET . 6.1 mt -99.1 178.12 5.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -113.24 131.35 55.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.14 . . . . 0.0 109.326 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 34.7 mtm-85 -125.24 148.87 48.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 110.32 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.585 ' CB ' ' CE1' ' A' ' 36' ' ' HIS . 0.7 OUTLIER -90.13 137.95 31.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 108.305 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 34' ' ' ARG . . . . . 0.403 ' NE ' ' HA ' ' A' ' 34' ' ' ARG . 5.9 mmm180 -73.79 -3.56 29.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.098 . . . . 0.0 110.27 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 2.1 mt -99.29 -19.6 5.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.313 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 36' ' ' HIS . . . . . 0.585 ' CE1' ' CB ' ' A' ' 33' ' ' CYS . 2.4 p80 -156.01 117.16 3.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 0.0 109.619 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 37' ' ' ASN . . . . . 0.527 ' O ' ' ND2' ' A' ' 37' ' ' ASN . 0.2 OUTLIER -94.15 -8.53 39.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 109.24 -179.954 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 4.2 p30 -85.38 8.57 18.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 109.331 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.485 ' CG1' ' CD1' ' A' ' 41' ' ' LEU . 0.9 OUTLIER -117.55 145.51 23.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.439 1.087 . . . . 0.0 109.276 -179.976 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 40' ' ' ILE . . . . . 0.647 ' CG2' ' CE2' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -122.22 126.72 74.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.285 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 41' ' ' LEU . . . . . 0.485 ' CD1' ' CG1' ' A' ' 39' ' ' VAL . 3.8 mp -120.08 137.41 54.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 0.0 109.305 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 42' ' ' ASP . . . . . 0.461 ' N ' ' O ' ' A' ' 87' ' ' ILE . 0.5 OUTLIER -68.8 122.35 18.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.098 . . . . 0.0 109.31 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 4.4 t -95.47 -54.25 3.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.947 -179.919 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 99.54 29.33 7.07 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.51 1.131 . . . . 0.0 111.019 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 2.6 t-20 -100.31 176.0 5.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 0.754 . . . . 0.0 109.353 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 46' ' ' ASP . . . . . 0.704 ' O ' HG22 ' A' ' 29' ' ' VAL . 8.8 m-20 -56.17 107.95 0.42 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.528 ' O ' ' CD1' ' A' ' 51' ' ' TYR . . . -76.42 -11.01 59.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.277 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 26.4 t -52.43 -33.72 45.28 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 110.021 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 49' ' ' SER . . . . . 0.466 ' HB3' ' CG2' ' A' ' 29' ' ' VAL . 0.6 OUTLIER -64.88 -48.74 73.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.981 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.848 ' H ' HG21 ' A' ' 29' ' ' VAL . . . -68.69 -29.21 67.61 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 109.279 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.528 ' CD1' ' O ' ' A' ' 47' ' ' ALA . 3.3 m-85 -67.49 -42.93 82.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.434 1.084 . . . . 0.0 110.964 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 52' ' ' LYS . . . . . 0.445 ' O ' HG22 ' A' ' 55' ' ' THR . 18.6 tttt -74.93 -49.8 18.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 109.33 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 0.779 HD12 ' HA ' ' A' ' 24' ' ' LEU . 2.4 tm? -67.19 -27.92 67.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.244 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 54' ' ' GLY . . . . . 0.958 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -72.02 -55.12 7.4 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.478 1.112 . . . . 0.0 111.014 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.644 ' HB ' HD13 ' A' ' 70' ' ' LEU . 9.8 t -58.15 -38.5 76.72 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 0.746 . . . . 0.0 110.412 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 56' ' ' TYR . . . . . 0.44 ' CE2' ' HG2' ' A' ' 52' ' ' LYS . 1.8 m-85 -67.69 -43.48 80.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.153 . . . . 0.0 111.016 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.828 HD23 ' O ' ' A' ' 57' ' ' LEU . 3.5 tt -73.46 -24.9 60.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.46 1.1 . . . . 0.0 109.31 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 58' ' ' TYR . . . . . 0.576 ' CD2' ' CB ' ' A' ' 73' ' ' ALA . 4.5 m-85 -85.81 -27.52 25.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.972 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 65.5 mm-40 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 110.326 -179.991 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.644 HD13 ' HB ' ' A' ' 55' ' ' THR . 4.3 tp . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 28.4 m -51.85 -31.83 29.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 110.42 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -60.63 -50.59 72.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.108 . . . . 0.0 110.314 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 73' ' ' ALA . . . . . 0.576 ' CB ' ' CD2' ' A' ' 58' ' ' TYR . . . -64.24 -51.57 63.0 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 109.314 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 74' ' ' ARG . . . . . 0.503 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 37.2 mtm180 -59.95 -29.02 68.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.543 1.152 . . . . 0.0 110.292 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 29.6 t70 -76.1 -33.1 59.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.261 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -65.92 -50.88 62.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 109.267 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 77' ' ' ILE . . . . . 0.639 HG21 HD11 ' A' ' 24' ' ' LEU . 2.5 pt -71.21 -40.86 74.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.238 -179.934 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 78' ' ' LYS . . . . . 0.503 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 51.1 tttt -56.48 -49.14 75.55 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 109.287 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 79' ' ' ASP . . . . . . . . . . . . . 74.1 m-20 -68.35 -33.6 74.58 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -60.93 -46.38 90.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 0.534 ' CZ ' ' CD2' ' A' ' 30' ' ' LEU . 2.8 m-85 -70.22 -39.11 75.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 111.025 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 26.2 mt-10 -66.49 -30.55 70.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 110.318 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 4.1 m -81.22 -47.53 13.28 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.981 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 84' ' ' TYR . . . . . 0.647 ' CE2' ' CG2' ' A' ' 40' ' ' ILE . 39.7 m-85 -93.61 16.7 13.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 111.005 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 85' ' ' CYS . . . . . 0.521 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -67.59 130.91 44.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.151 . . . . 0.0 108.297 179.978 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.86 -32.08 7.41 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.554 1.159 . . . . 0.0 110.984 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 87' ' ' ILE . . . . . 0.461 ' O ' ' N ' ' A' ' 42' ' ' ASP . 23.9 pt -95.93 100.7 11.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.498 0.763 . . . . 0.0 109.353 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 48.8 p30 -110.48 -21.36 12.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 10.4 t70 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.12 . . . . 0.0 109.274 179.997 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 40.4 tt0 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.313 -0.255 . . . . 0.0 110.313 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.418 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 74.7 mm-40 -70.62 -49.89 42.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 110.305 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 8.4 pt20 -61.18 -32.05 71.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 110.294 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 19' ' ' TRP . . . . . 0.428 ' CZ3' HD21 ' A' ' 57' ' ' LEU . 36.7 t90 -67.36 -32.86 74.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 108.004 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.699 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -64.11 -43.81 94.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 49.9 mtp -52.52 -19.32 2.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 111.019 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 20.7 tt0 -38.86 -78.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.142 . . . . 0.0 110.301 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.427 ' O ' ' C ' ' A' ' 24' ' ' LEU . 1.2 m -73.56 -53.9 9.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.454 179.943 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.871 HD11 HG21 ' A' ' 77' ' ' ILE . 2.5 tt -37.64 -62.9 0.5 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 25' ' ' MET . . . . . 0.565 ' N ' HD23 ' A' ' 24' ' ' LEU . 1.4 ptm -73.68 -29.22 62.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.098 . . . . 0.0 111.029 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -66.99 -8.25 48.16 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.463 1.102 . . . . 0.0 110.973 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' SER . . . . . 0.964 ' HB2' HD13 ' A' ' 53' ' ' LEU . 2.6 t -63.1 -9.36 10.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 0.751 . . . . 0.0 110.031 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.51 6.56 56.42 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.516 1.135 . . . . 0.0 110.995 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.967 HG21 ' HB2' ' A' ' 50' ' ' ALA . 38.4 t -73.37 -46.04 50.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.531 0.783 . . . . 0.0 109.268 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.881 HD11 ' CE1' ' A' ' 81' ' ' TYR . 82.5 mt -104.85 178.48 4.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.302 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.849 ' HB3' ' HB2' ' A' ' 41' ' ' LEU . . . -122.99 130.69 53.13 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 13.2 ptt180 -125.69 131.05 52.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 110.316 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.569 ' SG ' HG22 ' A' ' 35' ' ' ILE . 4.1 t -90.15 135.13 33.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 108.258 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 11.8 ptp180 -58.02 -26.14 62.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.544 1.153 . . . . 0.0 110.306 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 35' ' ' ILE . . . . . 0.657 HG23 ' CE1' ' A' ' 36' ' ' HIS . 3.7 tt -88.22 -19.73 7.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 0.0 109.335 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 36' ' ' HIS . . . . . 0.657 ' CE1' HG23 ' A' ' 35' ' ' ILE . 1.7 m80 -123.04 103.87 8.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 109.61 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 7.5 m-80 -96.01 -26.5 15.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.258 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 5.9 t70 -93.56 17.81 11.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.123 . . . . 0.0 109.306 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.401 ' CG2' ' HB3' ' A' ' 36' ' ' HIS . 72.3 t -120.09 136.03 58.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.279 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 40' ' ' ILE . . . . . 0.808 HG23 ' CD2' ' A' ' 84' ' ' TYR . 0.0 OUTLIER -126.09 125.07 67.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.461 1.1 . . . . 0.0 109.28 -179.967 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 41' ' ' LEU . . . . . 0.849 ' HB2' ' HB3' ' A' ' 31' ' ' ALA . 1.6 mt -108.81 143.44 37.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 42' ' ' ASP . . . . . 0.43 ' HA ' HD23 ' A' ' 30' ' ' LEU . 3.8 t0 -107.45 123.71 48.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.256 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 9.6 t -96.31 -33.62 11.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 110.006 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.48 29.81 5.83 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.474 1.109 . . . . 0.0 110.999 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 3.5 m-20 -82.92 176.25 9.43 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 0.747 . . . . 0.0 109.285 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 12.3 m-20 -50.59 103.29 0.05 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.82 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -76.49 -28.65 56.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 5.7 p -54.77 -43.9 73.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.436 1.085 . . . . 0.0 109.991 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.5 t -62.35 -50.45 71.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.02 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.967 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -54.96 -43.9 73.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.145 . . . . 0.0 109.316 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.82 ' CZ ' ' HB1' ' A' ' 47' ' ' ALA . 8.4 m-30 -57.99 -47.18 83.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.105 . . . . 0.0 110.969 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 13.5 tptm -59.46 -49.59 77.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 0.964 HD13 ' HB2' ' A' ' 27' ' ' SER . 1.0 OUTLIER -62.1 -32.87 73.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 0.0 109.283 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 54' ' ' GLY . . . . . 0.811 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -68.25 -46.05 66.76 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.523 1.139 . . . . 0.0 110.974 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.976 ' CG2' HD13 ' A' ' 70' ' ' LEU . 0.6 OUTLIER -63.66 -34.06 77.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 0.777 . . . . 0.0 110.407 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 4.1 m-30 -67.27 -51.37 53.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 111.007 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.428 HD21 ' CZ3' ' A' ' 19' ' ' TRP . 10.0 tt -64.17 -49.39 72.28 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 58' ' ' TYR . . . . . 0.712 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 9.2 m-85 -63.01 -29.39 70.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 110.965 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 46.7 mm-40 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 110.263 -179.971 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.976 HD13 ' CG2' ' A' ' 55' ' ' THR . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 1.5 m -51.99 -31.97 31.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.418 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 11.1 tp10 -60.25 -50.61 72.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 110.325 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 73' ' ' ALA . . . . . 0.712 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -67.37 -51.49 51.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 109.314 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 74' ' ' ARG . . . . . 0.497 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 22.0 ttm180 -57.95 -29.32 65.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.107 . . . . 0.0 110.335 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 42.2 m-20 -75.95 -38.37 57.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.286 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -59.73 -51.63 68.93 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.459 1.099 . . . . 0.0 109.296 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 77' ' ' ILE . . . . . 0.871 HG21 HD11 ' A' ' 24' ' ' LEU . 3.6 pt -70.18 -53.04 25.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.336 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 78' ' ' LYS . . . . . 0.497 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 0.1 OUTLIER -50.39 -34.48 24.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 109.304 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 79' ' ' ASP . . . . . 0.499 ' O ' ' CB ' ' A' ' 83' ' ' SER . 11.5 t0 -76.73 -35.72 57.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 109.287 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -65.33 -41.7 93.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.304 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 0.881 ' CE1' HD11 ' A' ' 30' ' ' LEU . 4.6 m-85 -72.21 -43.22 64.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 110.995 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 31.4 tt0 -74.23 -24.06 59.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.561 1.163 . . . . 0.0 110.322 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.499 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 18.3 t -75.94 -47.66 24.3 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.123 . . . . 0.0 109.975 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 84' ' ' TYR . . . . . 0.808 ' CD2' HG23 ' A' ' 40' ' ' ILE . 73.8 m-85 -100.45 7.68 44.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 111.016 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 85' ' ' CYS . . . . . 0.493 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -51.64 135.98 27.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.55 1.156 . . . . 0.0 108.29 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 102.86 0.07 48.64 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.485 1.116 . . . . 0.0 110.984 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 87' ' ' ILE . . . . . 0.462 ' CD1' ' HB3' ' A' ' 84' ' ' TYR . 0.4 OUTLIER -126.52 116.53 45.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.453 0.737 . . . . 0.0 109.305 -179.976 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -110.3 -0.94 17.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.551 1.157 . . . . 0.0 109.306 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 32.9 m-20 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.132 . . . . 0.0 109.32 179.996 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 6.0 tt0 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.303 -0.258 . . . . 0.0 110.303 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.509 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 8.1 pt-20 -71.03 -35.13 71.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.286 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 22.6 mt-30 -58.68 -52.27 66.41 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.109 . . . . 0.0 110.274 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 25.9 t90 -55.48 -33.25 63.52 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.509 ' HB3' ' O ' ' A' ' 17' ' ' GLU . . . -67.44 -43.4 81.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.271 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 21' ' ' MET . . . . . 0.557 ' HE1' ' HB1' ' A' ' 80' ' ' ALA . 0.6 OUTLIER -50.57 -30.85 14.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 111.006 -179.946 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -39.8 -73.79 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.456 1.098 . . . . 0.0 110.298 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.85 HG21 HD22 ' A' ' 57' ' ' LEU . 5.1 t -72.11 -55.37 7.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 1.167 . . . . 0.0 110.409 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.648 ' HA ' HD11 ' A' ' 53' ' ' LEU . 7.8 tt -37.24 -66.48 0.24 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.522 1.139 . . . . 0.0 109.309 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 25' ' ' MET . . . . . 0.81 ' HB2' HD12 ' A' ' 30' ' ' LEU . 0.3 OUTLIER -73.53 -23.91 60.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.527 1.142 . . . . 0.0 110.98 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -67.32 -8.66 51.88 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.475 1.109 . . . . 0.0 110.988 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' SER . . . . . 0.48 ' HB3' HD21 ' A' ' 53' ' ' LEU . 4.2 p -60.82 -13.13 13.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.559 0.799 . . . . 0.0 110.006 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 97.33 2.48 58.99 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.473 1.108 . . . . 0.0 111.02 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.453 ' HB ' ' HB2' ' A' ' 50' ' ' ALA . 3.9 t -73.28 -46.12 50.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.488 0.757 . . . . 0.0 109.29 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.917 HD11 ' CE1' ' A' ' 81' ' ' TYR . 90.9 mt -95.78 177.61 5.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 109.285 -179.953 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -130.52 137.26 49.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.27 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -124.95 148.23 48.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 110.323 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.694 ' CB ' ' CE1' ' A' ' 36' ' ' HIS . 0.1 OUTLIER -72.89 138.31 46.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.095 . . . . 0.0 108.261 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 34' ' ' ARG . . . . . 0.409 ' HB3' ' NH1' ' A' ' 34' ' ' ARG . 3.2 ptp180 -70.63 -6.0 33.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 110.353 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 13.7 mt -100.47 -16.49 7.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 36' ' ' HIS . . . . . 0.694 ' CE1' ' CB ' ' A' ' 33' ' ' CYS . 2.1 p80 -157.91 128.84 6.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 109.597 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 1.1 m120 -97.42 -8.17 30.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 109.344 179.94 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 68.9 m-20 -79.67 1.47 26.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 109.273 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.639 HG21 ' ND1' ' A' ' 36' ' ' HIS . 90.7 t -101.36 149.47 6.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.553 1.158 . . . . 0.0 109.252 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 40' ' ' ILE . . . . . 0.701 ' CG2' ' CE1' ' A' ' 84' ' ' TYR . 0.6 OUTLIER -125.84 128.75 72.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.095 . . . . 0.0 109.309 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 3.7 mt -129.51 162.58 27.83 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 0.0 109.276 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -97.28 136.53 37.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 109.262 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 3.9 t -107.0 -45.48 4.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 110.038 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 101.2 36.43 3.88 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.534 1.146 . . . . 0.0 111.022 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 2.3 m-80 -112.0 165.47 12.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.539 0.788 . . . . 0.0 109.314 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 8.0 t0 -50.22 99.66 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 109.279 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.905 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -71.19 -11.54 60.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.496 1.123 . . . . 0.0 109.287 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 1.5 m -56.93 -42.47 80.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 110.025 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 22.9 t -61.66 -54.63 40.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.989 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.453 ' HB2' ' HB ' ' A' ' 29' ' ' VAL . . . -53.51 -43.7 68.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.255 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.905 ' CZ ' ' HB1' ' A' ' 47' ' ' ALA . 8.5 m-30 -68.34 -27.98 66.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 111.02 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 26.9 ttmt -70.73 -50.47 35.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.113 . . . . 0.0 109.305 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 0.809 ' C ' HD12 ' A' ' 53' ' ' LEU . 0.3 OUTLIER -73.53 -28.29 61.8 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 54' ' ' GLY . . . . . 0.631 ' CA ' HD12 ' A' ' 24' ' ' LEU . . . -70.06 -52.11 20.17 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.489 1.118 . . . . 0.0 110.974 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.817 HG23 ' O ' ' A' ' 51' ' ' TYR . 43.3 p -63.76 -43.53 96.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 0.783 . . . . 0.0 110.397 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 20.3 t80 -58.8 -49.9 75.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 110.969 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.85 HD22 HG21 ' A' ' 23' ' ' THR . 1.2 tp -68.37 -35.16 77.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 0.0 109.277 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 58' ' ' TYR . . . . . 0.517 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 1.1 m-85 -63.49 -41.8 98.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 111.005 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 17.6 mm100 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 110.309 179.964 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.807 HD21 ' HB ' ' A' ' 55' ' ' THR . 0.8 OUTLIER . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 14.7 m -57.47 -33.76 68.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 110.403 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -59.45 -50.52 73.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 110.327 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -62.14 -45.37 93.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 0.0 109.312 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 74' ' ' ARG . . . . . . . . . . . . . 43.6 ttt180 -53.69 -43.68 69.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 110.282 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 75' ' ' ASP . . . . . 0.49 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 11.8 t70 -75.87 -31.44 59.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -59.42 -51.29 70.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.33 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 77' ' ' ILE . . . . . 0.62 ' CD1' HD11 ' A' ' 24' ' ' LEU . 4.1 mt -72.13 -52.86 22.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 109.281 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 5.0 tppt? -53.59 -29.04 35.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 79' ' ' ASP . . . . . 0.49 ' CB ' ' O ' ' A' ' 75' ' ' ASP . 4.0 t70 -73.56 -48.96 28.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 80' ' ' ALA . . . . . 0.557 ' HB1' ' HE1' ' A' ' 21' ' ' MET . . . -58.59 -45.16 89.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 109.313 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 0.917 ' CE1' HD11 ' A' ' 30' ' ' LEU . 6.1 m-85 -60.97 -47.93 84.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 110.999 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 23.4 tp10 -70.66 -24.44 62.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 110.259 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 33.4 t -67.95 -47.74 67.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.03 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 84' ' ' TYR . . . . . 0.701 ' CE1' ' CG2' ' A' ' 40' ' ' ILE . 73.6 m-85 -98.01 -3.84 37.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 111.041 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 85' ' ' CYS . . . . . 0.462 ' N ' ' O ' ' A' ' 81' ' ' TYR . 1.3 t -48.76 142.22 6.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.128 . . . . 0.0 108.297 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 100.92 2.95 55.06 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.487 1.117 . . . . 0.0 110.985 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 87' ' ' ILE . . . . . 0.559 HD11 ' HB3' ' A' ' 84' ' ' TYR . 1.2 pt -126.51 114.2 36.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.526 0.78 . . . . 0.0 109.339 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -97.36 -14.0 21.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 40.4 m-20 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 109.293 -179.977 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 16' ' ' GLN . . . . . 0.411 ' N ' ' CD ' ' A' ' 16' ' ' GLN . 10.6 mp0 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.303 -0.258 . . . . 0.0 110.303 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.821 ' OE1' ' HB1' ' A' ' 76' ' ' ALA . 0.0 OUTLIER -57.36 -48.63 78.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.567 1.167 . . . . 0.0 110.311 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 12.0 tt0 -56.1 -31.51 63.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 0.0 110.295 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 8.9 t90 -70.61 -47.57 59.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 0.0 108.033 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -56.84 -29.58 62.97 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.118 . . . . 0.0 109.342 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' MET . . . . . 0.437 ' CE ' HD12 ' A' ' 40' ' ' ILE . 1.2 ttm -55.56 -18.83 8.29 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 1.109 . . . . 0.0 110.989 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.421 ' C ' ' O ' ' A' ' 21' ' ' MET . 1.4 pt20 -37.59 -63.82 0.43 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 110.328 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.497 ' HB ' HD13 ' A' ' 57' ' ' LEU . 1.9 m -78.19 -59.03 2.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 110.392 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.788 HD12 ' CA ' ' A' ' 54' ' ' GLY . 7.9 tt -34.45 -65.19 0.21 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 109.335 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 25' ' ' MET . . . . . 0.681 ' HE2' ' HB2' ' A' ' 30' ' ' LEU . 6.8 ttm -73.58 -32.65 64.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 110.968 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -55.87 -16.5 12.65 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.485 1.115 . . . . 0.0 110.948 -179.943 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 30.6 t -62.6 -12.58 23.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 0.744 . . . . 0.0 110.036 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 89.54 21.08 41.87 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.496 1.123 . . . . 0.0 110.994 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.798 HG21 ' N ' ' A' ' 50' ' ' ALA . 16.2 t -73.25 -46.15 51.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.475 0.75 . . . . 0.0 109.269 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.697 HD11 ' CE1' ' A' ' 81' ' ' TYR . 17.2 mt -99.21 178.19 4.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 109.292 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -112.01 137.94 49.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -125.15 131.14 53.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 110.3 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.541 ' CB ' ' CE1' ' A' ' 36' ' ' HIS . 0.7 OUTLIER -66.14 127.35 31.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 108.303 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 34' ' ' ARG . . . . . 0.653 ' HD2' HD12 ' A' ' 35' ' ' ILE . 0.0 OUTLIER -60.93 -16.05 37.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 110.3 179.985 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 35' ' ' ILE . . . . . 0.653 HD12 ' HD2' ' A' ' 34' ' ' ARG . 3.0 mp -86.26 -19.45 8.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 109.34 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 36' ' ' HIS . . . . . 0.541 ' CE1' ' CB ' ' A' ' 33' ' ' CYS . 2.7 p80 -159.54 116.77 2.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.658 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 6.0 p30 -93.26 -8.27 42.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 27.1 m-20 -81.23 3.36 24.11 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.467 1.105 . . . . 0.0 109.283 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.408 HG23 ' HB2' ' A' ' 36' ' ' HIS . 21.1 t -109.63 155.69 10.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 109.256 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 40' ' ' ILE . . . . . 0.666 HG23 ' CG ' ' A' ' 84' ' ' TYR . 0.5 OUTLIER -124.72 115.28 43.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.29 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 11.7 mt -113.79 140.0 48.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.266 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 42' ' ' ASP . . . . . 0.431 ' N ' ' O ' ' A' ' 87' ' ' ILE . 0.1 OUTLIER -59.33 127.37 31.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 -179.976 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 43' ' ' SER . . . . . 0.447 ' H ' HD23 ' A' ' 30' ' ' LEU . 13.5 t -92.07 -52.83 4.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 110.021 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 101.94 -4.05 52.56 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.572 1.17 . . . . 0.0 111.026 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 23.2 m-80 -81.9 167.14 19.27 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.527 0.781 . . . . 0.0 109.289 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 54.9 m-20 -51.78 108.89 0.31 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 109.256 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.559 ' CB ' ' CZ ' ' A' ' 51' ' ' TYR . . . -75.96 -12.32 60.12 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 48' ' ' SER . . . . . 0.498 ' HA ' ' CD2' ' A' ' 51' ' ' TYR . 27.8 p -53.18 -31.72 44.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.135 . . . . 0.0 110.013 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.26 -46.14 81.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.438 1.086 . . . . 0.0 110.021 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.798 ' N ' HG21 ' A' ' 29' ' ' VAL . . . -64.57 -33.04 74.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.535 1.147 . . . . 0.0 109.342 179.935 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.559 ' CZ ' ' CB ' ' A' ' 47' ' ' ALA . 6.2 m-30 -71.69 -44.6 63.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 111.017 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 22.5 mtmm -64.92 -50.85 64.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.133 . . . . 0.0 109.324 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 0.472 HD11 HG22 ' A' ' 23' ' ' THR . 2.6 tm? -72.25 -30.01 64.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.1 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 54' ' ' GLY . . . . . 0.788 ' CA ' HD12 ' A' ' 24' ' ' LEU . . . -65.34 -48.73 66.22 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.458 1.098 . . . . 0.0 111.022 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 55' ' ' THR . . . . . 1.0 HG23 HD21 ' A' ' 70' ' ' LEU . 1.2 m -68.94 -37.35 78.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 0.778 . . . . 0.0 110.414 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 89.5 t80 -58.61 -46.29 87.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.142 . . . . 0.0 110.994 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.663 HD23 ' C ' ' A' ' 57' ' ' LEU . 3.2 tt -76.0 -49.4 17.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 1.1 . . . . 0.0 109.36 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 58' ' ' TYR . . . . . 0.608 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 3.2 m-85 -51.12 -38.92 54.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 0.0 111.036 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 16.6 tt0 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 110.298 179.982 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 1.0 HD21 HG23 ' A' ' 55' ' ' THR . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.259 -0.645 . . . . 0.0 109.259 . . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 3.7 m -52.0 -35.3 46.18 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.532 1.145 . . . . 0.0 110.411 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 13.1 tm-20 -59.83 -49.07 79.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.296 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -60.2 -51.05 71.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.292 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 74' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.27 -36.38 63.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 110.286 -179.941 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 75' ' ' ASP . . . . . 0.451 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 9.5 t70 -74.58 -30.67 61.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.543 1.152 . . . . 0.0 109.322 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.821 ' HB1' ' OE1' ' A' ' 17' ' ' GLU . . . -67.44 -39.51 85.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 77' ' ' ILE . . . . . 0.667 HG12 HD11 ' A' ' 24' ' ' LEU . 7.1 mt -78.5 -42.29 25.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.313 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 78' ' ' LYS . . . . . 0.484 ' O ' ' CG ' ' A' ' 82' ' ' GLU . 0.5 OUTLIER -68.19 -28.36 67.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.122 . . . . 0.0 109.27 -179.969 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 79' ' ' ASP . . . . . 0.491 ' O ' ' CB ' ' A' ' 83' ' ' SER . 6.8 t70 -75.99 -50.66 14.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 80' ' ' ALA . . . . . 0.405 ' HB1' ' CE ' ' A' ' 21' ' ' MET . . . -62.42 -39.9 94.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.092 . . . . 0.0 109.285 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 0.697 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.6 m-85 -70.81 -52.26 21.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 111.031 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 82' ' ' GLU . . . . . 0.484 ' CG ' ' O ' ' A' ' 78' ' ' LYS . 10.4 mm-40 -66.63 -23.69 66.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 110.317 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.491 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 16.4 t -78.19 -47.65 17.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.545 1.153 . . . . 0.0 110.033 179.93 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 84' ' ' TYR . . . . . 0.666 ' CG ' HG23 ' A' ' 40' ' ' ILE . 28.2 m-85 -94.19 5.63 51.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 111.0 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 85' ' ' CYS . . . . . 0.512 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.1 OUTLIER -70.29 142.24 52.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.521 1.138 . . . . 0.0 108.259 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 108.2 -12.76 37.12 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.542 1.151 . . . . 0.0 111.001 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 87' ' ' ILE . . . . . 0.489 ' CD1' ' O ' ' A' ' 84' ' ' TYR . 0.1 OUTLIER -126.52 102.29 9.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.506 0.768 . . . . 0.0 109.341 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 14.2 p30 -98.42 -20.9 16.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 25.0 p30 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.989 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 14.2 tt0 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.263 -0.273 . . . . 0.0 110.263 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 41.3 mt-10 -51.23 -34.85 34.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.439 1.087 . . . . 0.0 110.34 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.4 mp0 -63.91 -31.35 72.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.141 . . . . 0.0 110.314 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 16.8 t90 -53.98 -32.9 55.46 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.469 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -60.81 -49.34 77.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 109.301 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 21' ' ' MET . . . . . 0.747 ' HE1' ' SD ' ' A' ' 25' ' ' MET . 33.3 mtp -50.34 -24.94 3.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 111.032 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 5.6 tp-100 -39.03 -77.52 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 0.0 110.307 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -61.58 -45.5 93.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 110.376 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.568 ' CD1' ' CA ' ' A' ' 54' ' ' GLY . 0.4 OUTLIER -40.67 -73.84 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.435 1.084 . . . . 0.0 109.278 -179.989 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 25' ' ' MET . . . . . 0.747 ' SD ' ' HE1' ' A' ' 21' ' ' MET . 13.6 mtp -56.14 -33.46 65.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 110.996 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -66.23 -16.95 65.41 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.546 1.154 . . . . 0.0 111.04 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 27' ' ' SER . . . . . 0.925 ' CB ' HD13 ' A' ' 53' ' ' LEU . 1.1 p -65.46 -21.52 66.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.552 0.795 . . . . 0.0 110.007 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 96.98 15.48 39.03 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.494 1.121 . . . . 0.0 110.969 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.961 HG11 ' HB2' ' A' ' 50' ' ' ALA . 28.1 t -73.72 -47.31 44.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.506 0.768 . . . . 0.0 109.291 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.526 ' CD1' ' CZ ' ' A' ' 81' ' ' TYR . 13.2 mt -106.83 177.89 4.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -116.57 139.86 50.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.464 1.103 . . . . 0.0 109.239 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 7.3 mtp180 -124.72 155.57 39.06 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.463 1.102 . . . . 0.0 110.298 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.473 ' CB ' ' CE1' ' A' ' 36' ' ' HIS . 1.2 m -65.99 138.59 57.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 108.243 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 13.2 ptp180 -71.4 -5.33 31.9 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.441 1.088 . . . . 0.0 110.283 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 10.6 mt -105.69 -18.81 6.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.12 . . . . 0.0 109.351 179.937 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 36' ' ' HIS . . . . . 0.473 ' CE1' ' CB ' ' A' ' 33' ' ' CYS . 1.0 OUTLIER -152.37 126.37 9.09 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.494 1.121 . . . . 0.0 109.608 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -97.76 -7.78 29.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 16.6 t70 -79.46 1.42 25.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.562 1.164 . . . . 0.0 109.29 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.419 HG11 ' HB2' ' A' ' 33' ' ' CYS . 2.4 p -104.86 155.6 6.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 0.0 109.316 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 40' ' ' ILE . . . . . 0.638 HG21 ' CE2' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -123.29 130.31 74.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.105 . . . . 0.0 109.317 -179.988 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 41' ' ' LEU . . . . . 0.505 HD23 ' O ' ' A' ' 40' ' ' ILE . 0.6 OUTLIER -136.96 141.6 42.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 109.269 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 42' ' ' ASP . . . . . 0.459 ' HA ' ' CD2' ' A' ' 30' ' ' LEU . 8.9 m-20 -59.44 131.16 50.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.125 . . . . 0.0 109.344 179.942 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 48.1 t -96.56 -27.22 14.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.14 . . . . 0.0 110.007 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 88.25 21.07 46.65 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.536 1.148 . . . . 0.0 110.996 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 12.4 t-20 -113.82 163.69 14.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 0.774 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 16.2 m-20 -55.3 115.84 2.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.3 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.613 ' HB1' ' CE1' ' A' ' 51' ' ' TYR . . . -71.97 -17.49 62.06 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 109.331 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 48' ' ' SER . . . . . 0.536 ' HA ' ' CD2' ' A' ' 51' ' ' TYR . 39.0 m -52.89 -32.59 45.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 0.0 109.994 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.8 m -62.29 -55.06 31.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.465 1.103 . . . . 0.0 109.971 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.961 ' HB2' HG11 ' A' ' 29' ' ' VAL . . . -58.39 -41.4 84.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.289 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 1.015 ' O ' HG23 ' A' ' 55' ' ' THR . 9.2 m-30 -55.02 -43.43 73.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.128 . . . . 0.0 111.013 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.88 -44.26 81.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.457 1.098 . . . . 0.0 109.315 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 0.934 HD12 ' HA ' ' A' ' 50' ' ' ALA . 1.5 mt -62.81 -32.49 73.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.266 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 54' ' ' GLY . . . . . 0.6 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -76.09 -41.81 26.06 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.536 1.147 . . . . 0.0 110.99 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 55' ' ' THR . . . . . 1.015 HG23 ' O ' ' A' ' 51' ' ' TYR . 41.7 p -61.52 -36.33 80.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 0.79 . . . . 0.0 110.45 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 56' ' ' TYR . . . . . 0.43 ' CD1' ' N ' ' A' ' 57' ' ' LEU . 1.8 t80 -73.71 -52.33 13.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 0.0 110.959 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.885 HD22 ' O ' ' A' ' 57' ' ' LEU . 0.0 OUTLIER -57.69 -49.52 76.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.547 1.154 . . . . 0.0 109.335 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 58' ' ' TYR . . . . . 0.805 ' N ' HD13 ' A' ' 57' ' ' LEU . 9.7 m-85 -60.91 -52.15 66.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 110.992 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 110.266 -179.957 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.584 HD12 ' NH2' ' A' ' 74' ' ' ARG . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 19.1 m -52.69 -33.06 45.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.439 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 20.0 mm-40 -72.98 -31.21 64.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 110.345 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 73' ' ' ALA . . . . . 0.621 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -69.22 -51.45 37.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 109.335 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 74' ' ' ARG . . . . . 0.584 ' NH2' HD12 ' A' ' 70' ' ' LEU . 5.3 ptp180 -66.48 -32.68 74.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 110.275 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 75' ' ' ASP . . . . . 0.453 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 23.2 t70 -75.94 -31.45 59.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.149 . . . . 0.0 109.278 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -68.01 -45.21 74.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 77' ' ' ILE . . . . . 0.535 ' CG2' HD21 ' A' ' 24' ' ' LEU . 10.7 mt -74.25 -39.58 49.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.279 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 78' ' ' LYS . . . . . 0.443 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 15.7 tptm -70.48 -28.97 65.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.563 1.164 . . . . 0.0 109.317 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 79' ' ' ASP . . . . . 0.492 ' O ' ' CB ' ' A' ' 83' ' ' SER . 5.7 m-20 -70.9 -50.8 31.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 109.281 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -64.19 -49.7 70.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.343 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 0.526 ' CZ ' ' CD1' ' A' ' 30' ' ' LEU . 4.7 m-85 -60.01 -45.77 91.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.973 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 82' ' ' GLU . . . . . 0.443 ' CB ' ' O ' ' A' ' 78' ' ' LYS . 8.8 tp10 -74.76 -24.09 58.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.321 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.492 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 12.6 t -78.48 -24.79 45.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 109.986 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 84' ' ' TYR . . . . . 0.638 ' CE2' HG21 ' A' ' 40' ' ' ILE . 35.9 m-85 -112.61 -6.3 13.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 0.0 111.01 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 85' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 81' ' ' TYR . 21.5 p -48.08 140.57 6.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 108.292 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 101.41 -23.88 33.63 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.468 1.105 . . . . 0.0 110.974 179.95 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 87' ' ' ILE . . . . . 0.46 ' CD1' ' O ' ' A' ' 84' ' ' TYR . 4.5 mp -89.86 133.45 31.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.52 0.776 . . . . 0.0 109.303 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -116.14 -38.87 3.51 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.133 . . . . 0.0 109.302 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 179.994 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 23.9 mm100 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.289 -0.263 . . . . 0.0 110.289 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.45 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 3.0 mp0 -51.38 -52.04 49.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.096 . . . . 0.0 110.328 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 62.2 tt0 -56.2 -37.17 69.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 110.322 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 10.2 t90 -62.4 -34.02 75.91 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.122 . . . . 0.0 108.023 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.45 ' HB3' ' O ' ' A' ' 17' ' ' GLU . . . -68.11 -48.51 65.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 0.0 109.255 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 21' ' ' MET . . . . . 0.468 ' O ' ' CG ' ' A' ' 25' ' ' MET . 73.0 mtp -51.0 -34.59 29.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.976 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.414 ' O ' ' N ' ' A' ' 26' ' ' GLY . 15.0 mm100 -38.23 -83.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 110.303 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.478 ' O ' ' C ' ' A' ' 24' ' ' LEU . 96.8 m -61.75 -55.14 33.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.141 . . . . 0.0 110.379 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.882 ' O ' HD21 ' A' ' 53' ' ' LEU . 9.1 tt -33.82 -71.31 0.06 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.442 1.089 . . . . 0.0 109.281 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 25' ' ' MET . . . . . 0.578 ' HB2' HD12 ' A' ' 30' ' ' LEU . 1.3 ppp? -73.03 -19.58 61.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 110.986 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.428 ' N ' ' HG3' ' A' ' 25' ' ' MET . . . -71.62 -8.44 67.33 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.488 1.118 . . . . 0.0 111.017 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 27' ' ' SER . . . . . 0.828 ' HB2' HD13 ' A' ' 53' ' ' LEU . 8.2 t -62.98 -9.25 9.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.424 0.72 . . . . 0.0 109.952 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.45 10.31 51.09 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.476 1.11 . . . . 0.0 111.002 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.965 HG11 ' HB2' ' A' ' 50' ' ' ALA . 63.2 t -73.42 -45.98 50.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.509 0.77 . . . . 0.0 109.298 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.867 HD11 ' CE1' ' A' ' 81' ' ' TYR . 69.9 mt -98.8 177.87 5.15 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.256 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -123.4 130.55 52.87 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.439 1.087 . . . . 0.0 109.307 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 16.6 ptt-85 -126.45 154.57 43.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.152 . . . . 0.0 110.314 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.665 ' SG ' HG22 ' A' ' 35' ' ' ILE . 12.8 t -90.11 138.6 31.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.143 . . . . 0.0 108.311 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 37.1 mmm-85 -57.89 -25.53 60.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 110.297 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 35' ' ' ILE . . . . . 0.878 HG23 ' CD2' ' A' ' 36' ' ' HIS . 0.0 OUTLIER -94.14 -16.78 7.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.311 -179.996 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 36' ' ' HIS . . . . . 0.878 ' CD2' HG23 ' A' ' 35' ' ' ILE . 5.4 m80 -119.46 104.25 10.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 109.593 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 14.9 p30 -98.0 -14.6 20.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.125 . . . . 0.0 109.306 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 4.2 t70 -98.8 -15.09 19.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.316 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.548 HG12 ' CD1' ' A' ' 41' ' ' LEU . 55.7 t -83.51 140.65 15.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.566 1.166 . . . . 0.0 109.3 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 40' ' ' ILE . . . . . 0.838 HG23 ' CD2' ' A' ' 84' ' ' TYR . 0.4 OUTLIER -126.07 123.24 63.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.505 1.128 . . . . 0.0 109.291 179.991 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 41' ' ' LEU . . . . . 0.656 HD23 HG22 ' A' ' 87' ' ' ILE . 5.4 mp -118.08 156.0 29.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 22.5 t0 -87.48 120.9 29.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 4.8 t -95.0 -25.63 16.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.994 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 88.51 -6.09 83.97 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.552 1.157 . . . . 0.0 111.025 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 8.4 t-20 -54.32 171.97 0.1 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.514 0.773 . . . . 0.0 109.306 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -54.68 110.4 0.64 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.266 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.688 ' HB1' ' CE2' ' A' ' 51' ' ' TYR . . . -71.95 -27.04 62.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.325 179.958 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 47.9 t -58.97 -35.61 73.45 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.485 1.115 . . . . 0.0 110.005 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 19.0 t -67.08 -46.08 75.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.144 . . . . 0.0 110.059 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.965 ' HB2' HG11 ' A' ' 29' ' ' VAL . . . -57.09 -45.02 83.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.48 1.112 . . . . 0.0 109.331 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.814 ' O ' HG23 ' A' ' 55' ' ' THR . 9.2 m-85 -75.2 -25.97 58.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 111.034 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 52' ' ' LYS . . . . . 0.589 ' O ' ' CD1' ' A' ' 56' ' ' TYR . 35.9 ttmt -65.12 -51.13 63.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 0.882 HD21 ' O ' ' A' ' 24' ' ' LEU . 0.2 OUTLIER -72.64 -39.59 67.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.296 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 54' ' ' GLY . . . . . 0.609 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -57.53 -51.79 55.71 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.51 1.131 . . . . 0.0 111.011 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.814 HG23 ' O ' ' A' ' 51' ' ' TYR . 71.6 p -68.24 -33.4 74.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.557 0.798 . . . . 0.0 110.402 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 56' ' ' TYR . . . . . 0.589 ' CD1' ' O ' ' A' ' 52' ' ' LYS . 3.4 m-30 -60.5 -47.37 86.44 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 111.034 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 7.6 tt -76.93 -50.17 13.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 179.942 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 58' ' ' TYR . . . . . 0.609 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 3.9 m-85 -49.34 -54.96 14.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.135 . . . . 0.0 111.025 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 2.5 pt20 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.123 . . . . 0.0 110.293 -179.996 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.558 HD12 ' HB3' ' A' ' 73' ' ' ALA . 8.3 tp . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 9.1 m -51.89 -34.98 43.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.15 . . . . 0.0 110.389 179.95 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 72' ' ' GLU . . . . . 0.614 ' O ' ' HB2' ' A' ' 76' ' ' ALA . 9.3 tp10 -75.01 -29.47 60.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.292 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 73' ' ' ALA . . . . . 0.558 ' HB3' HD12 ' A' ' 70' ' ' LEU . . . -69.44 -51.61 34.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 74' ' ' ARG . . . . . 0.49 ' O ' ' CG ' ' A' ' 78' ' ' LYS . 36.1 mtm-85 -65.98 -37.35 85.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 110.3 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 13.6 m-20 -74.72 -30.57 61.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.341 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.614 ' HB2' ' O ' ' A' ' 72' ' ' GLU . . . -66.51 -45.92 77.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.289 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 77' ' ' ILE . . . . . 0.686 ' CG2' ' CE1' ' A' ' 81' ' ' TYR . 3.3 mt -76.49 -35.96 27.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 78' ' ' LYS . . . . . 0.49 ' CG ' ' O ' ' A' ' 74' ' ' ARG . 11.0 mmmt -71.02 -28.78 64.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.15 . . . . 0.0 109.336 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 79' ' ' ASP . . . . . 0.494 ' O ' ' CB ' ' A' ' 83' ' ' SER . 45.8 m-20 -74.45 -49.57 21.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 109.337 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -63.45 -49.11 74.96 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.479 1.112 . . . . 0.0 109.298 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 0.867 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.3 m-85 -57.9 -54.05 51.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 110.977 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 82' ' ' GLU . . . . . 0.407 ' HA ' ' CB ' ' A' ' 85' ' ' CYS . 1.1 pp20? -69.09 -25.07 64.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.329 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.494 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 4.7 t -63.33 -47.5 81.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 109.985 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 84' ' ' TYR . . . . . 0.838 ' CD2' HG23 ' A' ' 40' ' ' ILE . 73.7 m-85 -98.36 -9.69 24.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 111.012 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 85' ' ' CYS . . . . . 0.436 ' N ' ' O ' ' A' ' 81' ' ' TYR . 7.2 t -43.36 142.0 1.2 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 108.288 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 102.53 4.03 49.75 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.488 1.117 . . . . 0.0 111.012 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 87' ' ' ILE . . . . . 0.656 HG22 HD23 ' A' ' 41' ' ' LEU . 22.2 mt -126.12 107.81 18.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.499 0.764 . . . . 0.0 109.293 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 17.2 t70 -102.35 -3.27 27.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 89' ' ' ASP . . . . . 0.416 ' N ' HD23 ' A' ' 41' ' ' LEU . 29.9 t0 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 15.7 mm-40 . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.345 -0.243 . . . . 0.0 110.345 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 26.1 pt-20 -51.18 -35.15 34.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 110.324 179.932 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 4.9 mm-40 -65.76 -31.99 73.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.448 1.092 . . . . 0.0 110.288 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 44.6 t90 -55.12 -39.77 69.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 107.993 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.424 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -72.82 -39.26 66.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.268 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 21' ' ' MET . . . . . 0.595 ' HE1' ' SD ' ' A' ' 25' ' ' MET . 6.1 mtp -55.93 -16.91 5.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 111.017 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 25.4 mt-30 -47.98 -92.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 110.328 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.458 ' O ' ' N ' ' A' ' 27' ' ' SER . 85.9 m -49.14 -44.96 43.06 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 110.39 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 1.094 HD21 HG23 ' A' ' 77' ' ' ILE . 0.4 OUTLIER -40.88 -67.67 0.23 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 109.321 -179.989 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 25' ' ' MET . . . . . 0.595 ' SD ' ' HE1' ' A' ' 21' ' ' MET . 0.2 OUTLIER -58.2 -30.48 66.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.973 179.967 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -77.71 -8.9 87.18 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.465 1.103 . . . . 0.0 111.02 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 27' ' ' SER . . . . . 0.696 ' OG ' HD13 ' A' ' 53' ' ' LEU . 20.2 m -63.83 -26.07 68.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.435 0.726 . . . . 0.0 109.974 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 95.8 7.71 58.63 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.457 1.098 . . . . 0.0 111.02 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.68 HG11 ' HB2' ' A' ' 50' ' ' ALA . 3.6 t -73.32 -46.25 50.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.497 0.763 . . . . 0.0 109.286 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.666 HD22 ' O ' ' A' ' 41' ' ' LEU . 12.1 mt -94.44 177.75 5.84 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 109.3 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.536 ' HB3' ' HB2' ' A' ' 41' ' ' LEU . . . -107.13 130.73 54.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.705 ' H ' ' NE ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -125.45 152.64 44.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.133 . . . . 0.0 110.303 179.982 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.429 ' HB3' HG22 ' A' ' 35' ' ' ILE . 1.2 m -90.14 136.79 32.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.47 1.106 . . . . 0.0 108.344 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 4.1 tpt180 -75.29 -1.16 22.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 110.264 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 35' ' ' ILE . . . . . 1.013 HG23 ' CD2' ' A' ' 36' ' ' HIS . 0.0 OUTLIER -103.21 -22.56 4.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 179.96 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 36' ' ' HIS . . . . . 1.013 ' CD2' HG23 ' A' ' 35' ' ' ILE . 2.2 p80 -162.34 112.24 1.49 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.109 . . . . 0.0 109.572 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 4.4 p30 -78.13 -5.1 50.59 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.481 1.113 . . . . 0.0 109.306 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -77.89 1.84 19.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 109.277 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.421 ' CG1' ' HB2' ' A' ' 33' ' ' CYS . 0.3 OUTLIER -108.58 126.53 65.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.446 1.091 . . . . 0.0 109.32 -179.999 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 40' ' ' ILE . . . . . 0.744 HD13 ' CD2' ' A' ' 84' ' ' TYR . 0.4 OUTLIER -113.97 128.4 70.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.286 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 41' ' ' LEU . . . . . 0.666 ' O ' HD22 ' A' ' 30' ' ' LEU . 4.9 mt -124.74 145.64 49.6 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 42' ' ' ASP . . . . . 0.455 ' HA ' ' CD2' ' A' ' 30' ' ' LEU . 26.1 t0 -87.79 116.64 26.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 0.0 109.297 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 22.8 t -84.05 -29.18 27.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 110.016 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 94.36 -5.33 70.9 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.483 1.115 . . . . 0.0 110.997 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 6.8 m-20 -66.75 165.02 15.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 0.769 . . . . 0.0 109.297 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 45.6 m-20 -52.17 103.0 0.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.14 . . . . 0.0 109.321 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.631 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -71.07 -16.08 62.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 109.278 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 48' ' ' SER . . . . . 0.55 ' HA ' ' CD2' ' A' ' 51' ' ' TYR . 65.2 p -52.91 -31.91 42.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 110.006 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -62.9 -54.41 39.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.556 1.16 . . . . 0.0 110.022 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.68 ' HB2' HG11 ' A' ' 29' ' ' VAL . . . -56.72 -38.26 72.1 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.631 ' CZ ' ' HB1' ' A' ' 47' ' ' ALA . 6.0 m-30 -64.49 -47.09 80.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 0.0 111.026 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 52' ' ' LYS . . . . . 0.516 ' O ' HG22 ' A' ' 55' ' ' THR . 21.5 mmtt -58.93 -51.41 70.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 109.302 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 0.696 HD13 ' OG ' ' A' ' 27' ' ' SER . 3.3 pp -65.59 -29.26 69.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.452 1.095 . . . . 0.0 109.25 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 54' ' ' GLY . . . . . 0.626 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -66.45 -50.18 51.46 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.522 1.139 . . . . 0.0 111.019 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.516 HG22 ' O ' ' A' ' 52' ' ' LYS . 3.2 t -65.69 -34.21 77.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.49 0.759 . . . . 0.0 110.414 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 24.2 t80 -62.05 -52.05 65.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 0.0 110.996 179.952 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 1.8 tp -69.27 -49.22 58.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 58' ' ' TYR . . . . . 0.796 ' CE2' HD11 ' A' ' 77' ' ' ILE . 2.4 m-85 -44.22 -51.45 8.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.141 . . . . 0.0 110.985 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 12.6 tm0? . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 0.0 110.309 179.98 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.734 ' O ' HD13 ' A' ' 70' ' ' LEU . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 35.8 m -65.65 -38.44 89.36 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 0.0 110.391 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 23.2 mt-10 -57.81 -50.83 71.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 110.294 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -60.28 -51.65 68.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 74' ' ' ARG . . . . . 0.496 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 31.1 ttp85 -54.41 -32.49 57.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 110.285 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 75' ' ' ASP . . . . . 0.44 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 0.0 OUTLIER -75.98 -31.32 58.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.332 -179.996 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.55 -50.57 62.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 77' ' ' ILE . . . . . 1.094 HG23 HD21 ' A' ' 24' ' ' LEU . 1.2 mm -72.33 -37.07 57.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.107 . . . . 0.0 109.326 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 78' ' ' LYS . . . . . 0.496 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 9.4 tppt? -70.83 -28.71 64.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 79' ' ' ASP . . . . . 0.44 ' CB ' ' O ' ' A' ' 75' ' ' ASP . 2.9 t70 -72.07 -48.71 42.18 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.32 179.942 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -65.2 -51.35 61.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 109.278 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 0.64 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.4 m-85 -59.46 -36.84 76.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.99 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 82' ' ' GLU . . . . . 0.45 ' CB ' ' O ' ' A' ' 78' ' ' LYS . 50.5 tt0 -72.98 -38.71 66.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.331 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 39.4 t -60.81 -41.32 95.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.998 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 84' ' ' TYR . . . . . 0.744 ' CD2' HD13 ' A' ' 40' ' ' ILE . 55.8 m-85 -94.73 -11.4 29.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.143 . . . . 0.0 110.933 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 85' ' ' CYS . . . . . 0.438 ' N ' ' O ' ' A' ' 81' ' ' TYR . 1.4 t -49.38 142.44 7.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 108.317 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.89 4.07 34.01 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.482 1.114 . . . . 0.0 111.025 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 10.2 mt -120.1 110.76 29.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.547 0.792 . . . . 0.0 109.3 -179.931 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -86.65 -55.06 4.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.318 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.247 -179.958 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 15.8 tm0? . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.414 ' HG2' ' N ' ' A' ' 18' ' ' GLN . 0.9 OUTLIER -51.45 -33.47 31.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 110.33 179.937 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 18' ' ' GLN . . . . . 0.414 ' N ' ' HG2' ' A' ' 17' ' ' GLU . 26.6 tt0 -68.37 -31.58 71.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 110.289 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 19' ' ' TRP . . . . . 0.459 ' CE2' ' OE1' ' A' ' 22' ' ' GLN . 55.0 t90 -66.99 -33.05 74.72 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.638 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -59.09 -35.32 73.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.128 . . . . 0.0 109.268 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 11.3 mmm -50.9 -25.27 4.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 111.0 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.459 ' OE1' ' CE2' ' A' ' 19' ' ' TRP . 43.4 mt-30 -38.96 -78.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 110.278 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.436 ' O ' ' C ' ' A' ' 24' ' ' LEU . 2.7 m -69.89 -58.81 3.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 110.406 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.871 HD11 HG21 ' A' ' 77' ' ' ILE . 3.3 tt -37.36 -65.29 0.32 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 25' ' ' MET . . . . . 0.592 ' N ' HD23 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -72.71 -22.31 60.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 111.012 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -73.57 -8.08 75.46 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.496 1.123 . . . . 0.0 111.009 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 27' ' ' SER . . . . . 0.627 ' OG ' HG23 ' A' ' 29' ' ' VAL . 1.6 p -62.45 -11.3 15.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 0.755 . . . . 0.0 109.977 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 97.78 6.47 57.16 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.499 1.125 . . . . 0.0 111.002 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.929 HG21 ' HB2' ' A' ' 50' ' ' ALA . 25.6 t -73.32 -46.31 50.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.562 0.801 . . . . 0.0 109.326 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.761 HD11 ' HE1' ' A' ' 81' ' ' TYR . 93.0 mt -100.3 178.05 4.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.133 . . . . 0.0 109.26 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.688 ' HB3' ' HB2' ' A' ' 41' ' ' LEU . . . -126.99 131.17 51.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.328 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 7.8 ptp85 -125.22 153.3 43.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.291 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 2.0 t -83.45 137.42 33.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 108.306 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 10.1 mmt85 -63.75 -12.03 31.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 110.293 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 35' ' ' ILE . . . . . 0.617 HG12 ' CD2' ' A' ' 36' ' ' HIS . 0.2 OUTLIER -105.93 -17.22 7.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.316 -180.0 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 36' ' ' HIS . . . . . 0.617 ' CD2' HG12 ' A' ' 35' ' ' ILE . 2.1 m80 -125.32 114.82 19.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 109.598 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 2.6 m120 -97.76 -8.45 28.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 109.3 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -100.73 -3.68 29.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.328 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.471 ' CG1' ' HB2' ' A' ' 36' ' ' HIS . 0.5 OUTLIER -92.01 139.13 18.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 109.286 179.985 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 40' ' ' ILE . . . . . 0.727 ' CG1' HD13 ' A' ' 30' ' ' LEU . 0.0 OUTLIER -125.69 130.8 72.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.333 179.948 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 41' ' ' LEU . . . . . 0.688 ' HB2' ' HB3' ' A' ' 31' ' ' ALA . 4.5 mt -125.03 163.09 23.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 39.0 t70 -95.14 129.55 42.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.299 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 43' ' ' SER . . . . . 0.418 ' CB ' ' O ' ' A' ' 29' ' ' VAL . 1.4 t -92.9 -50.89 5.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.121 . . . . 0.0 110.029 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.62 36.46 3.51 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.497 1.123 . . . . 0.0 110.998 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 9.7 m120 -120.84 170.75 9.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 0.787 . . . . 0.0 109.285 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 11.8 p-10 -48.85 100.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.296 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.65 -15.83 59.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 39.8 t -52.12 -38.29 56.94 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 109.99 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 49.3 p -68.18 -29.89 68.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 110.023 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.929 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -72.34 -43.15 64.5 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.624 ' CD1' HD11 ' A' ' 77' ' ' ILE . 24.4 m-85 -62.31 -47.48 84.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 110.977 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.11 -50.04 69.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 0.487 ' CD2' ' O ' ' A' ' 53' ' ' LEU . 0.0 OUTLIER -58.16 -38.47 76.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 54' ' ' GLY . . . . . 0.866 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -69.33 -41.12 79.6 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.461 1.101 . . . . 0.0 110.95 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.477 HG23 ' NE2' ' A' ' 59' ' ' GLN . 2.9 m -56.78 -48.07 78.73 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.509 0.77 . . . . 0.0 110.396 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -72.55 -31.54 65.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.977 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.67 HD22 ' O ' ' A' ' 57' ' ' LEU . 0.6 OUTLIER -76.1 -24.66 55.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 58' ' ' TYR . . . . . 0.961 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 5.2 m-85 -91.3 -33.22 15.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.95 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 59' ' ' GLN . . . . . 0.477 ' NE2' HG23 ' A' ' 55' ' ' THR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.162 . . . . 0.0 110.288 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.815 HD12 ' O ' ' A' ' 70' ' ' LEU . 1.4 tp . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 5.4 t -52.06 -33.52 39.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 110.364 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 18.4 tp10 -66.36 -44.85 82.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 110.322 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 73' ' ' ALA . . . . . 0.961 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -64.6 -51.65 61.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.329 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 74' ' ' ARG . . . . . 0.407 ' O ' HG12 ' A' ' 77' ' ' ILE . 2.0 tmm_? -54.92 -37.72 66.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.148 . . . . 0.0 110.335 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 75' ' ' ASP . . . . . 0.465 ' HA ' ' CG ' ' A' ' 78' ' ' LYS . 10.6 t70 -76.68 -30.36 56.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 0.0 109.264 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.407 ' HB3' ' O ' ' A' ' 73' ' ' ALA . . . -59.69 -52.73 64.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 0.0 109.289 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 77' ' ' ILE . . . . . 0.871 HG21 HD11 ' A' ' 24' ' ' LEU . 0.7 OUTLIER -67.7 -52.85 36.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 -179.955 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 78' ' ' LYS . . . . . 0.465 ' CG ' ' HA ' ' A' ' 75' ' ' ASP . 0.0 OUTLIER -54.94 -28.1 48.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 0.0 109.329 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 79' ' ' ASP . . . . . 0.487 ' O ' ' CB ' ' A' ' 83' ' ' SER . 18.6 m-20 -73.92 -44.54 54.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.135 . . . . 0.0 109.299 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -66.29 -39.8 89.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.128 . . . . 0.0 109.268 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 0.761 ' HE1' HD11 ' A' ' 30' ' ' LEU . 3.3 m-85 -65.89 -48.03 72.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.11 . . . . 0.0 111.003 -180.0 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 57.1 mm-40 -75.46 -24.07 56.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 110.324 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.487 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 5.6 m -70.67 -47.76 58.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 110.015 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 84' ' ' TYR . . . . . 0.725 ' CE2' HG23 ' A' ' 40' ' ' ILE . 77.8 m-85 -104.09 4.77 34.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 111.004 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 85' ' ' CYS . . . . . 0.474 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -45.0 122.61 3.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 108.305 179.989 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 103.37 2.96 47.68 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.514 1.134 . . . . 0.0 110.98 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 50.3 mt -112.19 113.42 44.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.518 0.775 . . . . 0.0 109.309 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 26.4 t0 -116.05 -7.53 11.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.442 1.089 . . . . 0.0 109.333 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.258 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 11.8 tt0 . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 110.294 -0.261 . . . . 0.0 110.294 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 10.5 tp10 -53.16 -45.34 68.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.127 . . . . 0.0 110.293 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 18' ' ' GLN . . . . . 0.407 ' HG2' ' N ' ' A' ' 19' ' ' TRP . 3.5 pt20 -62.16 -33.38 74.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 110.307 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' TRP . . . . . 0.407 ' N ' ' HG2' ' A' ' 18' ' ' GLN . 80.8 t90 -65.17 -32.74 74.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 108.027 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.609 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -70.48 -49.15 51.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 109.285 179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 26.2 mmm -50.86 -20.96 1.46 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.557 1.16 . . . . 0.0 110.982 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.433 ' O ' ' N ' ' A' ' 26' ' ' GLY . 65.3 mt-30 -44.09 -76.81 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.568 1.168 . . . . 0.0 110.289 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.661 HG22 HD11 ' A' ' 53' ' ' LEU . 5.1 m -66.32 -57.21 7.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 110.409 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.899 HD11 HG21 ' A' ' 77' ' ' ILE . 3.0 tt -36.35 -67.62 0.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 25' ' ' MET . . . . . 0.765 ' N ' HD23 ' A' ' 24' ' ' LEU . 1.0 OUTLIER -73.13 -22.94 60.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 0.0 111.012 179.954 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.433 ' N ' ' O ' ' A' ' 22' ' ' GLN . . . -71.0 -8.45 64.52 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.514 1.134 . . . . 0.0 111.036 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 27' ' ' SER . . . . . 0.456 ' OG ' HG23 ' A' ' 29' ' ' VAL . 1.0 OUTLIER -63.54 -8.71 10.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 0.751 . . . . 0.0 110.004 179.985 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.56 7.71 55.43 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.506 1.129 . . . . 0.0 110.993 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.782 HG21 ' HB2' ' A' ' 50' ' ' ALA . 8.2 t -73.48 -47.06 46.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.516 0.774 . . . . 0.0 109.28 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.969 HD13 HG21 ' A' ' 40' ' ' ILE . 17.5 mt -102.41 177.92 4.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.103 . . . . 0.0 109.331 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.854 ' HB3' ' HB2' ' A' ' 41' ' ' LEU . . . -125.08 130.7 52.78 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.453 ' HA ' ' NE ' ' A' ' 32' ' ' ARG . 1.7 mmp_? -98.7 130.35 45.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 0.0 110.31 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.552 ' SG ' HD11 ' A' ' 41' ' ' LEU . 7.7 m -90.49 124.0 34.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 108.301 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 10.9 ptp85 -74.34 -1.73 22.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 110.311 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 35' ' ' ILE . . . . . 0.737 HG22 ' CD2' ' A' ' 36' ' ' HIS . 3.6 mp -105.61 -19.51 6.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 36' ' ' HIS . . . . . 0.737 ' CD2' HG22 ' A' ' 35' ' ' ILE . 0.0 OUTLIER -157.74 138.27 12.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 0.0 109.616 179.958 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -97.85 -11.67 22.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.105 . . . . 0.0 109.27 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.4 p30 -93.52 11.03 30.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.302 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.449 ' O ' ' NH2' ' A' ' 32' ' ' ARG . 1.4 t -124.61 116.6 47.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 109.312 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 40' ' ' ILE . . . . . 1.04 HD12 ' CE2' ' A' ' 84' ' ' TYR . 20.4 mt -113.38 141.62 28.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 41' ' ' LEU . . . . . 0.854 ' HB2' ' HB3' ' A' ' 31' ' ' ALA . 1.8 mt -114.75 143.97 44.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 34.5 t0 -86.05 115.78 23.85 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.503 1.127 . . . . 0.0 109.283 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 46.7 m -65.05 -44.44 89.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.987 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.31 21.79 10.41 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.482 1.114 . . . . 0.0 111.023 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 6.0 m-80 -110.04 170.97 7.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 0.77 . . . . 0.0 109.279 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -51.24 111.62 0.6 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.3 -21.61 56.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.244 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 13.2 t -52.69 -35.52 55.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.133 . . . . 0.0 110.039 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 7.7 t -58.2 -48.27 80.87 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 109.994 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.782 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -64.51 -39.9 94.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 109.261 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.633 ' O ' HG23 ' A' ' 55' ' ' THR . 11.2 m-85 -59.6 -47.26 86.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.969 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 74.7 tttt -60.06 -49.78 76.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.329 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 0.661 HD11 HG22 ' A' ' 23' ' ' THR . 1.6 tm? -65.26 -28.34 69.28 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 109.299 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 54' ' ' GLY . . . . . 0.839 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -69.0 -50.75 32.54 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.471 1.107 . . . . 0.0 110.969 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.819 HG22 HD11 ' A' ' 70' ' ' LEU . 69.3 p -63.61 -34.05 76.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.571 0.806 . . . . 0.0 110.366 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 77.3 t80 -65.01 -52.04 58.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.44 1.087 . . . . 0.0 111.056 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 2.9 tp -65.52 -49.31 69.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 58' ' ' TYR . . . . . 0.954 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 9.7 m-85 -63.19 -28.17 69.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.143 . . . . 0.0 110.958 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 2.2 tp60 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 110.298 179.967 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.819 HD11 HG22 ' A' ' 55' ' ' THR . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.346 -0.613 . . . . 0.0 109.346 . . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -52.25 -31.9 34.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 110.403 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 72' ' ' GLU . . . . . 0.518 ' O ' ' HB2' ' A' ' 76' ' ' ALA . 21.2 tt0 -67.93 -38.02 82.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 110.271 -179.946 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 73' ' ' ALA . . . . . 0.954 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -73.14 -51.88 16.25 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.529 1.143 . . . . 0.0 109.329 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 74' ' ' ARG . . . . . 0.438 ' CG ' ' N ' ' A' ' 75' ' ' ASP . 5.3 ptp180 -59.83 -38.18 81.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.248 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 75' ' ' ASP . . . . . 0.438 ' N ' ' CG ' ' A' ' 74' ' ' ARG . 3.3 m-20 -76.13 -29.4 57.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.31 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.518 ' HB2' ' O ' ' A' ' 72' ' ' GLU . . . -61.47 -51.75 67.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 77' ' ' ILE . . . . . 0.899 HG21 HD11 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -71.19 -35.16 57.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.128 . . . . 0.0 109.313 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 78' ' ' LYS . . . . . 0.467 ' O ' ' CD ' ' A' ' 78' ' ' LYS . 0.0 OUTLIER -68.86 -28.52 66.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.354 179.957 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 79' ' ' ASP . . . . . 0.431 ' N ' ' O ' ' A' ' 75' ' ' ASP . 6.6 t70 -74.89 -51.29 14.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 80' ' ' ALA . . . . . 0.58 ' O ' ' CD2' ' A' ' 84' ' ' TYR . . . -61.65 -46.3 90.35 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 0.656 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.6 m-85 -61.79 -41.43 97.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.15 . . . . 0.0 111.018 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 33.3 tt0 -71.75 -24.37 61.76 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.317 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 29.3 t -78.0 -47.53 18.25 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 109.997 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 84' ' ' TYR . . . . . 1.04 ' CE2' HD12 ' A' ' 40' ' ' ILE . 22.6 m-85 -95.6 5.25 51.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 110.988 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 85' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -52.21 141.7 18.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.475 1.109 . . . . 0.0 108.315 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 89.02 -10.35 73.25 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.47 1.106 . . . . 0.0 110.996 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 7.1 mt -106.8 112.78 41.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.471 0.748 . . . . 0.0 109.295 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -121.15 -0.92 9.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 0.0 109.341 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 34.0 m-20 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.138 . . . . 0.0 109.278 -179.992 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.349 -0.241 . . . . 0.0 110.349 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 20.1 pt-20 -63.27 -32.96 74.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 110.308 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 15.0 mm100 -56.34 -37.62 70.24 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.493 1.12 . . . . 0.0 110.293 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 19.8 t90 -67.47 -47.3 70.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 108.014 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 1.065 ' HB1' HD11 ' A' ' 57' ' ' LEU . . . -61.88 -31.17 71.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 87.7 mtp -70.18 -12.25 61.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 110.991 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.434 ' O ' ' N ' ' A' ' 26' ' ' GLY . 0.6 OUTLIER -51.37 -74.17 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 0.0 110.302 -179.993 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.65 ' OG1' HD11 ' A' ' 53' ' ' LEU . 2.4 t -58.28 -56.16 25.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 110.358 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.858 ' HA ' HD12 ' A' ' 53' ' ' LEU . 0.8 OUTLIER -37.24 -61.8 0.55 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 0.0 109.317 -180.0 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 25' ' ' MET . . . . . 0.813 ' HB2' HD12 ' A' ' 30' ' ' LEU . 1.1 ptm -72.71 -23.72 60.9 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.493 1.121 . . . . 0.0 110.96 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 23' ' ' THR . . . -71.88 -9.64 71.06 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.484 1.115 . . . . 0.0 111.03 179.949 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 31.0 t -62.98 -10.65 14.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 0.785 . . . . 0.0 110.009 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 97.78 4.68 57.85 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.486 1.116 . . . . 0.0 110.965 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.439 HG21 ' N ' ' A' ' 50' ' ' ALA . 43.2 t -73.66 -46.35 48.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.563 0.802 . . . . 0.0 109.322 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 1.013 HD11 ' CE1' ' A' ' 81' ' ' TYR . 83.3 mt -98.57 177.89 5.18 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 109.313 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -126.04 134.1 51.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.137 . . . . 0.0 109.282 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.409 ' HG2' ' N ' ' A' ' 33' ' ' CYS . 0.1 OUTLIER -121.63 138.32 54.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.093 . . . . 0.0 110.325 179.998 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.517 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 1.7 t -80.87 138.32 36.18 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.146 . . . . 0.0 108.272 -179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 18.8 ptp180 -66.35 -10.16 40.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 110.283 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 35' ' ' ILE . . . . . 0.428 ' C ' ' ND1' ' A' ' 36' ' ' HIS . 50.9 mt -100.81 -8.24 9.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.564 1.165 . . . . 0.0 109.295 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 36' ' ' HIS . . . . . 0.517 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 0.2 OUTLIER -148.31 113.12 5.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.535 1.147 . . . . 0.0 109.594 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 5.6 t30 -97.56 -8.54 28.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.309 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 7.8 m-20 -99.68 -2.91 34.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.331 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.461 ' CG1' ' HB2' ' A' ' 36' ' ' HIS . 0.4 OUTLIER -95.97 144.56 9.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.284 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 40' ' ' ILE . . . . . 0.948 HG23 ' CD2' ' A' ' 84' ' ' TYR . 0.0 OUTLIER -126.04 123.62 64.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 179.923 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 41' ' ' LEU . . . . . 0.411 HD22 ' HA ' ' A' ' 89' ' ' ASP . 2.5 mp -113.74 136.5 52.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.148 . . . . 0.0 109.322 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 42' ' ' ASP . . . . . 0.458 ' CB ' ' HA ' ' A' ' 85' ' ' CYS . 3.3 t70 -80.44 111.3 16.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.307 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 2.2 t -83.19 -39.5 20.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.43 1.081 . . . . 0.0 109.987 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.5 21.76 10.29 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.434 1.084 . . . . 0.0 111.023 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 45' ' ' ASN . . . . . 0.418 ' O ' ' N ' ' A' ' 47' ' ' ALA . 3.4 m120 -85.78 178.36 7.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 0.745 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 27.8 m-20 -50.45 94.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.295 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.682 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -64.66 -22.93 67.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 109.302 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 38.3 t -66.72 -32.13 73.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.117 . . . . 0.0 110.049 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.1 m -65.78 -44.67 85.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.569 1.168 . . . . 0.0 110.029 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.507 ' CB ' ' OH ' ' A' ' 81' ' ' TYR . . . -66.31 -50.36 63.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.14 . . . . 0.0 109.294 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.682 ' CZ ' ' HB1' ' A' ' 47' ' ' ALA . 17.6 m-30 -52.17 -47.0 65.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.559 1.162 . . . . 0.0 111.044 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 52' ' ' LYS . . . . . 0.529 ' O ' HG22 ' A' ' 55' ' ' THR . 0.5 OUTLIER -60.72 -47.57 85.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.319 179.99 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 0.858 HD12 ' HA ' ' A' ' 24' ' ' LEU . 2.0 tm? -63.28 -28.46 70.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.113 . . . . 0.0 109.326 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 54' ' ' GLY . . . . . 0.853 ' CA ' HD12 ' A' ' 24' ' ' LEU . . . -66.05 -55.34 19.57 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.525 1.14 . . . . 0.0 110.992 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.882 ' HB ' HD11 ' A' ' 70' ' ' LEU . 1.7 t -58.03 -42.62 85.72 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 0.772 . . . . 0.0 110.356 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 88.8 t80 -62.61 -42.34 99.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.564 1.165 . . . . 0.0 111.008 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 1.065 HD11 ' HB1' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -76.16 -24.99 54.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.433 1.083 . . . . 0.0 109.267 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 58' ' ' TYR . . . . . 0.72 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 8.3 m-85 -80.8 -29.29 36.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 111.03 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 5.9 tp-100 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.16 . . . . 0.0 110.29 -179.97 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.882 HD11 ' HB ' ' A' ' 55' ' ' THR . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 2.5 m -52.05 -33.22 37.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.097 . . . . 0.0 110.429 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 25.8 mt-10 -60.75 -50.66 72.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 110.305 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 73' ' ' ALA . . . . . 0.72 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -59.71 -52.23 66.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.567 1.167 . . . . 0.0 109.339 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 74' ' ' ARG . . . . . . . . . . . . . 49.8 mtp180 -52.82 -34.6 54.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.126 . . . . 0.0 110.272 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 75' ' ' ASP . . . . . 0.501 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 40.4 t0 -75.63 -29.93 59.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 109.352 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.436 ' C ' HD13 ' A' ' 77' ' ' ILE . . . -65.03 -41.43 95.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.319 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 77' ' ' ILE . . . . . 0.83 HD13 ' N ' ' A' ' 77' ' ' ILE . 0.7 OUTLIER -76.65 -47.66 28.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 5.3 ttmm -63.25 -28.31 69.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.301 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 79' ' ' ASP . . . . . 0.501 ' CB ' ' O ' ' A' ' 75' ' ' ASP . 5.8 t70 -74.13 -48.7 27.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.14 . . . . 0.0 109.304 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -60.33 -44.31 95.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 109.336 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 1.013 ' CE1' HD11 ' A' ' 30' ' ' LEU . 4.8 m-85 -62.79 -44.57 95.83 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.498 1.124 . . . . 0.0 110.998 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 11.4 tm-20 -74.67 -23.79 58.7 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.47 1.106 . . . . 0.0 110.277 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.42 ' N ' ' O ' ' A' ' 79' ' ' ASP . 54.1 p -80.64 -33.11 35.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 110.017 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 84' ' ' TYR . . . . . 0.948 ' CD2' HG23 ' A' ' 40' ' ' ILE . 33.7 m-85 -109.38 5.54 23.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 111.028 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 85' ' ' CYS . . . . . 0.523 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -66.03 141.39 58.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 108.313 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.82 -18.28 34.67 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.483 1.115 . . . . 0.0 110.98 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -126.59 120.25 55.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.497 0.763 . . . . 0.0 109.285 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -113.71 -14.14 12.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 0.0 109.308 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 89' ' ' ASP . . . . . 0.411 ' HA ' HD22 ' A' ' 41' ' ' LEU . 26.1 p30 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.284 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 18.9 mt-30 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 15.0 mm-40 -71.1 -47.81 55.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.246 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 4.8 pt20 -61.8 -30.98 71.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 110.272 -179.93 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 20.3 t90 -66.46 -38.35 87.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 108.016 179.944 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -62.85 -28.06 69.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.303 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' MET . . . . . 0.7 ' HG3' HD22 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -58.46 -14.13 7.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 0.0 110.988 -179.993 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.444 ' O ' ' N ' ' A' ' 26' ' ' GLY . 16.4 tt0 -38.81 -83.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 110.277 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.578 HG22 HD11 ' A' ' 53' ' ' LEU . 73.3 m -59.9 -56.21 24.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 0.0 110.434 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.9 HD23 ' N ' ' A' ' 25' ' ' MET . 2.3 tt -31.94 -70.05 0.07 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 25' ' ' MET . . . . . 0.9 ' N ' HD23 ' A' ' 24' ' ' LEU . 3.0 ppp? -73.85 -22.99 59.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 0.0 111.006 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.444 ' N ' ' O ' ' A' ' 22' ' ' GLN . . . -67.01 -8.76 51.2 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.495 1.122 . . . . 0.0 111.048 179.943 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 95.0 p -62.78 -10.31 12.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 0.761 . . . . 0.0 109.978 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.17 14.26 39.63 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.52 1.137 . . . . 0.0 111.001 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.773 HG21 ' H ' ' A' ' 50' ' ' ALA . 2.7 t -73.63 -46.65 47.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.527 0.781 . . . . 0.0 109.265 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.762 HD22 HG23 ' A' ' 40' ' ' ILE . 19.1 mt -96.1 177.83 5.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.31 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.725 ' HB3' ' HB2' ' A' ' 41' ' ' LEU . . . -121.8 130.95 53.79 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.531 1.144 . . . . 0.0 109.36 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.434 ' NH1' ' HB2' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -125.68 142.6 51.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 110.329 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.4 ' O ' ' O ' ' A' ' 36' ' ' HIS . 26.6 t -70.28 138.6 51.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.123 . . . . 0.0 108.305 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 34' ' ' ARG . . . . . 0.549 ' HG2' HD12 ' A' ' 35' ' ' ILE . 28.0 ptt85 -57.31 -16.67 9.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 110.27 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 35' ' ' ILE . . . . . 0.549 HD12 ' HG2' ' A' ' 34' ' ' ARG . 4.6 mp -103.23 -18.33 6.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 109.306 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 36' ' ' HIS . . . . . 0.4 ' O ' ' O ' ' A' ' 33' ' ' CYS . 0.9 OUTLIER -128.86 113.36 15.17 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 109.647 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 3.3 p-10 -96.36 -8.48 32.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 82.3 m-20 -99.31 10.04 42.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.286 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.646 HG12 HD13 ' A' ' 41' ' ' LEU . 3.5 t -98.53 150.22 5.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.452 1.095 . . . . 0.0 109.322 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 40' ' ' ILE . . . . . 0.762 HG23 HD22 ' A' ' 30' ' ' LEU . 38.3 mt -126.0 127.75 71.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 41' ' ' LEU . . . . . 0.725 ' HB2' ' HB3' ' A' ' 31' ' ' ALA . 9.9 mp -126.11 136.37 52.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 42' ' ' ASP . . . . . 0.447 ' OD1' ' N ' ' A' ' 87' ' ' ILE . 0.8 OUTLIER -78.66 115.82 18.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.286 -179.964 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 11.2 t -97.17 -38.78 9.58 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 109.971 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 95.56 28.59 9.48 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.456 1.098 . . . . 0.0 110.987 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 15.6 p30 -99.09 170.46 8.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 0.766 . . . . 0.0 109.286 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 3.5 t70 -53.18 103.73 0.08 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.159 . . . . 0.0 109.31 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.46 -18.74 58.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 0.0 109.301 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 5.6 t -56.36 -31.81 64.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.555 1.159 . . . . 0.0 110.004 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 31.8 m -60.69 -51.14 70.65 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.106 . . . . 0.0 109.98 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.773 ' H ' HG21 ' A' ' 29' ' ' VAL . . . -64.82 -38.18 90.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.258 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.9 ' O ' HG23 ' A' ' 55' ' ' THR . 19.7 m-85 -66.65 -34.04 76.99 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.558 1.161 . . . . 0.0 110.993 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.41 -50.28 53.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 109.268 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 0.578 HD11 HG22 ' A' ' 23' ' ' THR . 2.3 tm? -71.04 -27.92 64.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 109.303 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 54' ' ' GLY . . . . . 0.814 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -70.22 -50.38 27.99 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.443 1.089 . . . . 0.0 110.987 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.9 HG23 ' O ' ' A' ' 51' ' ' TYR . 57.5 p -62.99 -43.16 99.55 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 0.76 . . . . 0.0 110.387 179.937 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 37.3 t80 -62.58 -42.11 99.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 0.0 111.009 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 2.3 tp -76.37 -28.03 56.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 109.331 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 58' ' ' TYR . . . . . 0.883 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 3.1 m-85 -79.64 -27.38 40.92 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 110.976 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 7.6 tt0 . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.106 . . . . 0.0 110.314 -179.989 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.868 HD11 HG22 ' A' ' 55' ' ' THR . 3.7 tp . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 18.4 m -52.24 -32.57 37.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.587 1.18 . . . . 0.0 110.399 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 12.2 tp10 -60.45 -45.13 94.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 0.0 110.308 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 73' ' ' ALA . . . . . 0.883 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -66.59 -51.28 58.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.578 1.174 . . . . 0.0 109.323 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 74' ' ' ARG . . . . . . . . . . . . . 51.5 ttp85 -55.45 -36.67 66.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 110.274 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 75' ' ' ASP . . . . . 0.466 ' HA ' ' CD ' ' A' ' 78' ' ' LYS . 20.1 t70 -76.0 -30.62 58.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 109.318 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -64.94 -43.37 92.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 179.962 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 77' ' ' ILE . . . . . 0.774 HG12 HD11 ' A' ' 24' ' ' LEU . 3.3 mt -72.59 -49.23 42.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.142 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 78' ' ' LYS . . . . . 0.466 ' CD ' ' HA ' ' A' ' 75' ' ' ASP . 0.0 OUTLIER -62.2 -28.94 70.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.968 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 79' ' ' ASP . . . . . 0.424 ' CB ' ' O ' ' A' ' 75' ' ' ASP . 13.3 m-20 -69.13 -51.21 40.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -65.71 -33.63 76.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.448 1.093 . . . . 0.0 109.304 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 0.733 ' CE1' HG22 ' A' ' 77' ' ' ILE . 3.5 m-30 -65.21 -53.23 47.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 111.019 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 34.5 tt0 -69.02 -32.79 72.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 110.299 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 4.2 t -60.08 -47.61 85.16 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.998 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 84' ' ' TYR . . . . . 0.567 ' CD2' ' HB ' ' A' ' 40' ' ' ILE . 30.5 m-85 -92.76 -11.69 33.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 110.983 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 85' ' ' CYS . . . . . 0.453 ' N ' ' O ' ' A' ' 81' ' ' TYR . 7.4 t -47.58 142.14 4.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 108.33 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 104.4 -1.23 43.14 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.457 1.098 . . . . 0.0 110.968 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 87' ' ' ILE . . . . . 0.517 HD11 ' O ' ' A' ' 40' ' ' ILE . 1.3 pt -126.65 101.86 8.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.573 0.808 . . . . 0.0 109.262 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 9.4 p-10 -99.07 -10.1 23.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 40.7 t0 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 179.986 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 35.9 mt-30 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.253 -0.277 . . . . 0.0 110.253 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.676 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 8.6 mm-40 -55.62 -40.76 72.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 110.309 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 6.6 tp60 -57.19 -43.53 82.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.481 1.113 . . . . 0.0 110.316 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 7.3 t90 -54.2 -32.37 55.45 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.961 -1.125 . . . . 0.0 107.961 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.676 ' HB3' ' O ' ' A' ' 17' ' ' GLU . . . -57.63 -36.38 71.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.118 . . . . 0.0 109.294 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 21' ' ' MET . . . . . 0.703 ' HG3' HD22 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -61.11 -12.5 12.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.491 1.119 . . . . 0.0 110.984 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 30.6 tt0 -45.64 -73.02 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 110.329 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 23' ' ' THR . . . . . 1.048 HG22 HD11 ' A' ' 53' ' ' LEU . 91.7 m -71.26 -53.02 15.77 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.098 . . . . 0.0 110.387 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.944 HD12 ' HA3' ' A' ' 54' ' ' GLY . 1.6 tt -36.93 -59.78 0.67 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 109.277 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 25' ' ' MET . . . . . 0.726 ' N ' HD23 ' A' ' 24' ' ' LEU . 2.7 ptm -72.52 -31.34 65.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 110.973 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -66.67 -8.9 49.64 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.513 1.133 . . . . 0.0 110.957 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -66.62 -6.5 15.6 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.557 0.798 . . . . 0.0 109.951 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.38 6.1 56.73 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.487 1.117 . . . . 0.0 110.999 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.635 HG21 ' N ' ' A' ' 50' ' ' ALA . 79.7 t -73.42 -46.41 49.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.476 0.751 . . . . 0.0 109.312 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 1.001 HD11 ' CE1' ' A' ' 81' ' ' TYR . 83.6 mt -103.78 178.6 4.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 109.256 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -129.76 137.69 50.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.14 . . . . 0.0 109.317 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 5.2 ptm180 -125.13 142.24 51.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 110.3 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.592 ' SG ' HG22 ' A' ' 35' ' ' ILE . 8.3 t -70.34 138.54 51.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 108.334 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 13.8 ptt-85 -55.56 -18.26 7.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.128 . . . . 0.0 110.329 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 35' ' ' ILE . . . . . 0.88 HG23 ' CD2' ' A' ' 36' ' ' HIS . 0.0 OUTLIER -103.57 -19.58 6.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.528 1.143 . . . . 0.0 109.308 179.983 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 36' ' ' HIS . . . . . 0.88 ' CD2' HG23 ' A' ' 35' ' ' ILE . 3.2 m80 -118.47 104.33 10.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.634 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 6.4 m-20 -97.7 -21.59 16.92 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -89.97 -13.56 35.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.424 ' HB ' ' CB ' ' A' ' 36' ' ' HIS . 11.6 t -86.34 155.57 3.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 109.319 179.95 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 40' ' ' ILE . . . . . 0.816 HG23 ' CD2' ' A' ' 84' ' ' TYR . 0.0 OUTLIER -124.78 138.53 53.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 179.988 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 41' ' ' LEU . . . . . 0.553 ' N ' HD13 ' A' ' 40' ' ' ILE . 1.5 mt -129.57 136.69 50.11 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.525 1.141 . . . . 0.0 109.268 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 42' ' ' ASP . . . . . 0.42 ' O ' ' CB ' ' A' ' 88' ' ' ASP . 10.6 t70 -77.36 126.17 30.49 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 109.326 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 1.7 t -102.0 -36.3 8.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.562 1.164 . . . . 0.0 109.973 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 92.8 30.72 9.27 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.499 1.124 . . . . 0.0 110.973 179.951 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 31.0 m120 -99.91 172.79 7.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 0.768 . . . . 0.0 109.298 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -56.29 110.54 0.78 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 109.288 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.499 ' HB1' ' CE1' ' A' ' 51' ' ' TYR . . . -73.64 -11.32 60.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.106 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 1.4 m -53.37 -31.8 46.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.125 . . . . 0.0 110.022 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 49' ' ' SER . . . . . 0.451 ' HB2' HG22 ' A' ' 29' ' ' VAL . 0.7 OUTLIER -67.56 -46.68 71.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.971 179.997 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.652 ' HB1' HD21 ' A' ' 24' ' ' LEU . . . -69.79 -29.14 66.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 109.319 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.499 ' CE1' ' HB1' ' A' ' 47' ' ' ALA . 8.6 m-30 -71.86 -47.4 53.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 111.031 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 52' ' ' LYS . . . . . 0.425 ' O ' HG22 ' A' ' 55' ' ' THR . 43.2 tttm -69.55 -49.81 50.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.428 1.08 . . . . 0.0 109.31 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 1.048 HD11 HG22 ' A' ' 23' ' ' THR . 0.0 OUTLIER -67.15 -38.89 86.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 179.972 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 54' ' ' GLY . . . . . 0.944 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -60.36 -51.37 59.18 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.481 1.113 . . . . 0.0 110.992 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.48 ' HB ' HD13 ' A' ' 70' ' ' LEU . 1.5 t -65.77 -33.86 76.83 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 0.751 . . . . 0.0 110.392 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 11.0 t80 -59.24 -52.09 67.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.437 1.086 . . . . 0.0 110.978 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.494 HD12 ' HA ' ' A' ' 57' ' ' LEU . 10.1 tp -71.63 -49.26 41.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.343 179.95 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 58' ' ' TYR . . . . . 0.597 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 3.7 m-85 -51.76 -32.36 30.56 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.997 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 9.1 tm0? . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 110.335 179.967 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.644 HD12 ' O ' ' A' ' 70' ' ' LEU . 4.6 tp . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 2.1 t -51.82 -35.39 44.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.146 . . . . 0.0 110.434 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 13.9 tt0 -62.36 -50.73 70.44 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.544 1.152 . . . . 0.0 110.328 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 73' ' ' ALA . . . . . 0.597 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -62.19 -51.71 66.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 74' ' ' ARG . . . . . 0.524 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 23.8 ttm180 -60.98 -30.62 70.37 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.154 . . . . 0.0 110.267 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 13.8 m-20 -71.04 -35.32 71.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.466 1.104 . . . . 0.0 109.268 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.49 -51.48 56.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 109.28 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 77' ' ' ILE . . . . . 0.773 HG21 HD11 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -70.55 -30.8 44.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.432 1.082 . . . . 0.0 109.314 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 78' ' ' LYS . . . . . 0.524 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 14.5 tppt? -66.62 -39.82 88.49 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.309 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 79' ' ' ASP . . . . . 0.443 ' O ' ' N ' ' A' ' 83' ' ' SER . 0.6 OUTLIER -74.48 -46.33 40.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.324 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -58.5 -50.88 72.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 109.314 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 1.001 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.5 m-85 -58.65 -45.77 88.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 1.137 . . . . 0.0 111.014 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.9 tm-20 -72.04 -23.57 61.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.349 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.443 ' N ' ' O ' ' A' ' 79' ' ' ASP . 72.9 p -79.72 -34.97 39.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 110.015 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 84' ' ' TYR . . . . . 0.816 ' CD2' HG23 ' A' ' 40' ' ' ILE . 33.6 m-85 -103.94 0.18 29.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 110.998 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 85' ' ' CYS . . . . . 0.47 ' N ' ' O ' ' A' ' 81' ' ' TYR . 28.7 p -47.87 134.78 12.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 108.267 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 89.31 -1.28 82.14 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.491 1.119 . . . . 0.0 111.012 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 87' ' ' ILE . . . . . 0.421 HD12 ' HA ' ' A' ' 84' ' ' TYR . 20.4 mt -119.58 94.18 2.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.486 0.757 . . . . 0.0 109.298 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 88' ' ' ASP . . . . . 0.42 ' CB ' ' O ' ' A' ' 42' ' ' ASP . 0.0 OUTLIER -109.74 -19.57 13.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 1.106 . . . . 0.0 109.31 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 17.2 m-20 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 109.266 -179.99 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 50.0 mt-30 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 13.1 tt0 -68.57 -47.13 67.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 110.307 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 16.5 tt0 -56.11 -32.31 64.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.127 . . . . 0.0 110.294 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 6.5 t90 -60.61 -32.9 72.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 108.042 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.489 ' HA ' ' CD2' ' A' ' 57' ' ' LEU . . . -73.99 -45.7 48.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 109.305 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 21' ' ' MET . . . . . 0.512 ' HE1' HD12 ' A' ' 40' ' ' ILE . 17.2 mmm -53.17 -36.64 61.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.108 . . . . 0.0 111.029 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.419 ' C ' ' O ' ' A' ' 21' ' ' MET . 20.1 mt-30 -37.38 -75.56 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.131 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.561 HG23 HD11 ' A' ' 53' ' ' LEU . 1.3 t -57.47 -42.21 82.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.38 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.972 ' HA ' HD12 ' A' ' 53' ' ' LEU . 1.6 tp -38.56 -78.13 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.59 1.181 . . . . 0.0 109.329 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 25' ' ' MET . . . . . 0.575 ' HE1' ' HB ' ' A' ' 40' ' ' ILE . 1.3 ptp -61.01 -26.54 67.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.483 1.114 . . . . 0.0 110.98 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -58.21 -23.18 52.2 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.526 1.141 . . . . 0.0 110.967 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 3.3 t -63.69 -8.99 11.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 0.742 . . . . 0.0 109.979 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.66 12.35 44.36 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.479 1.112 . . . . 0.0 111.061 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 1.012 HG11 ' HB2' ' A' ' 50' ' ' ALA . 74.5 t -74.22 -47.25 41.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.519 0.776 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.744 HD11 ' CE1' ' A' ' 81' ' ' TYR . 13.0 mt -106.55 178.86 4.44 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.147 . . . . 0.0 109.287 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -115.95 131.41 56.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 109.348 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -125.21 147.93 48.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 110.281 -179.93 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.435 ' CB ' ' ND1' ' A' ' 36' ' ' HIS . 6.8 m -90.2 132.14 35.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.095 . . . . 0.0 108.256 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 8.6 tpp85 -55.53 -27.66 50.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 110.334 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 35' ' ' ILE . . . . . 0.677 HG23 ' CD2' ' A' ' 36' ' ' HIS . 3.0 tt -91.38 -19.64 7.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.105 . . . . 0.0 109.322 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 36' ' ' HIS . . . . . 0.677 ' CD2' HG23 ' A' ' 35' ' ' ILE . 0.6 OUTLIER -116.53 104.02 11.0 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.589 179.966 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 3.3 m120 -97.25 -24.97 15.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 52.7 m-20 -97.85 22.27 9.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 43.1 t -122.32 144.3 32.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.283 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 40' ' ' ILE . . . . . 0.751 HG23 ' CD2' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -126.06 118.35 51.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 109.327 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 7.7 mt -109.78 136.47 49.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.12 . . . . 0.0 109.303 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 42' ' ' ASP . . . . . 0.451 ' HA ' ' CD2' ' A' ' 30' ' ' LEU . 7.4 t0 -66.23 121.82 16.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.297 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 43' ' ' SER . . . . . 0.565 ' H ' HD23 ' A' ' 30' ' ' LEU . 8.5 t -99.03 -26.95 14.07 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.445 1.091 . . . . 0.0 110.013 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 74.13 18.6 79.77 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.464 1.103 . . . . 0.0 111.019 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 7.2 t30 -81.22 178.44 8.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 0.749 . . . . 0.0 109.326 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 65.3 m-20 -56.25 105.66 0.21 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.267 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.425 ' O ' ' CD2' ' A' ' 51' ' ' TYR . . . -69.22 -11.44 60.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 109.343 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 55.9 p -65.15 -51.79 59.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 110.026 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 49' ' ' SER . . . . . 0.479 ' HB2' HG22 ' A' ' 29' ' ' VAL . 0.9 OUTLIER -52.22 -41.31 62.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.134 . . . . 0.0 110.017 179.994 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 1.012 ' HB2' HG11 ' A' ' 29' ' ' VAL . . . -67.98 -50.03 58.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.27 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.566 ' O ' HG23 ' A' ' 55' ' ' THR . 6.2 m-85 -56.48 -33.17 65.7 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.489 1.118 . . . . 0.0 110.996 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -70.65 -49.42 47.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 109.327 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 0.972 HD12 ' HA ' ' A' ' 24' ' ' LEU . 3.4 tm? -64.72 -28.45 69.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.32 179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 54' ' ' GLY . . . . . 0.606 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -76.57 -44.37 16.33 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.53 1.144 . . . . 0.0 111.033 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.566 HG23 ' O ' ' A' ' 51' ' ' TYR . 2.6 p -63.22 -34.94 78.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 0.779 . . . . 0.0 110.384 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 23.7 t80 -73.34 -52.03 15.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.541 1.151 . . . . 0.0 110.987 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.519 HD13 HG21 ' A' ' 23' ' ' THR . 2.2 tp -59.37 -49.48 77.65 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.288 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 58' ' ' TYR . . . . . 0.739 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 10.5 m-85 -61.65 -40.39 94.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 0.0 111.007 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 59' ' ' GLN . . . . . 0.504 ' CG ' ' O ' ' A' ' 55' ' ' THR . 35.3 mm-40 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 110.313 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.446 HD21 HG22 ' A' ' 55' ' ' THR . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 24.1 m -57.33 -44.0 83.86 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.46 1.1 . . . . 0.0 110.364 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 22.1 mm-40 -58.34 -49.74 76.13 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.533 1.145 . . . . 0.0 110.299 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 73' ' ' ALA . . . . . 0.739 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -58.66 -51.27 70.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 0.0 109.281 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 74' ' ' ARG . . . . . 0.533 ' HG2' ' CE1' ' A' ' 51' ' ' TYR . 4.7 tmm_? -55.13 -33.74 63.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 110.299 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 8.7 t70 -75.48 -30.57 59.93 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.08 -47.3 74.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.123 . . . . 0.0 109.274 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 77' ' ' ILE . . . . . 0.718 HG21 HD21 ' A' ' 24' ' ' LEU . 10.3 mt -77.88 -34.68 19.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.449 1.093 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 78' ' ' LYS . . . . . 0.5 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 0.0 OUTLIER -69.2 -31.09 69.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 0.0 109.31 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 79' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -75.14 -50.02 17.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -59.76 -49.58 77.16 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 109.312 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 0.744 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.6 m-85 -60.57 -42.89 97.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.14 . . . . 0.0 111.017 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 30.2 tt0 -71.48 -24.47 62.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.142 . . . . 0.0 110.282 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 62.2 m -80.62 -36.47 32.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.098 . . . . 0.0 110.008 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 84' ' ' TYR . . . . . 0.751 ' CD2' HG23 ' A' ' 40' ' ' ILE . 45.2 m-85 -102.35 3.36 37.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.447 1.092 . . . . 0.0 111.001 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 85' ' ' CYS . . . . . 0.499 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.1 OUTLIER -71.35 142.31 50.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 108.315 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.96 -5.38 34.35 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.483 1.114 . . . . 0.0 110.983 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 87' ' ' ILE . . . . . 0.479 ' CG1' ' O ' ' A' ' 84' ' ' TYR . 9.9 pt -126.65 104.69 13.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.505 0.767 . . . . 0.0 109.316 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 2.9 p-10 -121.75 -0.9 9.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.336 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 19.2 m-20 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 179.995 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 6.0 pm0 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.321 -0.252 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 28.1 t0 -106.85 143.82 34.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 109.249 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.9 mp0 -73.08 -50.75 21.15 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 110.345 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 62.3 mm-40 -51.1 -34.72 31.71 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 110.325 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 52.7 mm-40 -69.07 -31.47 70.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 110.302 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 59.7 t90 -64.62 -40.88 96.25 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 108.026 179.939 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -55.33 -47.25 75.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 109.245 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 82.9 mtp -50.95 -32.3 20.46 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 0.0 111.016 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 16.0 tt0 -40.57 -72.03 0.07 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.563 1.165 . . . . 0.0 110.291 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.785 ' HB ' HD13 ' A' ' 57' ' ' LEU . 4.8 m -74.51 -56.15 5.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 110.383 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.81 HD12 ' HA3' ' A' ' 54' ' ' GLY . 4.8 tt -37.64 -64.48 0.38 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' MET . . . . . 0.518 ' N ' HD23 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -72.36 -29.52 63.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 110.978 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -67.14 -8.83 52.09 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.458 1.099 . . . . 0.0 110.994 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' SER . . . . . 0.905 ' CB ' HD13 ' A' ' 53' ' ' LEU . 0.9 OUTLIER -65.07 -8.94 18.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 0.767 . . . . 0.0 109.954 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.18 9.21 54.16 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.535 1.147 . . . . 0.0 111.034 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 1.013 HG21 ' HB2' ' A' ' 50' ' ' ALA . 68.6 t -73.29 -46.38 50.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.543 0.79 . . . . 0.0 109.298 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 1.102 HD11 ' CE1' ' A' ' 81' ' ' TYR . 54.3 mt -104.59 178.58 4.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.549 1.156 . . . . 0.0 109.286 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -124.15 131.59 53.55 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 109.264 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 23.3 ptt85 -125.2 152.15 44.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 110.278 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 36.9 t -89.9 137.67 32.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 108.292 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 34.9 ttt180 -60.93 -23.85 65.59 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.548 1.155 . . . . 0.0 110.269 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 94.0 mt -91.06 -19.58 7.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.267 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' HIS . . . . . 0.468 ' HB2' ' CG1' ' A' ' 39' ' ' VAL . 1.4 m-70 -124.58 104.41 8.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.631 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 1.8 m120 -96.66 -9.01 30.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 33.9 t0 -106.72 17.34 23.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 1.099 . . . . 0.0 109.264 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.468 ' CG1' ' HB2' ' A' ' 36' ' ' HIS . 0.3 OUTLIER -115.37 149.15 17.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 109.314 179.957 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 40' ' ' ILE . . . . . 0.846 HG23 ' CD1' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -125.97 126.47 69.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.317 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 2.3 mt -117.49 143.55 45.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 109.306 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -81.21 134.75 35.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 109.319 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 1.4 t -110.81 -42.66 3.97 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.524 1.14 . . . . 0.0 110.034 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 93.52 29.7 9.83 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.497 1.123 . . . . 0.0 111.003 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 14.2 t30 -95.51 175.34 6.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 0.776 . . . . 0.0 109.283 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -50.33 103.95 0.06 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.295 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.48 -29.83 57.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.319 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 74.4 m -51.95 -46.45 64.76 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.975 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 4.0 p -61.1 -44.03 97.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.971 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 1.013 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -57.68 -50.19 74.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.27 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.584 ' CE1' HG13 ' A' ' 77' ' ' ILE . 30.8 m-85 -53.96 -46.88 71.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 110.969 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 42.5 mttt -61.11 -49.67 76.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 109.313 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.905 HD13 ' CB ' ' A' ' 27' ' ' SER . 4.0 mt -57.97 -35.38 71.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 54' ' ' GLY . . . . . 0.81 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -65.07 -47.87 77.04 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.526 1.141 . . . . 0.0 111.018 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.867 ' OG1' HD21 ' A' ' 70' ' ' LEU . 1.1 m -67.16 -33.79 76.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 0.772 . . . . 0.0 110.375 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 2.4 t80 -62.44 -52.0 65.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.126 . . . . 0.0 111.021 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.785 HD13 ' HB ' ' A' ' 23' ' ' THR . 6.0 tt -69.65 -49.28 55.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.324 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' TYR . . . . . 0.576 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 1.5 m-85 -44.23 -51.49 8.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 110.996 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 37.2 tt0 -175.21 147.68 0.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 110.306 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.08 -179.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 1.104 . . . . 0.0 109.283 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 22.3 t70 -52.47 99.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.291 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 3.0 t-20 -97.23 17.09 18.04 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 11.8 p -52.38 100.28 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.133 . . . . 0.0 110.026 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -141.63 -175.69 4.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 108.309 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 13.3 m120 -57.53 -172.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.341 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.634 HD23 ' O ' ' A' ' 66' ' ' LEU . 5.2 tt -48.2 -24.73 1.24 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.275 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 6.1 t80 -37.96 -63.76 0.45 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 111.011 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 11.1 m-80 -93.17 125.08 37.58 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.308 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.4 m -115.55 119.67 36.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.134 . . . . 0.0 110.405 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.867 HD21 ' OG1' ' A' ' 55' ' ' THR . 0.4 OUTLIER -73.47 -19.55 60.92 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.536 1.148 . . . . 0.0 109.328 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 9.5 t -51.19 -31.57 20.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 110.42 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.9 tp10 -58.47 -51.3 70.45 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.485 1.116 . . . . 0.0 110.321 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 73' ' ' ALA . . . . . 0.615 ' O ' HD13 ' A' ' 77' ' ' ILE . . . -63.97 -51.73 62.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 109.288 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 74' ' ' ARG . . . . . 0.538 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 19.8 ttp180 -54.08 -35.82 62.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 75' ' ' ASP . . . . . 0.403 ' HA ' ' HB3' ' A' ' 78' ' ' LYS . 30.6 t0 -75.23 -29.43 60.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.262 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.42 ' HB3' ' O ' ' A' ' 73' ' ' ALA . . . -63.04 -51.87 65.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.094 . . . . 0.0 109.276 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 77' ' ' ILE . . . . . 0.669 HG21 HD11 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -76.69 -36.4 26.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 109.268 -179.973 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 78' ' ' LYS . . . . . 0.538 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 21.8 tptp -65.29 -30.6 71.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 109.294 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 79' ' ' ASP . . . . . 0.406 ' O ' ' N ' ' A' ' 83' ' ' SER . 6.3 t70 -77.15 -51.89 10.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 109.297 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -59.67 -46.24 89.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 109.336 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 1.102 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.1 m-85 -60.65 -49.71 76.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 110.963 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 18.5 tt0 -69.68 -24.36 63.58 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 110.329 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.406 ' N ' ' O ' ' A' ' 79' ' ' ASP . 2.8 m -69.7 -47.65 62.44 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 110.02 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 84' ' ' TYR . . . . . 0.846 ' CD1' HG23 ' A' ' 40' ' ' ILE . 61.8 m-85 -95.49 -4.82 44.22 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 0.0 111.052 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 85' ' ' CYS . . . . . 0.46 ' N ' ' O ' ' A' ' 81' ' ' TYR . 1.4 t -50.07 139.68 13.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 108.339 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 102.64 0.83 49.63 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.464 1.103 . . . . 0.0 111.018 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -126.3 120.72 57.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.451 0.736 . . . . 0.0 109.311 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 33.5 p-10 -110.12 -2.15 17.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -155.18 130.54 9.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.292 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 5.5 p -54.56 131.63 63.81 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.447 1.092 . . . . 0.0 108.291 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.442 ' O ' ' N ' ' A' ' 95' ' ' LYS . 18.3 Cg_endo -74.99 -20.62 16.7 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.5 1.79 . . . . 0.0 111.02 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 44.6 mm-40 -59.44 -49.64 77.01 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.489 1.118 . . . . 0.0 110.273 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 4.2 m -62.35 -33.45 74.74 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 108.283 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 1.9 t -82.04 -14.23 56.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.985 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 91' ' ' PRO . 27.2 tptp -102.34 -10.06 19.81 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.511 1.132 . . . . 0.0 109.309 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 21.4 t80 -128.36 -179.09 4.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 111.021 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 97' ' ' ILE . . . . . 0.549 ' N ' HD12 ' A' ' 97' ' ' ILE . 4.5 mp -99.07 139.81 20.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 109.342 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 10.7 t0 -95.95 102.5 14.3 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.46 1.1 . . . . 0.0 109.299 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 24.4 m-20 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.255 -179.947 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.444 ' HB2' ' CG ' ' A' ' 18' ' ' GLN . 2.2 m-20 -149.04 147.19 28.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 109.293 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 15.3 mm100 -73.92 -45.42 50.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -63.66 -35.98 82.32 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.27 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.444 ' CG ' ' HB2' ' A' ' 15' ' ' ASP . 63.3 mm-40 -58.13 -31.36 67.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 110.298 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 27.4 t90 -53.88 -40.66 66.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 0.0 108.026 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.636 ' HA ' HD22 ' A' ' 57' ' ' LEU . . . -63.72 -47.5 80.84 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.556 1.16 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -50.6 -32.1 17.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.135 . . . . 0.0 110.999 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -46.45 -72.51 0.05 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 1.098 . . . . 0.0 110.296 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.655 ' HB ' HD13 ' A' ' 57' ' ' LEU . 1.0 OUTLIER -75.08 -53.64 8.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 110.425 179.926 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.821 HD11 HG21 ' A' ' 77' ' ' ILE . 3.9 tt -37.75 -64.55 0.38 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.261 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' MET . . . . . 0.606 ' HB2' HD12 ' A' ' 30' ' ' LEU . 0.2 OUTLIER -73.64 -30.59 63.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 0.0 110.988 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -66.04 -8.82 44.67 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.455 1.097 . . . . 0.0 110.982 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' SER . . . . . 0.827 ' CB ' HD13 ' A' ' 53' ' ' LEU . 56.1 p -63.6 -10.74 20.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 0.771 . . . . 0.0 110.024 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 97.73 5.43 57.64 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.497 1.123 . . . . 0.0 111.018 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.807 HG11 ' HB2' ' A' ' 50' ' ' ALA . 53.8 t -73.09 -46.48 50.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.516 0.774 . . . . 0.0 109.264 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.973 HD11 ' CE1' ' A' ' 81' ' ' TYR . 95.6 mt -100.52 178.2 4.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.317 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.575 ' HB3' ' HB2' ' A' ' 41' ' ' LEU . . . -125.03 131.08 53.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 8.3 ttp180 -125.5 141.23 52.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.321 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.432 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 46.5 t -89.95 136.69 32.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 108.308 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 1.1 tmm_? -57.41 -24.12 53.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.094 . . . . 0.0 110.344 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 5.1 mp -92.05 -19.52 6.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.0 109.344 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 36' ' ' HIS . . . . . 0.432 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 2.8 m-70 -120.81 104.42 9.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.628 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 3.3 m-20 -97.55 -27.73 14.28 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.276 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -89.96 5.42 46.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.296 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.417 ' HB ' ' CB ' ' A' ' 36' ' ' HIS . 39.7 t -105.35 143.59 16.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.44 1.087 . . . . 0.0 109.315 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 40' ' ' ILE . . . . . 0.831 HG23 ' CD2' ' A' ' 84' ' ' TYR . 0.0 OUTLIER -125.53 123.89 65.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 109.279 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 41' ' ' LEU . . . . . 0.575 ' HB2' ' HB3' ' A' ' 31' ' ' ALA . 4.5 mt -112.68 158.27 20.24 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 48.0 t0 -94.78 136.53 34.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.337 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 43' ' ' SER . . . . . 0.437 ' CB ' ' O ' ' A' ' 29' ' ' VAL . 3.1 t -94.97 -43.31 8.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.45 1.094 . . . . 0.0 110.021 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.31 32.51 4.88 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.521 1.138 . . . . 0.0 111.035 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 4.4 t-20 -112.65 176.53 4.98 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 0.746 . . . . 0.0 109.258 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 33.2 p-10 -55.92 104.92 0.15 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.683 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -69.63 -22.83 63.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.138 . . . . 0.0 109.312 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 48' ' ' SER . . . . . 0.535 ' HA ' ' CD2' ' A' ' 51' ' ' TYR . 25.0 t -53.38 -41.23 65.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.042 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 22.3 t -61.92 -51.45 68.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.019 179.925 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.807 ' HB2' HG11 ' A' ' 29' ' ' VAL . . . -51.87 -41.8 62.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 109.301 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.683 ' CZ ' ' HB1' ' A' ' 47' ' ' ALA . 5.3 m-30 -62.04 -46.7 88.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 111.002 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 27.0 tptp -59.23 -46.85 87.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.827 HD13 ' CB ' ' A' ' 27' ' ' SER . 1.0 OUTLIER -66.25 -34.19 77.44 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.302 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 54' ' ' GLY . . . . . 0.77 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -63.73 -51.85 50.52 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.481 1.113 . . . . 0.0 110.992 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.467 HG23 ' HE2' ' A' ' 60' ' ' LYS . 87.0 m -66.81 -34.24 77.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 0.734 . . . . 0.0 110.357 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 1.9 t80 -59.6 -52.12 66.9 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.47 1.106 . . . . 0.0 111.003 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.655 HD13 ' HB ' ' A' ' 23' ' ' THR . 9.3 tt -70.92 -49.24 47.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.467 1.104 . . . . 0.0 109.282 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 58' ' ' TYR . . . . . 0.584 ' CE1' ' CB ' ' A' ' 20' ' ' ALA . 1.8 m-85 -46.79 -41.47 15.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 111.023 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 59' ' ' GLN . . . . . 0.401 ' C ' ' O ' ' A' ' 58' ' ' TYR . 28.4 tt0 38.64 30.52 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 110.312 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 60' ' ' LYS . . . . . 0.467 ' HE2' HG23 ' A' ' 55' ' ' THR . 0.0 OUTLIER -42.94 -29.74 0.35 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.451 1.095 . . . . 0.0 109.263 179.982 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -132.76 145.14 50.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 109.304 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 7.8 p-10 -109.51 -16.55 13.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.306 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 11.0 t -135.61 150.87 49.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.467 1.105 . . . . 0.0 110.021 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 34.0 m -62.65 116.06 4.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 108.327 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 11.1 t-20 -143.63 152.58 41.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.484 HD23 ' H ' ' A' ' 66' ' ' LEU . 1.4 pt? -89.59 10.41 23.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 109.271 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 33.8 t80 -90.01 -59.3 2.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.148 . . . . 0.0 111.01 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 5.3 p-10 -73.88 135.02 43.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 109.316 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.8 m -115.43 124.78 52.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 110.405 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.841 HD12 ' O ' ' A' ' 70' ' ' LEU . 1.2 tp -68.19 -20.55 64.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 109.295 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 74.6 m -54.58 -31.82 57.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 110.394 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -59.93 -50.73 72.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 110.31 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -63.73 -51.88 62.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.28 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 74' ' ' ARG . . . . . 0.618 ' NH2' HD11 ' A' ' 70' ' ' LEU . 0.5 OUTLIER -55.83 -34.56 65.49 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.506 1.129 . . . . 0.0 110.297 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 75' ' ' ASP . . . . . 0.432 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 3.0 t70 -75.9 -29.25 58.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.148 . . . . 0.0 109.345 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -64.29 -51.96 60.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.284 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 77' ' ' ILE . . . . . 0.821 HG21 HD11 ' A' ' 24' ' ' LEU . 0.1 OUTLIER -75.15 -35.43 34.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 109.292 -179.982 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 78' ' ' LYS . . . . . 0.52 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 0.1 OUTLIER -68.99 -28.98 67.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.424 1.078 . . . . 0.0 109.344 179.962 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 79' ' ' ASP . . . . . 0.501 ' O ' ' CB ' ' A' ' 83' ' ' SER . 6.2 t0 -76.01 -49.55 17.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.149 . . . . 0.0 109.29 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -63.49 -48.17 78.72 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.973 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.3 m-85 -56.77 -49.04 76.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.986 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 41.1 tt0 -75.54 -23.39 56.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 110.256 -179.95 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.501 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 29.0 t -79.38 -27.46 41.88 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 0.0 110.01 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 84' ' ' TYR . . . . . 0.831 ' CD2' HG23 ' A' ' 40' ' ' ILE . 35.5 m-85 -114.03 -0.15 14.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 0.0 110.99 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 85' ' ' CYS . . . . . 0.488 ' N ' ' O ' ' A' ' 81' ' ' TYR . 29.5 p -46.33 141.46 3.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.465 1.103 . . . . 0.0 108.264 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 99.38 -32.04 7.62 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.496 1.122 . . . . 0.0 111.035 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 87' ' ' ILE . . . . . 0.428 HD12 ' HD1' ' A' ' 84' ' ' TYR . 12.5 mt -81.76 93.96 2.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.508 0.77 . . . . 0.0 109.282 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 8.2 p-10 -81.34 -36.81 29.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.303 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 73.7 m-20 -158.46 135.1 9.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.264 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 27.1 p -52.13 109.66 1.52 Allowed Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.12 . . . . 0.0 108.308 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 91' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -14.65 21.09 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.456 1.766 . . . . 0.0 111.016 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 92' ' ' GLN . . . . . 0.563 ' O ' ' CD2' ' A' ' 96' ' ' TYR . 10.1 mp0 -62.64 -35.89 81.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.546 1.154 . . . . 0.0 110.268 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 1.5 m -68.31 -39.19 82.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 108.274 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 41.0 t -68.74 -30.05 68.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.544 1.152 . . . . 0.0 110.042 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.404 ' HD2' ' N ' ' A' ' 95' ' ' LYS . 0.1 OUTLIER -87.4 -18.62 29.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 -179.97 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 96' ' ' TYR . . . . . 0.563 ' CD2' ' O ' ' A' ' 92' ' ' GLN . 3.7 m-85 -93.29 112.7 24.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.442 1.089 . . . . 0.0 111.043 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 97' ' ' ILE . . . . . 0.465 HG22 ' N ' ' A' ' 98' ' ' ASP . 13.4 mt -82.98 164.79 2.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 98' ' ' ASP . . . . . 0.465 ' N ' HG22 ' A' ' 97' ' ' ILE . 2.5 m-20 -95.88 102.43 14.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.324 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 1.1 p30 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 -179.985 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.256 -0.275 . . . . 0.0 110.256 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.5 m-20 -77.07 -28.37 54.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.314 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 34.7 mt-30 -58.15 -37.13 74.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 110.324 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -51.09 -40.2 57.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.518 1.137 . . . . 0.0 110.314 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 15.9 tt0 -61.86 -31.6 71.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 110.296 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 11.6 t90 -62.07 -36.6 82.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 108.013 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.708 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -70.59 -46.57 63.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 85.2 mtp -50.75 -24.54 3.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 111.021 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 4.2 tt0 -43.36 -72.9 0.05 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.317 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.938 ' CG2' HD22 ' A' ' 57' ' ' LEU . 10.1 t -74.45 -52.05 13.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 110.393 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.78 HD12 ' HA3' ' A' ' 54' ' ' GLY . 9.7 tt -38.61 -61.9 0.66 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.267 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' MET . . . . . 0.766 ' HB2' HD12 ' A' ' 30' ' ' LEU . 0.6 OUTLIER -71.56 -32.83 68.53 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.137 . . . . 0.0 110.958 -179.968 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.423 ' N ' ' HG2' ' A' ' 25' ' ' MET . . . -63.18 -11.31 38.62 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.553 1.158 . . . . 0.0 111.019 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 16.7 m -63.73 -9.57 15.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 0.764 . . . . 0.0 110.006 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.15 4.91 57.42 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.536 1.147 . . . . 0.0 111.022 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.997 HG21 ' HB2' ' A' ' 50' ' ' ALA . 19.0 t -73.49 -46.3 49.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.505 0.768 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.974 HD11 ' CE1' ' A' ' 81' ' ' TYR . 72.8 mt -101.62 178.27 4.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.514 ' HB3' ' CB ' ' A' ' 41' ' ' LEU . . . -125.3 139.5 53.64 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 109.265 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 4.7 ptm180 -125.01 116.41 22.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 110.297 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.567 ' SG ' HG22 ' A' ' 35' ' ' ILE . 0.5 OUTLIER -66.41 128.88 37.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 108.316 179.976 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 5.9 ptp85 -61.64 -22.79 65.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 110.347 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 35' ' ' ILE . . . . . 0.903 HG23 ' CD2' ' A' ' 36' ' ' HIS . 2.9 tt -77.77 -19.37 13.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.095 . . . . 0.0 109.293 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 36' ' ' HIS . . . . . 0.903 ' CD2' HG23 ' A' ' 35' ' ' ILE . 1.6 p80 -157.59 111.48 2.58 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.458 1.099 . . . . 0.0 109.61 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 34.2 m120 -89.0 -8.51 53.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.305 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 20.1 t70 -88.38 13.05 12.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -124.4 155.49 32.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 40' ' ' ILE . . . . . 0.699 ' CG2' ' CD1' ' A' ' 84' ' ' TYR . 0.1 OUTLIER -124.08 141.39 44.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 109.306 179.989 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 41' ' ' LEU . . . . . 0.622 HD23 ' O ' ' A' ' 88' ' ' ASP . 4.9 mp -119.99 136.31 54.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.554 1.159 . . . . 0.0 109.364 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.491 ' O ' ' CB ' ' A' ' 88' ' ' ASP . 2.2 m-20 -87.12 105.01 16.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 39.6 t -88.51 -38.67 14.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.562 1.164 . . . . 0.0 110.018 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.18 3.18 51.3 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.537 1.148 . . . . 0.0 111.01 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 8.3 m120 -58.59 162.74 3.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 0.772 . . . . 0.0 109.277 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 46' ' ' ASP . . . . . 0.711 ' O ' HG22 ' A' ' 29' ' ' VAL . 94.8 m-20 -54.03 107.4 0.26 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.135 . . . . 0.0 109.318 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.25 -13.57 60.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 2.6 p -52.93 -50.13 64.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.969 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 19.9 m -62.83 -29.09 70.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.006 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.997 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -72.07 -39.56 68.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.111 . . . . 0.0 109.303 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.467 ' CD1' HD11 ' A' ' 77' ' ' ILE . 36.6 m-85 -70.73 -47.17 61.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.122 . . . . 0.0 111.017 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.87 -49.92 74.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 0.0 109.282 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.518 HD12 ' HA ' ' A' ' 24' ' ' LEU . 3.0 tm? -69.02 -34.03 74.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 54' ' ' GLY . . . . . 0.78 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -60.77 -53.76 42.6 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.445 1.091 . . . . 0.0 111.04 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.97 ' OG1' HD13 ' A' ' 70' ' ' LEU . 8.5 m -64.89 -35.75 82.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.523 0.778 . . . . 0.0 110.367 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 56' ' ' TYR . . . . . 0.4 ' O ' ' O ' ' A' ' 59' ' ' GLN . 1.2 t80 -56.55 -49.37 75.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.174 . . . . 0.0 110.975 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.938 HD22 ' CG2' ' A' ' 23' ' ' THR . 1.3 tp -74.29 -49.36 23.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.286 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 58' ' ' TYR . . . . . 0.742 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 2.8 m-85 -52.28 -33.43 41.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 111.051 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 59' ' ' GLN . . . . . 0.4 ' O ' ' O ' ' A' ' 56' ' ' TYR . 0.1 OUTLIER -115.66 111.43 20.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 110.28 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 15.8 ptpt -112.2 134.38 53.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 67.48 44.3 1.77 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 62' ' ' ASN . . . . . 0.44 ' OD1' ' N ' ' A' ' 62' ' ' ASN . 1.3 p30 -50.35 -49.14 54.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.472 1.108 . . . . 0.0 109.312 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 25.9 m 55.81 35.5 25.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.016 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 1.9 t 53.64 44.43 29.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 108.314 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 24.2 t-20 -113.63 -37.1 4.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.272 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 10.8 mp 54.92 44.9 27.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.268 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 22.8 t80 -60.62 -63.51 1.27 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.533 1.145 . . . . 0.0 110.991 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 9.7 t30 -67.94 131.93 46.4 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.512 1.132 . . . . 0.0 109.307 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 2.0 t -73.65 132.06 42.33 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 1.109 . . . . 0.0 110.379 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.97 HD13 ' OG1' ' A' ' 55' ' ' THR . 1.0 OUTLIER -73.07 -20.41 60.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 109.279 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 6.5 m -59.14 -32.39 69.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.398 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 34.6 mm-40 -68.69 -50.66 49.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 110.278 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 73' ' ' ALA . . . . . 0.742 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -60.11 -47.83 84.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.559 1.162 . . . . 0.0 109.339 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 74' ' ' ARG . . . . . 0.511 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 0.0 OUTLIER -62.29 -33.4 74.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 110.335 179.983 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -71.48 -30.72 66.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.137 . . . . 0.0 109.304 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -69.14 -51.15 41.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.252 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 77' ' ' ILE . . . . . 0.616 HG21 HD11 ' A' ' 24' ' ' LEU . 0.6 OUTLIER -72.37 -29.79 32.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.332 179.979 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 78' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 23.6 ttpt -69.35 -38.27 78.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 79' ' ' ASP . . . . . 0.44 ' O ' ' N ' ' A' ' 83' ' ' SER . 10.1 t0 -75.82 -42.67 49.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -62.44 -51.15 68.66 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.525 1.141 . . . . 0.0 109.281 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.974 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.6 m-85 -58.19 -49.73 76.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.43 1.081 . . . . 0.0 111.013 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 8.8 tt0 -71.3 -23.99 62.05 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.47 1.106 . . . . 0.0 110.323 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.44 ' N ' ' O ' ' A' ' 79' ' ' ASP . 3.1 m -66.25 -47.75 72.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 110.012 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 84' ' ' TYR . . . . . 0.699 ' CD1' ' CG2' ' A' ' 40' ' ' ILE . 68.7 m-85 -100.95 -3.25 29.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 111.017 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 85' ' ' CYS . . . . . 0.469 ' N ' ' O ' ' A' ' 81' ' ' TYR . 0.5 OUTLIER -41.34 130.37 2.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 108.283 -179.962 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.55 -24.66 23.51 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.557 1.161 . . . . 0.0 110.997 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 87' ' ' ILE . . . . . 0.675 HD12 ' O ' ' A' ' 84' ' ' TYR . 3.7 mp -107.15 109.68 29.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.556 0.798 . . . . 0.0 109.272 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 88' ' ' ASP . . . . . 0.622 ' O ' HD23 ' A' ' 41' ' ' LEU . 9.0 p-10 -112.4 -33.08 6.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 109.272 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 26.4 m-20 -142.15 147.52 36.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.342 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 2.0 m -82.1 142.5 47.89 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 108.272 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.476 ' O ' ' CB ' ' A' ' 95' ' ' LYS . 18.4 Cg_endo -74.91 -30.39 7.39 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.462 1.77 . . . . 0.0 111.017 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 92' ' ' GLN . . . . . 0.413 ' O ' ' N ' ' A' ' 96' ' ' TYR . 4.5 tp60 -78.46 -49.62 13.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 110.317 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 93' ' ' CYS . . . . . 0.602 ' O ' ' CD1' ' A' ' 96' ' ' TYR . 74.9 m -56.23 -32.8 64.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 108.282 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 3.9 t -86.79 -31.9 20.63 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.507 1.13 . . . . 0.0 109.984 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.476 ' CB ' ' O ' ' A' ' 91' ' ' PRO . 6.0 tmtm? -80.01 -5.84 56.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.147 . . . . 0.0 109.295 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 96' ' ' TYR . . . . . 0.602 ' CD1' ' O ' ' A' ' 93' ' ' CYS . 0.0 OUTLIER -73.54 -178.35 3.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 110.97 -179.989 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.9 tp -127.84 134.13 65.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.153 . . . . 0.0 109.296 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 14.3 t70 -95.86 102.49 14.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.279 -179.956 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 23.6 m-20 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.319 -179.974 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.431 ' OE2' ' N ' ' A' ' 14' ' ' GLU . 1.4 mp0 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.296 -0.261 . . . . 0.0 110.296 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 18.8 m-20 -112.2 143.65 42.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.127 . . . . 0.0 109.263 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 32.0 mt-30 -70.8 -36.84 73.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 110.368 179.923 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 13.2 mm-40 -65.02 -48.36 74.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.533 1.146 . . . . 0.0 110.284 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 3.4 tt0 -69.2 -38.98 78.91 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.15 . . . . 0.0 110.287 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 58.8 t90 -57.34 -33.81 68.14 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.453 ' HB1' ' CE1' ' A' ' 58' ' ' TYR . . . -67.56 -36.64 81.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.286 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' MET . . . . . 0.471 ' HG3' ' CB ' ' A' ' 25' ' ' MET . 2.4 tpp -58.1 -14.75 7.41 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.546 1.154 . . . . 0.0 111.027 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.464 ' C ' ' O ' ' A' ' 21' ' ' MET . 17.6 tt0 -33.86 -84.99 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 110.314 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.497 ' HB ' HD13 ' A' ' 57' ' ' LEU . 2.0 m -62.98 -54.35 39.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 110.451 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.798 HD12 ' CA ' ' A' ' 54' ' ' GLY . 8.7 tt -34.51 -73.1 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 109.318 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' MET . . . . . 0.497 ' HE3' HD12 ' A' ' 30' ' ' LEU . 23.5 ttm -64.73 -33.98 77.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 110.996 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -57.64 -16.33 22.4 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.544 1.153 . . . . 0.0 111.031 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 22.4 m -63.24 -12.55 29.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 0.783 . . . . 0.0 110.063 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 96.86 19.91 25.46 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.527 1.142 . . . . 0.0 110.964 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 1.039 HG21 ' HB2' ' A' ' 50' ' ' ALA . 7.2 t -73.27 -46.87 48.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.538 0.787 . . . . 0.0 109.238 -179.939 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.805 HD11 ' CE1' ' A' ' 81' ' ' TYR . 26.5 mt -112.11 178.54 4.27 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.0 109.294 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.766 ' HB2' ' OG ' ' A' ' 43' ' ' SER . . . -120.08 130.85 54.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 109.291 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 8.9 ptt-85 -125.78 155.77 40.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 110.289 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.847 ' SG ' HG22 ' A' ' 35' ' ' ILE . 18.1 t -90.02 138.44 31.5 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 0.0 108.277 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 2.8 mmm180 -61.75 -26.0 67.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.144 . . . . 0.0 110.296 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 35' ' ' ILE . . . . . 0.847 HG22 ' SG ' ' A' ' 33' ' ' CYS . 1.5 tp -91.54 -19.07 7.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 109.252 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 36' ' ' HIS . . . . . 0.678 ' CD2' HG23 ' A' ' 35' ' ' ILE . 6.7 m80 -119.3 104.25 10.22 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.598 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -97.72 -12.97 21.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.262 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.9 p30 -104.27 17.52 23.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.466 ' CG1' ' HB2' ' A' ' 36' ' ' HIS . 0.3 OUTLIER -118.88 146.47 23.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 109.268 179.973 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 40' ' ' ILE . . . . . 0.575 HG21 ' CD2' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -125.92 130.16 72.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.526 1.141 . . . . 0.0 109.265 -179.981 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 41' ' ' LEU . . . . . 0.68 HD13 ' HA ' ' A' ' 89' ' ' ASP . 4.6 mt -118.67 147.64 43.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.519 1.137 . . . . 0.0 109.279 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.455 ' HA ' ' CD2' ' A' ' 30' ' ' LEU . 3.2 p30 -89.93 119.69 30.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.279 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 43' ' ' SER . . . . . 0.766 ' OG ' ' HB2' ' A' ' 31' ' ' ALA . 8.4 m -97.7 -45.33 6.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 110.014 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.23 30.44 5.67 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.502 1.126 . . . . 0.0 111.014 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 30.9 m120 -91.39 172.09 8.76 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 0.77 . . . . 0.0 109.348 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.26 102.31 0.38 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.283 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -66.24 -17.11 64.54 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.479 1.112 . . . . 0.0 109.265 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 8.0 t -52.78 -31.99 41.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.025 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 7.4 t -73.07 -34.17 66.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 110.023 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 1.039 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -71.55 -38.47 71.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.463 1.102 . . . . 0.0 109.339 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 1.118 ' CD1' HD11 ' A' ' 77' ' ' ILE . 57.0 m-85 -72.06 -47.2 53.29 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 0.0 110.968 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 52' ' ' LYS . . . . . 0.469 ' CG ' ' N ' ' A' ' 53' ' ' LEU . 5.7 ptmm? -64.42 -50.02 69.25 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.518 HD12 ' HA ' ' A' ' 24' ' ' LEU . 2.8 tm? -70.92 -32.28 69.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 54' ' ' GLY . . . . . 0.798 ' CA ' HD12 ' A' ' 24' ' ' LEU . . . -63.32 -50.22 64.38 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.495 1.122 . . . . 0.0 110.99 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.664 ' OG1' HD13 ' A' ' 70' ' ' LEU . 1.0 OUTLIER -67.28 -37.87 84.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 0.775 . . . . 0.0 110.415 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 56' ' ' TYR . . . . . 0.432 ' O ' ' N ' ' A' ' 60' ' ' LYS . 55.5 t80 -56.74 -50.15 73.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.986 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.593 HD23 ' C ' ' A' ' 57' ' ' LEU . 3.1 tt -72.3 -49.24 36.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.283 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 58' ' ' TYR . . . . . 0.546 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 2.3 m-85 -50.37 -29.63 10.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 110.995 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 59' ' ' GLN . . . . . 0.426 ' NE2' ' O ' ' A' ' 55' ' ' THR . 2.7 mp0 -101.71 -70.57 0.74 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.518 1.136 . . . . 0.0 110.339 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 60' ' ' LYS . . . . . 0.432 ' N ' ' O ' ' A' ' 56' ' ' TYR . 16.0 tttp 54.45 44.2 29.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.287 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -171.01 151.8 3.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 14.4 p-10 -114.91 -0.7 13.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.322 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 4.6 p -87.49 6.72 32.7 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 110.002 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 16.7 m -66.72 -14.91 63.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 108.306 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 65' ' ' ASN . . . . . 0.568 ' C ' HD23 ' A' ' 66' ' ' LEU . 17.7 t-20 63.24 46.92 4.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.128 . . . . 0.0 109.328 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.568 HD23 ' C ' ' A' ' 65' ' ' ASN . 0.8 OUTLIER 41.2 38.46 0.76 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 0.0 109.292 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 23.6 t80 -102.47 -34.43 9.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 0.0 111.011 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 4.2 p30 -57.04 129.35 41.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 109.305 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 69' ' ' THR . . . . . 0.549 ' HB ' HG22 ' A' ' 71' ' ' THR . 21.8 p -97.89 120.01 37.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 110.44 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.664 HD13 ' OG1' ' A' ' 55' ' ' THR . 1.3 tp -68.44 -20.57 64.65 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.442 1.089 . . . . 0.0 109.318 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 71' ' ' THR . . . . . 0.549 HG22 ' HB ' ' A' ' 69' ' ' THR . 13.2 t -58.26 -31.6 67.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.555 1.159 . . . . 0.0 110.393 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.8 tp10 -68.46 -41.31 80.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 110.313 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 73' ' ' ALA . . . . . 0.424 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -69.75 -51.72 31.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 74' ' ' ARG . . . . . 0.567 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 0.0 OUTLIER -63.59 -29.68 70.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 110.298 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 75' ' ' ASP . . . . . 0.49 ' CB ' ' O ' ' A' ' 71' ' ' THR . 3.5 t70 -76.2 -33.0 59.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.341 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -67.29 -51.39 53.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 109.286 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 77' ' ' ILE . . . . . 1.118 HD11 ' CD1' ' A' ' 51' ' ' TYR . 29.8 pt -70.54 -30.36 42.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 0.0 109.308 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 78' ' ' LYS . . . . . 0.502 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 7.4 ttpt -69.74 -33.3 72.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 109.279 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 79' ' ' ASP . . . . . 0.433 ' O ' ' N ' ' A' ' 83' ' ' SER . 16.2 t0 -72.3 -51.34 21.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.293 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -61.15 -51.29 69.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.128 . . . . 0.0 109.306 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.805 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.4 m-30 -52.51 -49.58 64.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 111.041 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -74.24 -24.15 59.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.285 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.433 ' N ' ' O ' ' A' ' 79' ' ' ASP . 46.8 t -78.55 -24.96 45.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 0.0 110.003 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 84' ' ' TYR . . . . . 0.575 ' CD2' HG21 ' A' ' 40' ' ' ILE . 38.2 m-85 -111.44 -7.39 14.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 111.037 179.934 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 85' ' ' CYS . . . . . 0.462 ' N ' ' O ' ' A' ' 81' ' ' TYR . 15.6 t -49.34 140.15 10.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 108.29 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 106.81 2.48 36.85 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.468 1.105 . . . . 0.0 111.002 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 11.9 mt -120.87 104.33 15.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.505 0.768 . . . . 0.0 109.318 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 9.1 m-20 -79.18 -39.19 33.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.303 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 89' ' ' ASP . . . . . 0.68 ' HA ' HD13 ' A' ' 41' ' ' LEU . 0.5 OUTLIER -157.09 149.57 23.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.285 179.936 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 4.1 p -51.86 126.13 32.31 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 108.338 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.437 ' O ' ' N ' ' A' ' 95' ' ' LYS . 18.4 Cg_endo -75.05 -22.52 14.63 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.505 1.792 . . . . 0.0 111.003 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 79.2 mt-30 -57.54 -46.91 83.31 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.527 1.142 . . . . 0.0 110.283 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 2.1 m -60.9 -34.96 75.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 108.349 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 2.8 t -82.43 -15.37 52.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.024 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.437 ' N ' ' O ' ' A' ' 91' ' ' PRO . 20.5 tptm -91.88 -18.3 23.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 0.0 109.338 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 32.3 m-85 -129.27 -179.02 4.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 111.015 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 16.5 tt -59.95 153.89 4.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.135 . . . . 0.0 109.287 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 63.7 t0 -95.94 102.35 14.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.151 . . . . 0.0 109.321 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 5.3 p-10 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.147 . . . . 0.0 109.303 -179.956 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 20.4 mt-10 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -146.42 104.19 3.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 35.6 mt-30 -67.34 -36.79 82.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.135 . . . . 0.0 110.255 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.665 ' OE2' ' HB1' ' A' ' 76' ' ' ALA . 8.2 tt0 -51.13 -41.7 60.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.257 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 51.0 mt-30 -57.9 -32.02 67.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 110.305 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 37.1 t90 -64.83 -37.94 89.29 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 107.972 -1.121 . . . . 0.0 107.972 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.473 ' HB1' ' CE1' ' A' ' 58' ' ' TYR . . . -63.03 -42.31 99.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 109.358 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 81.3 mtp -50.71 -21.03 1.42 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.105 . . . . 0.0 111.01 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 10.6 tt0 -41.52 -83.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.09 . . . . 0.0 110.318 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.465 ' CG2' ' HG ' ' A' ' 57' ' ' LEU . 5.8 t -65.8 -49.89 66.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 110.374 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.716 HD12 ' CA ' ' A' ' 54' ' ' GLY . 9.5 tt -38.43 -68.38 0.16 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 109.294 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' MET . . . . . 0.468 ' CE ' ' HB ' ' A' ' 40' ' ' ILE . 0.9 OUTLIER -73.57 -24.05 60.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 111.048 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -70.85 -8.25 63.61 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.539 1.15 . . . . 0.0 111.017 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 17.2 t -63.38 -9.36 11.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 0.768 . . . . 0.0 110.006 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.06 6.98 56.69 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.562 1.164 . . . . 0.0 110.99 179.937 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 1.089 HG21 ' HB2' ' A' ' 50' ' ' ALA . 21.7 t -73.31 -46.05 50.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.493 0.761 . . . . 0.0 109.283 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.891 HD11 ' CE1' ' A' ' 81' ' ' TYR . 21.6 mt -102.3 178.18 4.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -123.92 138.32 54.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.135 . . . . 0.0 109.326 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.8 mpp_? -125.07 155.58 39.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 110.259 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 39.3 t -86.04 135.98 33.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 108.319 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 16.9 tpt85 -57.49 -19.43 24.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.093 . . . . 0.0 110.304 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 2.5 mm -100.52 -19.52 5.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 109.286 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 36' ' ' HIS . . . . . 0.47 ' HB3' ' CG2' ' A' ' 39' ' ' VAL . 4.2 m-70 -117.36 104.21 10.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.598 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 4.7 m-80 -98.13 -8.38 27.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.258 -179.942 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 18.6 p-10 -106.15 -15.12 14.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.47 ' CG2' ' HB3' ' A' ' 36' ' ' HIS . 76.4 t -86.46 155.47 3.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 109.306 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 40' ' ' ILE . . . . . 0.748 HG23 ' CG ' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -123.61 140.06 48.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.105 . . . . 0.0 109.299 179.964 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 1.1 mt -132.39 146.65 52.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -73.95 126.0 29.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 109.287 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 1.2 t -103.27 -52.43 3.02 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.457 1.098 . . . . 0.0 110.025 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 98.06 36.55 4.67 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.49 1.119 . . . . 0.0 111.048 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 3.8 m120 -105.02 169.96 8.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 0.792 . . . . 0.0 109.28 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 46' ' ' ASP . . . . . 0.628 ' O ' HG22 ' A' ' 29' ' ' VAL . 27.4 t0 -53.44 101.17 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.454 1.096 . . . . 0.0 109.255 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.546 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -73.44 -11.42 60.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.296 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 22.4 t -58.58 -41.26 85.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 109.973 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 63.8 m -73.8 -25.35 60.07 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.538 1.149 . . . . 0.0 110.018 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 1.089 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -72.09 -50.33 29.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 0.0 109.29 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.604 ' O ' HG23 ' A' ' 55' ' ' THR . 21.9 m-85 -65.01 -41.82 94.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 111.028 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 52' ' ' LYS . . . . . 0.47 ' CG ' ' N ' ' A' ' 53' ' ' LEU . 7.0 ptmt -63.64 -49.77 71.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 109.299 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.498 HD22 ' O ' ' A' ' 53' ' ' LEU . 2.2 tm? -68.04 -29.47 68.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.308 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 54' ' ' GLY . . . . . 0.716 ' CA ' HD12 ' A' ' 24' ' ' LEU . . . -68.42 -47.1 59.63 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.504 1.127 . . . . 0.0 111.002 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.604 HG23 ' O ' ' A' ' 51' ' ' TYR . 23.3 p -64.48 -42.98 95.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 0.749 . . . . 0.0 110.426 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 12.1 m-30 -62.0 -42.07 98.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 110.957 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.835 HD22 ' O ' ' A' ' 57' ' ' LEU . 0.0 OUTLIER -76.09 -30.27 58.24 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 58' ' ' TYR . . . . . 0.739 ' N ' HD13 ' A' ' 57' ' ' LEU . 2.8 m-85 -76.13 -28.63 57.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 111.026 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 49.2 mt-30 -96.77 5.36 50.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 110.285 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 2.2 tppp? -94.98 -60.1 1.76 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 109.278 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 19.6 t70 -54.02 -68.86 0.15 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.266 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 8.4 t30 -166.4 174.85 8.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 95.9 p -101.39 136.12 41.75 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.154 . . . . 0.0 110.026 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -63.9 -25.67 68.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 108.308 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 17.5 m120 -151.33 174.78 12.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.34 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 4.5 mp -53.38 -36.17 61.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 109.323 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 2.9 t80 -115.42 115.04 25.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 111.011 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 69.4 m-20 -68.9 114.96 7.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.107 . . . . 0.0 109.279 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 7.6 p -98.59 120.04 38.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 0.0 110.409 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.55 -38.6 90.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.347 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 4.7 t -57.46 -34.14 68.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 110.413 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 22.5 tt0 -70.01 -36.98 75.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 110.298 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -69.74 -51.5 33.64 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 109.305 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 74' ' ' ARG . . . . . 0.479 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 8.7 ptp180 -63.7 -28.58 69.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 4.4 t70 -75.93 -35.05 59.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 0.0 109.248 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.665 ' HB1' ' OE2' ' A' ' 17' ' ' GLU . . . -67.55 -44.16 78.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 77' ' ' ILE . . . . . 0.689 ' CG2' ' CE1' ' A' ' 81' ' ' TYR . 3.6 mt -75.62 -36.89 35.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.3 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 78' ' ' LYS . . . . . 0.479 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 20.3 tptt -70.86 -28.97 64.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 109.275 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 79' ' ' ASP . . . . . 0.497 ' O ' ' CB ' ' A' ' 83' ' ' SER . 0.1 OUTLIER -74.41 -47.74 32.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -66.15 -41.35 90.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.134 . . . . 0.0 109.286 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.891 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.6 m-30 -61.64 -52.92 62.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 111.018 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 15.0 tm-20 -72.23 -25.77 61.77 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 1.119 . . . . 0.0 110.311 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 9.3 t -67.17 -39.05 86.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.145 . . . . 0.0 110.007 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 84' ' ' TYR . . . . . 0.748 ' CG ' HG23 ' A' ' 40' ' ' ILE . 23.0 m-85 -102.71 -10.64 19.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 110.99 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 85' ' ' CYS . . . . . 0.452 ' N ' ' O ' ' A' ' 81' ' ' TYR . 1.5 t -43.83 140.43 1.94 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 108.295 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 105.33 -31.0 8.97 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.529 1.143 . . . . 0.0 111.0 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 5.2 mp -99.3 100.91 11.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.455 0.738 . . . . 0.0 109.309 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 51.2 p-10 -116.67 -1.64 12.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 0.0 109.345 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 89' ' ' ASP . . . . . 0.4 ' O ' ' HD3' ' A' ' 91' ' ' PRO . 12.8 t70 -158.03 131.94 7.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 109.299 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -109.0 100.45 40.21 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.144 . . . . 0.0 108.321 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.425 ' HA ' ' HB3' ' A' ' 94' ' ' SER . 18.4 Cg_endo -74.97 -13.31 21.51 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.52 1.8 . . . . 0.0 111.036 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 16.5 mt-30 -56.17 -50.13 72.05 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 110.307 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 29.8 p -76.5 -32.96 58.62 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 0.0 108.308 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 94' ' ' SER . . . . . 0.425 ' HB3' ' HA ' ' A' ' 91' ' ' PRO . 9.1 t -62.05 -31.66 72.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.001 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 1.6 mptm? -89.53 -33.47 16.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 109.278 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 28.0 t80 -50.09 108.84 0.24 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.135 . . . . 0.0 110.988 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 97' ' ' ILE . . . . . 0.684 ' C ' HD13 ' A' ' 97' ' ' ILE . 0.0 OUTLIER -52.06 125.73 6.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 109.286 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 98' ' ' ASP . . . . . 0.608 ' N ' HD13 ' A' ' 97' ' ' ILE . 22.8 m-20 -95.84 102.41 14.21 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 179.946 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 55.5 t0 . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 0.0 109.339 179.958 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 37.2 mt-10 . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.308 -0.256 . . . . 0.0 110.308 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER 57.69 45.38 19.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 34.6 mt-30 -70.33 -38.44 74.89 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.551 1.157 . . . . 0.0 110.321 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -53.11 -35.23 59.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.138 . . . . 0.0 110.266 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 12.5 tt0 -56.88 -31.42 64.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 1.098 . . . . 0.0 110.297 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 11.1 t90 -55.43 -45.84 76.75 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.003 -1.11 . . . . 0.0 108.003 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 1.014 ' HB1' HD22 ' A' ' 57' ' ' LEU . . . -61.55 -33.93 74.69 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.533 1.145 . . . . 0.0 109.314 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' MET . . . . . 0.529 ' HG2' HD22 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -59.88 -22.6 62.56 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.519 1.137 . . . . 0.0 110.972 -179.964 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.457 ' CG ' ' N ' ' A' ' 23' ' ' THR . 6.3 pt20 -52.95 -44.43 67.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.306 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.58 ' CG2' HD11 ' A' ' 53' ' ' LEU . 2.8 m -76.42 -64.45 1.1 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.12 . . . . 0.0 110.437 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.878 HD11 HG21 ' A' ' 77' ' ' ILE . 0.0 OUTLIER -37.11 -53.72 1.0 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 25' ' ' MET . . . . . 0.784 ' HB2' HD12 ' A' ' 30' ' ' LEU . 1.5 ptm -73.55 -34.51 65.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 111.005 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 23' ' ' THR . . . -66.3 -8.75 46.14 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.533 1.146 . . . . 0.0 110.998 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 50.7 m -63.4 -8.78 9.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 0.743 . . . . 0.0 109.992 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.71 3.79 57.13 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.542 1.151 . . . . 0.0 110.969 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.821 ' CG2' ' HB2' ' A' ' 50' ' ' ALA . 47.2 t -73.65 -46.53 47.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 0.759 . . . . 0.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 1.032 HD21 ' CZ ' ' A' ' 81' ' ' TYR . 86.2 mt -100.64 178.03 4.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.436 1.085 . . . . 0.0 109.278 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.65 ' HB3' ' HB2' ' A' ' 41' ' ' LEU . . . -124.98 131.22 53.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.323 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 10.3 ptm180 -125.45 153.12 43.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.281 -179.933 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.468 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 4.4 t -90.03 137.0 32.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 108.27 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 13.2 mmt85 -65.18 -10.87 34.8 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 110.301 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' ILE . . . . . 0.414 ' O ' HG22 ' A' ' 35' ' ' ILE . 67.3 mt -107.3 -3.57 10.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.553 1.158 . . . . 0.0 109.279 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 36' ' ' HIS . . . . . 0.468 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 3.4 m-70 -144.32 115.14 7.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.59 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 19.0 t-20 -97.26 -8.39 29.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 12.0 p-10 -97.22 -8.38 30.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 109.299 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -84.98 133.17 29.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.44 1.088 . . . . 0.0 109.341 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 40' ' ' ILE . . . . . 0.782 HD13 ' HB1' ' A' ' 80' ' ' ALA . 1.4 tt -126.13 119.24 53.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.272 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 41' ' ' LEU . . . . . 0.65 ' HB2' ' HB3' ' A' ' 31' ' ' ALA . 2.0 mt -112.24 154.37 25.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.52 1.138 . . . . 0.0 109.33 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 15.3 t0 -96.51 137.15 36.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 0.0 109.32 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 18.7 m -107.4 -39.72 5.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 110.046 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.58 -10.08 55.96 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.526 1.141 . . . . 0.0 111.015 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 5.8 m120 -62.69 168.37 3.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 0.745 . . . . 0.0 109.284 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 52.3 t0 -49.05 102.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.61 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -76.61 -11.13 59.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.094 . . . . 0.0 109.315 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 2.1 t -63.09 -39.25 94.15 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 110.008 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 19.8 m -61.01 -54.99 38.12 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.556 1.16 . . . . 0.0 110.019 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.821 ' HB2' ' CG2' ' A' ' 29' ' ' VAL . . . -58.26 -51.16 70.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.807 ' CD1' HD12 ' A' ' 77' ' ' ILE . 13.7 m-30 -52.73 -34.81 54.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 110.978 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -67.21 -48.93 66.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.788 HD12 ' N ' ' A' ' 24' ' ' LEU . 3.0 tm? -58.34 -49.1 78.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.32 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 54' ' ' GLY . . . . . 0.511 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -65.58 -35.57 91.35 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.513 1.133 . . . . 0.0 110.982 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.489 ' HA ' HD21 ' A' ' 70' ' ' LEU . 1.2 m -57.19 -51.11 70.66 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.567 0.804 . . . . 0.0 110.405 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 10.1 t80 -73.02 -31.75 64.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 111.035 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 1.014 HD22 ' HB1' ' A' ' 20' ' ' ALA . 5.2 tt -73.03 -25.94 61.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 109.357 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 58' ' ' TYR . . . . . 0.643 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 6.4 m-85 -88.72 -31.74 18.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 111.039 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 4.7 pt20 -78.62 -5.89 54.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 110.317 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 60' ' ' LYS . . . . . 0.448 ' CE ' ' HA ' ' A' ' 60' ' ' LYS . 0.2 OUTLIER -92.08 124.69 36.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.432 1.083 . . . . 0.0 109.278 -179.946 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -150.19 142.59 24.33 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 0.0 109.348 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 64.1 t30 -84.64 -39.75 18.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 109.287 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 53.6 m -66.96 -64.54 0.83 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 110.005 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 17.5 t 63.29 38.08 10.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.545 1.153 . . . . 0.0 108.328 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.7 p-10 -88.41 -25.16 22.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.266 -179.943 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.464 HD23 ' C ' ' A' ' 66' ' ' LEU . 7.2 tt -136.83 125.77 24.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.291 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 44.6 m-85 -70.53 108.06 4.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 110.997 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 17.9 p30 -84.53 136.77 33.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.304 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.8 m -80.64 144.28 32.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 110.408 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.562 HD13 ' HG3' ' A' ' 74' ' ' ARG . 1.0 OUTLIER -72.63 -28.62 62.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 109.318 179.967 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 3.8 m -53.52 -42.03 66.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.428 179.939 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 15.1 tm-20 -55.81 -50.62 70.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.107 . . . . 0.0 110.339 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 73' ' ' ALA . . . . . 0.643 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -57.96 -51.9 67.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.352 179.938 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 74' ' ' ARG . . . . . 0.562 ' HG3' HD13 ' A' ' 70' ' ' LEU . 29.6 mtp180 -52.93 -32.8 47.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.158 . . . . 0.0 110.286 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 75' ' ' ASP . . . . . 0.499 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 0.0 OUTLIER -75.93 -32.18 59.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.282 179.986 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -65.69 -51.12 61.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 77' ' ' ILE . . . . . 0.878 HG21 HD11 ' A' ' 24' ' ' LEU . 1.7 pt -71.42 -44.14 72.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.135 . . . . 0.0 109.291 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 78' ' ' LYS . . . . . 0.497 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 34.6 tttp -62.48 -32.51 73.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 79' ' ' ASP . . . . . 0.501 ' O ' ' CB ' ' A' ' 83' ' ' SER . 9.7 t70 -75.49 -38.59 59.4 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 80' ' ' ALA . . . . . 0.782 ' HB1' HD13 ' A' ' 40' ' ' ILE . . . -64.28 -50.23 68.69 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 109.261 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 1.032 ' CZ ' HD21 ' A' ' 30' ' ' LEU . 5.3 m-85 -61.38 -45.52 94.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 110.995 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.426 ' CG ' ' O ' ' A' ' 78' ' ' LYS . 7.1 mm-40 -74.03 -24.21 59.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 110.276 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.501 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 5.6 t -73.38 -47.67 40.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.016 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 84' ' ' TYR . . . . . 0.772 ' CE2' HG23 ' A' ' 40' ' ' ILE . 79.8 m-85 -99.43 3.33 45.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 111.018 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 85' ' ' CYS . . . . . 0.489 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -51.71 137.68 24.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 108.299 179.989 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 102.57 -0.91 49.37 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.511 1.132 . . . . 0.0 111.034 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 87' ' ' ILE . . . . . 0.533 HD11 ' HB3' ' A' ' 84' ' ' TYR . 0.5 OUTLIER -124.58 117.39 50.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.491 0.759 . . . . 0.0 109.244 179.987 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 5.6 t70 -113.35 -0.93 14.37 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 10.0 p30 -132.33 150.0 52.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 53.3 t -58.02 113.51 6.63 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 108.311 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.443 ' HD3' ' CD2' ' A' ' 41' ' ' LEU . 18.3 Cg_endo -75.0 -36.28 2.64 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.524 1.802 . . . . 0.0 111.01 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 5.9 tp-100 -58.7 -35.31 72.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 110.304 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 1.7 m -71.83 -35.53 69.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 108.27 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 3.3 m -74.72 -21.25 59.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 110.047 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 26.1 tptp -87.99 -29.91 20.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 63.5 t80 -103.92 116.55 32.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 111.027 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 97' ' ' ILE . . . . . 0.403 HD13 ' HA ' ' A' ' 97' ' ' ILE . 4.8 mm -93.77 154.3 3.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 109.323 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 4.5 p30 -95.87 102.39 14.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.466 1.104 . . . . 0.0 109.312 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 1.8 t70 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 109.287 -179.986 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 24.0 tp10 . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.249 -0.278 . . . . 0.0 110.249 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -94.79 156.94 16.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.275 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 97.8 mm-40 -66.97 -51.8 50.59 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 110.312 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 31.3 tt0 -56.88 -46.56 81.77 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.101 . . . . 0.0 110.324 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -59.95 -37.73 80.41 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.489 1.118 . . . . 0.0 110.32 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 26.1 t90 -62.73 -33.02 74.28 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.559 1.162 . . . . 0.0 107.983 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.494 ' HA ' ' CD2' ' A' ' 57' ' ' LEU . . . -74.99 -43.3 54.73 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.53 1.144 . . . . 0.0 109.267 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' MET . . . . . 0.487 ' CE ' HD12 ' A' ' 40' ' ' ILE . 22.9 mtp -53.36 -19.08 3.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 111.01 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 31.5 mt-30 -51.7 -82.76 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 1.139 . . . . 0.0 110.288 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.588 ' HB ' HD11 ' A' ' 53' ' ' LEU . 7.9 m -55.52 -52.53 63.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 110.377 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.785 HD21 ' CG2' ' A' ' 77' ' ' ILE . 0.8 OUTLIER -40.06 -50.45 2.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.556 1.16 . . . . 0.0 109.293 -179.956 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 25' ' ' MET . . . . . 0.401 ' CE ' HD13 ' A' ' 30' ' ' LEU . 10.4 ttm -70.55 -34.89 72.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 110.982 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.447 ' N ' ' O ' ' A' ' 23' ' ' THR . . . -71.97 -9.0 70.33 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.498 1.124 . . . . 0.0 111.015 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 41.9 t -63.16 -18.67 63.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 0.757 . . . . 0.0 109.99 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 95.87 5.28 59.89 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.434 1.084 . . . . 0.0 111.029 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 1.041 HG21 ' HB2' ' A' ' 50' ' ' ALA . 43.6 t -73.14 -46.57 50.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.444 0.732 . . . . 0.0 109.285 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.629 HD11 ' CE1' ' A' ' 81' ' ' TYR . 25.0 mt -100.11 177.72 5.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.292 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -123.88 135.63 53.84 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 0.0 109.307 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.42 ' NE ' ' HA ' ' A' ' 37' ' ' ASN . 17.2 ttp180 -122.67 150.78 42.23 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.522 1.139 . . . . 0.0 110.319 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.594 ' CB ' ' CD2' ' A' ' 36' ' ' HIS . 16.4 m -83.72 131.68 34.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 108.323 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.456 ' CD ' HG12 ' A' ' 35' ' ' ILE . 0.1 OUTLIER -61.02 -14.71 25.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.112 . . . . 0.0 110.275 -179.977 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 35' ' ' ILE . . . . . 0.456 HG12 ' CD ' ' A' ' 34' ' ' ARG . 2.4 mm -101.73 -11.67 8.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 109.277 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 36' ' ' HIS . . . . . 0.594 ' CD2' ' CB ' ' A' ' 33' ' ' CYS . 0.4 OUTLIER -133.9 108.09 8.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.624 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 37' ' ' ASN . . . . . 0.42 ' HA ' ' NE ' ' A' ' 32' ' ' ARG . 3.8 m120 -95.88 -8.44 34.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 109.312 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 72.6 m-20 -108.18 24.86 12.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 179.938 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -120.54 152.13 23.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.508 1.13 . . . . 0.0 109.258 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 40' ' ' ILE . . . . . 0.599 ' CG2' ' CE2' ' A' ' 84' ' ' TYR . 0.9 OUTLIER -123.91 120.21 59.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.562 1.164 . . . . 0.0 109.3 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 41' ' ' LEU . . . . . 0.513 ' O ' HD22 ' A' ' 30' ' ' LEU . 0.5 OUTLIER -120.68 154.03 36.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 109.322 179.97 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 7.6 t70 -85.39 130.34 34.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.339 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 5.2 t -106.41 -53.44 2.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.992 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 101.38 36.49 3.81 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.479 1.112 . . . . 0.0 110.997 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 13.0 m-20 -101.38 177.42 4.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 0.768 . . . . 0.0 109.312 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 39.7 m-20 -48.98 104.87 0.07 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 109.299 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.828 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -76.36 -21.49 56.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.276 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 52.6 m -59.09 -38.85 80.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.45 1.094 . . . . 0.0 110.001 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 9.7 t -64.51 -43.24 94.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 110.011 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 1.041 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -61.06 -50.26 74.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.578 1.174 . . . . 0.0 109.3 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.828 ' CZ ' ' HB1' ' A' ' 47' ' ' ALA . 5.7 m-30 -53.69 -47.28 70.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 110.988 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 33.9 mttm -60.23 -49.29 78.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 1.129 . . . . 0.0 109.303 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.776 HD12 ' HA ' ' A' ' 24' ' ' LEU . 1.6 tm? -59.09 -28.19 66.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 109.245 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 54' ' ' GLY . . . . . 0.595 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -73.56 -44.45 32.87 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.511 1.132 . . . . 0.0 111.021 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -64.33 -33.69 76.43 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 0.766 . . . . 0.0 110.379 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 3.7 t80 -71.7 -52.2 19.01 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.441 1.088 . . . . 0.0 111.004 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.494 ' CD2' ' HA ' ' A' ' 20' ' ' ALA . 6.0 tp -61.17 -49.35 77.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.275 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 58' ' ' TYR . . . . . 0.595 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 9.2 m-85 -60.61 -49.23 78.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.452 1.095 . . . . 0.0 111.028 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 66.1 mm-40 -128.7 131.21 47.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.275 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.68 -174.02 0.67 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.463 1.102 . . . . 0.0 109.284 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 4.7 p-10 -52.47 -42.76 64.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.275 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 7.4 p30 -125.01 166.25 16.69 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.447 1.092 . . . . 0.0 109.298 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 40.0 p -162.21 170.13 19.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 109.999 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 12.1 t -74.35 -47.95 31.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 108.289 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 65' ' ' ASN . . . . . 0.401 ' O ' ' C ' ' A' ' 66' ' ' LEU . 15.2 m-20 -57.04 136.12 56.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.12 . . . . 0.0 109.32 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.704 HD12 ' N ' ' A' ' 67' ' ' PHE . 3.9 pp -40.53 -46.27 2.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.254 -179.95 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 67' ' ' PHE . . . . . 0.704 ' N ' HD12 ' A' ' 66' ' ' LEU . 14.2 m-85 -166.65 146.75 5.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.086 . . . . 0.0 111.009 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -88.32 137.33 32.42 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -79.23 119.74 22.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 110.414 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.675 HD12 ' O ' ' A' ' 70' ' ' LEU . 6.2 tp -73.2 -20.44 60.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 109.324 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 6.3 m -62.71 -33.1 74.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 110.377 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 93.1 mt-10 -65.11 -51.28 62.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.294 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 73' ' ' ALA . . . . . 0.576 ' O ' HD13 ' A' ' 77' ' ' ILE . . . -63.14 -52.99 60.26 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.497 1.123 . . . . 0.0 109.303 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 74' ' ' ARG . . . . . 0.497 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 8.6 ptt180 -54.73 -32.2 59.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 110.275 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 70.9 m-20 -76.3 -30.05 57.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 109.267 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.42 -53.63 33.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.269 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 77' ' ' ILE . . . . . 0.785 ' CG2' HD21 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -70.88 -31.56 45.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.12 . . . . 0.0 109.321 179.956 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 78' ' ' LYS . . . . . 0.497 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 9.2 tppt? -67.04 -34.29 77.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 1.084 . . . . 0.0 109.291 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 79' ' ' ASP . . . . . 0.415 ' O ' ' N ' ' A' ' 83' ' ' SER . 1.3 t70 -75.55 -50.11 16.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.264 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -58.53 -48.97 79.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.125 . . . . 0.0 109.313 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.631 ' CD1' ' O ' ' A' ' 77' ' ' ILE . 3.4 m-85 -57.7 -49.46 76.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 0.0 111.01 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 14.9 tt0 -70.25 -24.0 62.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 110.301 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.415 ' N ' ' O ' ' A' ' 79' ' ' ASP . 47.7 t -72.37 -47.71 47.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.993 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 84' ' ' TYR . . . . . 0.637 ' O ' HD12 ' A' ' 87' ' ' ILE . 64.5 m-85 -95.65 -1.68 49.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 111.004 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 85' ' ' CYS . . . . . 0.455 ' N ' ' O ' ' A' ' 81' ' ' TYR . 0.1 OUTLIER -44.74 123.65 3.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.105 . . . . 0.0 108.339 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 106.38 -9.59 42.05 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.461 1.101 . . . . 0.0 111.03 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 87' ' ' ILE . . . . . 0.637 HD12 ' O ' ' A' ' 84' ' ' TYR . 4.5 mp -115.81 99.0 7.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.504 0.767 . . . . 0.0 109.31 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -110.76 -28.23 8.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.108 . . . . 0.0 109.309 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -158.5 150.41 21.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.445 1.091 . . . . 0.0 109.326 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 90' ' ' CYS . . . . . 0.486 ' O ' ' CB ' ' A' ' 94' ' ' SER . 0.2 OUTLIER -91.1 142.15 27.05 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 108.309 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.495 ' O ' ' CB ' ' A' ' 95' ' ' LYS . 18.3 Cg_endo -74.97 -17.87 19.27 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.475 1.776 . . . . 0.0 110.961 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 46.0 mt-30 -75.74 -51.11 13.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 0.0 110.288 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 20.3 p -77.17 -32.93 56.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 108.315 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 94' ' ' SER . . . . . 0.486 ' CB ' ' O ' ' A' ' 90' ' ' CYS . 40.9 t -69.51 -36.69 76.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.133 . . . . 0.0 110.002 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.495 ' CB ' ' O ' ' A' ' 91' ' ' PRO . 16.4 tptm -78.61 -33.64 47.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 38.8 t80 -71.27 108.81 4.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 0.0 110.996 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 28.9 mt -151.4 135.09 7.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.253 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 16.8 t70 -95.93 102.4 14.2 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.527 1.142 . . . . 0.0 109.291 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 39.5 m-20 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.518 1.137 . . . . 0.0 109.309 179.984 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 8.2 mt-10 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -132.51 149.0 52.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.141 . . . . 0.0 109.288 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 10.6 mt-30 -64.05 -44.45 92.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 110.229 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.408 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 3.9 tp10 -52.19 -39.93 60.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 110.284 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 5.5 tp-100 -58.96 -34.05 71.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.425 1.078 . . . . 0.0 110.307 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 5.0 t90 -62.23 -32.69 73.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.559 1.162 . . . . 0.0 108.015 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.58 ' O ' HD13 ' A' ' 57' ' ' LEU . . . -70.61 -46.87 62.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 109.297 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' MET . . . . . 0.448 ' CE ' HD12 ' A' ' 40' ' ' ILE . 0.0 OUTLIER -60.25 -20.43 58.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 111.008 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -46.02 -72.77 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.326 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.722 ' HB ' HD12 ' A' ' 57' ' ' LEU . 87.3 m -68.57 -52.83 27.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.563 1.165 . . . . 0.0 110.422 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.958 HD12 ' HA3' ' A' ' 54' ' ' GLY . 0.8 OUTLIER -36.28 -62.97 0.42 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.451 1.094 . . . . 0.0 109.337 179.96 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 25' ' ' MET . . . . . 0.9 ' N ' HD23 ' A' ' 24' ' ' LEU . 1.6 ptm -70.15 -29.69 66.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 0.0 110.977 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.418 ' N ' ' O ' ' A' ' 23' ' ' THR . . . -65.07 -12.9 56.53 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.542 1.151 . . . . 0.0 110.959 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 93.6 p -63.93 -9.58 16.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 0.776 . . . . 0.0 110.009 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.06 12.75 45.1 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.508 1.13 . . . . 0.0 110.982 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.848 HG21 ' H ' ' A' ' 50' ' ' ALA . 2.1 t -73.53 -46.35 48.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.465 0.744 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.613 HD13 ' HE3' ' A' ' 25' ' ' MET . 6.1 mt -99.1 178.12 5.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -113.24 131.35 55.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.14 . . . . 0.0 109.326 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 34.7 mtm-85 -125.24 148.87 48.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 110.32 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.585 ' CB ' ' CE1' ' A' ' 36' ' ' HIS . 0.7 OUTLIER -90.13 137.95 31.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 108.305 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.403 ' NE ' ' HA ' ' A' ' 34' ' ' ARG . 5.9 mmm180 -73.79 -3.56 29.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.098 . . . . 0.0 110.27 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' ILE . . . . . 0.795 HD12 ' SG ' ' A' ' 93' ' ' CYS . 2.1 mt -99.29 -19.6 5.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 36' ' ' HIS . . . . . 0.585 ' CE1' ' CB ' ' A' ' 33' ' ' CYS . 2.4 p80 -156.01 117.16 3.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 0.0 109.619 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 37' ' ' ASN . . . . . 0.527 ' O ' ' ND2' ' A' ' 37' ' ' ASN . 0.2 OUTLIER -94.15 -8.53 39.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 109.24 -179.954 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 4.2 p30 -85.38 8.57 18.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 109.331 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.485 ' CG1' ' CD1' ' A' ' 41' ' ' LEU . 0.9 OUTLIER -117.55 145.51 23.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.439 1.087 . . . . 0.0 109.276 -179.976 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 40' ' ' ILE . . . . . 0.647 ' CG2' ' CE2' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -122.22 126.72 74.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.285 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 41' ' ' LEU . . . . . 0.485 ' CD1' ' CG1' ' A' ' 39' ' ' VAL . 3.8 mp -120.08 137.41 54.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 0.0 109.305 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.461 ' N ' ' O ' ' A' ' 87' ' ' ILE . 0.5 OUTLIER -68.8 122.35 18.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.098 . . . . 0.0 109.31 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 4.4 t -95.47 -54.25 3.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.947 -179.919 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 99.54 29.33 7.07 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.51 1.131 . . . . 0.0 111.019 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 2.6 t-20 -100.31 176.0 5.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 0.754 . . . . 0.0 109.353 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 46' ' ' ASP . . . . . 0.704 ' O ' HG22 ' A' ' 29' ' ' VAL . 8.8 m-20 -56.17 107.95 0.42 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.528 ' O ' ' CD1' ' A' ' 51' ' ' TYR . . . -76.42 -11.01 59.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.277 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 26.4 t -52.43 -33.72 45.28 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 110.021 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' SER . . . . . 0.466 ' HB3' ' CG2' ' A' ' 29' ' ' VAL . 0.6 OUTLIER -64.88 -48.74 73.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.981 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.848 ' H ' HG21 ' A' ' 29' ' ' VAL . . . -68.69 -29.21 67.61 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 109.279 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.528 ' CD1' ' O ' ' A' ' 47' ' ' ALA . 3.3 m-85 -67.49 -42.93 82.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.434 1.084 . . . . 0.0 110.964 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 52' ' ' LYS . . . . . 0.445 ' O ' HG22 ' A' ' 55' ' ' THR . 18.6 tttt -74.93 -49.8 18.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 109.33 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.779 HD12 ' HA ' ' A' ' 24' ' ' LEU . 2.4 tm? -67.19 -27.92 67.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.244 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 54' ' ' GLY . . . . . 0.958 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -72.02 -55.12 7.4 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.478 1.112 . . . . 0.0 111.014 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.644 ' HB ' HD13 ' A' ' 70' ' ' LEU . 9.8 t -58.15 -38.5 76.72 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 0.746 . . . . 0.0 110.412 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 56' ' ' TYR . . . . . 0.44 ' CE2' ' HG2' ' A' ' 52' ' ' LYS . 1.8 m-85 -67.69 -43.48 80.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.153 . . . . 0.0 111.016 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.828 HD23 ' O ' ' A' ' 57' ' ' LEU . 3.5 tt -73.46 -24.9 60.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.46 1.1 . . . . 0.0 109.31 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 58' ' ' TYR . . . . . 0.576 ' CD2' ' CB ' ' A' ' 73' ' ' ALA . 4.5 m-85 -85.81 -27.52 25.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.972 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 65.5 mm-40 -145.08 101.65 3.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 110.326 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 26.4 tptp -113.2 -38.36 4.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 1.1 p30 -140.85 175.61 9.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.296 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 65.82 47.21 2.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.283 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 47.9 m -143.59 104.32 4.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 109.971 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 40.1 t -88.04 -52.95 4.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 108.273 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 65' ' ' ASN . . . . . 0.536 ' HB2' ' CD2' ' A' ' 67' ' ' PHE . 3.7 m120 -107.98 178.64 4.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.454 1.097 . . . . 0.0 109.309 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 4.2 pp -84.42 6.88 21.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.467 1.104 . . . . 0.0 109.305 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 67' ' ' PHE . . . . . 0.536 ' CD2' ' HB2' ' A' ' 65' ' ' ASN . 7.1 m-85 -38.09 -39.78 0.43 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 111.008 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 15.2 p-10 -57.0 120.43 7.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.278 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.2 m -86.7 119.95 27.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 110.36 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.644 HD13 ' HB ' ' A' ' 55' ' ' THR . 4.3 tp -73.11 -20.39 60.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.276 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 28.4 m -51.85 -31.83 29.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 110.42 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -60.63 -50.59 72.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.108 . . . . 0.0 110.314 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 73' ' ' ALA . . . . . 0.576 ' CB ' ' CD2' ' A' ' 58' ' ' TYR . . . -64.24 -51.57 63.0 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 109.314 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 74' ' ' ARG . . . . . 0.503 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 37.2 mtm180 -59.95 -29.02 68.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.543 1.152 . . . . 0.0 110.292 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 29.6 t70 -76.1 -33.1 59.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.261 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -65.92 -50.88 62.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 109.267 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 77' ' ' ILE . . . . . 0.639 HG21 HD11 ' A' ' 24' ' ' LEU . 2.5 pt -71.21 -40.86 74.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.238 -179.934 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 78' ' ' LYS . . . . . 0.503 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 51.1 tttt -56.48 -49.14 75.55 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 109.287 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 79' ' ' ASP . . . . . . . . . . . . . 74.1 m-20 -68.35 -33.6 74.58 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -60.93 -46.38 90.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.534 ' CZ ' ' CD2' ' A' ' 30' ' ' LEU . 2.8 m-85 -70.22 -39.11 75.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 111.025 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 26.2 mt-10 -66.49 -30.55 70.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 110.318 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 4.1 m -81.22 -47.53 13.28 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.981 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 84' ' ' TYR . . . . . 0.647 ' CE2' ' CG2' ' A' ' 40' ' ' ILE . 39.7 m-85 -93.61 16.7 13.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 111.005 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 85' ' ' CYS . . . . . 0.521 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -67.59 130.91 44.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.151 . . . . 0.0 108.297 179.978 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.86 -32.08 7.41 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.554 1.159 . . . . 0.0 110.984 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 87' ' ' ILE . . . . . 0.461 ' O ' ' N ' ' A' ' 42' ' ' ASP . 23.9 pt -95.93 100.7 11.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.498 0.763 . . . . 0.0 109.353 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 48.8 p30 -110.48 -21.36 12.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 10.4 t70 -158.53 149.59 20.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.12 . . . . 0.0 109.274 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 2.3 m -81.26 142.14 50.53 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 108.321 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 91' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 -30.21 7.4 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.477 1.777 . . . . 0.0 111.013 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 76.8 mm-40 -78.44 -49.33 13.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.304 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 93' ' ' CYS . . . . . 0.795 ' SG ' HD12 ' A' ' 35' ' ' ILE . 73.9 m -57.18 -32.94 66.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.115 . . . . 0.0 108.29 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 1.4 t -84.28 -36.55 22.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.992 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 14.0 tppt? -69.85 -15.37 63.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.298 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 25.8 t80 -78.03 108.89 11.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 110.987 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 97' ' ' ILE . . . . . 0.412 HD13 ' N ' ' A' ' 98' ' ' ASP . 0.0 OUTLIER -74.35 140.07 18.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 98' ' ' ASP . . . . . 0.412 ' N ' HD13 ' A' ' 97' ' ' ILE . 8.4 t70 -95.86 102.45 14.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 99' ' ' ASP . . . . . 0.434 ' OD2' ' N ' ' A' ' 99' ' ' ASP . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 109.317 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 51.6 mt-10 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.271 -0.27 . . . . 0.0 110.271 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -77.25 -21.55 53.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.307 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 40.4 tt0 -72.84 -33.43 66.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 110.313 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.418 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 74.7 mm-40 -70.62 -49.89 42.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 110.305 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 8.4 pt20 -61.18 -32.05 71.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 110.294 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' TRP . . . . . 0.428 ' CZ3' HD21 ' A' ' 57' ' ' LEU . 36.7 t90 -67.36 -32.86 74.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 108.004 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.699 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -64.11 -43.81 94.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 49.9 mtp -52.52 -19.32 2.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 111.019 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 20.7 tt0 -38.86 -78.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.142 . . . . 0.0 110.301 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.427 ' O ' ' C ' ' A' ' 24' ' ' LEU . 1.2 m -73.56 -53.9 9.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.454 179.943 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.871 HD11 HG21 ' A' ' 77' ' ' ILE . 2.5 tt -37.64 -62.9 0.5 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' MET . . . . . 0.565 ' N ' HD23 ' A' ' 24' ' ' LEU . 1.4 ptm -73.68 -29.22 62.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.098 . . . . 0.0 111.029 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -66.99 -8.25 48.16 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.463 1.102 . . . . 0.0 110.973 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' SER . . . . . 0.964 ' HB2' HD13 ' A' ' 53' ' ' LEU . 2.6 t -63.1 -9.36 10.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 0.751 . . . . 0.0 110.031 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.51 6.56 56.42 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.516 1.135 . . . . 0.0 110.995 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.967 HG21 ' HB2' ' A' ' 50' ' ' ALA . 38.4 t -73.37 -46.04 50.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.531 0.783 . . . . 0.0 109.268 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.881 HD11 ' CE1' ' A' ' 81' ' ' TYR . 82.5 mt -104.85 178.48 4.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.302 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.849 ' HB3' ' HB2' ' A' ' 41' ' ' LEU . . . -122.99 130.69 53.13 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 13.2 ptt180 -125.69 131.05 52.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 110.316 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.569 ' SG ' HG22 ' A' ' 35' ' ' ILE . 4.1 t -90.15 135.13 33.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 108.258 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 11.8 ptp180 -58.02 -26.14 62.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.544 1.153 . . . . 0.0 110.306 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 35' ' ' ILE . . . . . 0.657 HG23 ' CE1' ' A' ' 36' ' ' HIS . 3.7 tt -88.22 -19.73 7.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 0.0 109.335 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 36' ' ' HIS . . . . . 0.657 ' CE1' HG23 ' A' ' 35' ' ' ILE . 1.7 m80 -123.04 103.87 8.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 109.61 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 7.5 m-80 -96.01 -26.5 15.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.258 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 5.9 t70 -93.56 17.81 11.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.123 . . . . 0.0 109.306 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.401 ' CG2' ' HB3' ' A' ' 36' ' ' HIS . 72.3 t -120.09 136.03 58.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.279 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 40' ' ' ILE . . . . . 0.808 HG23 ' CD2' ' A' ' 84' ' ' TYR . 0.0 OUTLIER -126.09 125.07 67.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.461 1.1 . . . . 0.0 109.28 -179.967 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 41' ' ' LEU . . . . . 0.849 ' HB2' ' HB3' ' A' ' 31' ' ' ALA . 1.6 mt -108.81 143.44 37.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.43 ' HA ' HD23 ' A' ' 30' ' ' LEU . 3.8 t0 -107.45 123.71 48.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.256 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 9.6 t -96.31 -33.62 11.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 110.006 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.48 29.81 5.83 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.474 1.109 . . . . 0.0 110.999 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 3.5 m-20 -82.92 176.25 9.43 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 0.747 . . . . 0.0 109.285 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 12.3 m-20 -50.59 103.29 0.05 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.82 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -76.49 -28.65 56.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 5.7 p -54.77 -43.9 73.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.436 1.085 . . . . 0.0 109.991 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.5 t -62.35 -50.45 71.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.02 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.967 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -54.96 -43.9 73.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.145 . . . . 0.0 109.316 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.82 ' CZ ' ' HB1' ' A' ' 47' ' ' ALA . 8.4 m-30 -57.99 -47.18 83.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.105 . . . . 0.0 110.969 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 13.5 tptm -59.46 -49.59 77.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.964 HD13 ' HB2' ' A' ' 27' ' ' SER . 1.0 OUTLIER -62.1 -32.87 73.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 0.0 109.283 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 54' ' ' GLY . . . . . 0.811 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -68.25 -46.05 66.76 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.523 1.139 . . . . 0.0 110.974 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.976 ' CG2' HD13 ' A' ' 70' ' ' LEU . 0.6 OUTLIER -63.66 -34.06 77.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 0.777 . . . . 0.0 110.407 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 4.1 m-30 -67.27 -51.37 53.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 111.007 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.428 HD21 ' CZ3' ' A' ' 19' ' ' TRP . 10.0 tt -64.17 -49.39 72.28 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 58' ' ' TYR . . . . . 0.712 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 9.2 m-85 -63.01 -29.39 70.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 110.965 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 46.7 mm-40 -127.06 99.51 5.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 110.263 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.21 -34.55 10.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 109.306 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -73.05 142.43 47.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 0.0 109.326 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 3.3 p-10 -114.45 -6.31 12.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 109.329 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 10.8 t -63.15 -23.61 67.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.986 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 9.1 t 56.51 32.96 21.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.115 . . . . 0.0 108.274 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 20.5 m120 -48.59 -52.4 23.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 0.0 109.288 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -114.79 142.23 46.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 109.332 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 21.8 m-85 -65.06 103.39 0.74 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 110.936 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 5.3 p30 -86.99 143.39 27.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -102.49 119.95 39.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 110.399 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.976 HD13 ' CG2' ' A' ' 55' ' ' THR . 0.7 OUTLIER -73.02 -35.21 66.74 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.974 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 1.5 m -51.99 -31.97 31.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.418 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 11.1 tp10 -60.25 -50.61 72.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 110.325 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 73' ' ' ALA . . . . . 0.712 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -67.37 -51.49 51.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 109.314 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 74' ' ' ARG . . . . . 0.497 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 22.0 ttm180 -57.95 -29.32 65.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.107 . . . . 0.0 110.335 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 42.2 m-20 -75.95 -38.37 57.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.286 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -59.73 -51.63 68.93 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.459 1.099 . . . . 0.0 109.296 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 77' ' ' ILE . . . . . 0.871 HG21 HD11 ' A' ' 24' ' ' LEU . 3.6 pt -70.18 -53.04 25.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.336 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 78' ' ' LYS . . . . . 0.497 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 0.1 OUTLIER -50.39 -34.48 24.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 109.304 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 79' ' ' ASP . . . . . 0.499 ' O ' ' CB ' ' A' ' 83' ' ' SER . 11.5 t0 -76.73 -35.72 57.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 109.287 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -65.33 -41.7 93.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.304 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.881 ' CE1' HD11 ' A' ' 30' ' ' LEU . 4.6 m-85 -72.21 -43.22 64.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 110.995 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 31.4 tt0 -74.23 -24.06 59.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.561 1.163 . . . . 0.0 110.322 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.499 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 18.3 t -75.94 -47.66 24.3 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.123 . . . . 0.0 109.975 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 84' ' ' TYR . . . . . 0.808 ' CD2' HG23 ' A' ' 40' ' ' ILE . 73.8 m-85 -100.45 7.68 44.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 111.016 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 85' ' ' CYS . . . . . 0.493 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -51.64 135.98 27.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.55 1.156 . . . . 0.0 108.29 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 102.86 0.07 48.64 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.485 1.116 . . . . 0.0 110.984 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 87' ' ' ILE . . . . . 0.462 ' CD1' ' HB3' ' A' ' 84' ' ' TYR . 0.4 OUTLIER -126.52 116.53 45.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.453 0.737 . . . . 0.0 109.305 -179.976 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -110.3 -0.94 17.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.551 1.157 . . . . 0.0 109.306 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 32.9 m-20 -158.18 139.88 13.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.132 . . . . 0.0 109.32 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 21.1 p -65.0 120.65 68.65 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 108.291 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 91' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -18.69 18.59 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.468 1.773 . . . . 0.0 110.991 179.942 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -57.44 -46.87 83.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 110.311 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 1.5 m -56.61 -33.34 66.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 108.348 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 1.7 t -73.62 -36.3 65.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 110.04 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.57 -17.42 60.06 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 109.287 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 5.5 m-85 -118.27 -178.82 3.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 111.015 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 17.1 pt -98.27 147.69 6.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 109.297 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 29.5 t70 -95.88 102.48 14.28 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.535 1.147 . . . . 0.0 109.292 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.096 . . . . 0.0 109.355 -179.993 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 7.0 tt0 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.308 -0.256 . . . . 0.0 110.308 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 45.1 m-20 -90.3 12.81 17.1 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.108 . . . . 0.0 109.334 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 6.0 tt0 -69.71 -45.25 68.66 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.437 1.086 . . . . 0.0 110.303 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.509 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 8.1 pt-20 -71.03 -35.13 71.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.286 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 22.6 mt-30 -58.68 -52.27 66.41 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.109 . . . . 0.0 110.274 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 25.9 t90 -55.48 -33.25 63.52 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.509 ' HB3' ' O ' ' A' ' 17' ' ' GLU . . . -67.44 -43.4 81.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.271 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' MET . . . . . 0.557 ' HE1' ' HB1' ' A' ' 80' ' ' ALA . 0.6 OUTLIER -50.57 -30.85 14.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 111.006 -179.946 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -39.8 -73.79 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.456 1.098 . . . . 0.0 110.298 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.85 HG21 HD22 ' A' ' 57' ' ' LEU . 5.1 t -72.11 -55.37 7.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 1.167 . . . . 0.0 110.409 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.648 ' HA ' HD11 ' A' ' 53' ' ' LEU . 7.8 tt -37.24 -66.48 0.24 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.522 1.139 . . . . 0.0 109.309 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' MET . . . . . 0.81 ' HB2' HD12 ' A' ' 30' ' ' LEU . 0.3 OUTLIER -73.53 -23.91 60.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.527 1.142 . . . . 0.0 110.98 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -67.32 -8.66 51.88 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.475 1.109 . . . . 0.0 110.988 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' SER . . . . . 0.48 ' HB3' HD21 ' A' ' 53' ' ' LEU . 4.2 p -60.82 -13.13 13.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.559 0.799 . . . . 0.0 110.006 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 97.33 2.48 58.99 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.473 1.108 . . . . 0.0 111.02 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.453 ' HB ' ' HB2' ' A' ' 50' ' ' ALA . 3.9 t -73.28 -46.12 50.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.488 0.757 . . . . 0.0 109.29 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.917 HD11 ' CE1' ' A' ' 81' ' ' TYR . 90.9 mt -95.78 177.61 5.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 109.285 -179.953 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -130.52 137.26 49.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.27 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -124.95 148.23 48.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 110.323 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.693 ' CB ' ' CE1' ' A' ' 36' ' ' HIS . 0.1 OUTLIER -72.89 138.31 46.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.095 . . . . 0.0 108.261 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.409 ' HB3' ' NH1' ' A' ' 34' ' ' ARG . 3.2 ptp180 -70.63 -6.0 33.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 110.353 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 13.7 mt -100.47 -16.49 7.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' HIS . . . . . 0.693 ' CE1' ' CB ' ' A' ' 33' ' ' CYS . 2.1 p80 -157.91 128.84 6.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 109.597 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 1.1 m120 -97.42 -8.17 30.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 109.344 179.94 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 68.9 m-20 -79.67 1.47 26.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 109.273 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.639 HG21 ' ND1' ' A' ' 36' ' ' HIS . 90.7 t -101.36 149.47 6.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.553 1.158 . . . . 0.0 109.252 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 40' ' ' ILE . . . . . 0.701 ' CG2' ' CE1' ' A' ' 84' ' ' TYR . 0.6 OUTLIER -125.84 128.75 72.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.095 . . . . 0.0 109.309 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 3.7 mt -129.51 162.58 27.83 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 0.0 109.276 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -97.28 136.53 37.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 109.262 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 3.9 t -107.0 -45.48 4.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 110.038 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 101.2 36.43 3.88 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.534 1.146 . . . . 0.0 111.022 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 2.3 m-80 -112.0 165.47 12.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.539 0.788 . . . . 0.0 109.314 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 8.0 t0 -50.22 99.66 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 109.279 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.905 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -71.19 -11.54 60.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.496 1.123 . . . . 0.0 109.287 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 1.5 m -56.93 -42.47 80.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 110.025 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 22.9 t -61.66 -54.63 40.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.989 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.453 ' HB2' ' HB ' ' A' ' 29' ' ' VAL . . . -53.51 -43.7 68.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.255 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.905 ' CZ ' ' HB1' ' A' ' 47' ' ' ALA . 8.5 m-30 -68.34 -27.98 66.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 111.02 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 26.9 ttmt -70.73 -50.47 35.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.113 . . . . 0.0 109.305 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.809 ' C ' HD12 ' A' ' 53' ' ' LEU . 0.3 OUTLIER -73.53 -28.29 61.8 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 54' ' ' GLY . . . . . 0.631 ' CA ' HD12 ' A' ' 24' ' ' LEU . . . -70.06 -52.11 20.17 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.489 1.118 . . . . 0.0 110.974 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.817 HG23 ' O ' ' A' ' 51' ' ' TYR . 43.3 p -63.76 -43.53 96.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 0.783 . . . . 0.0 110.397 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 20.3 t80 -58.8 -49.9 75.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 110.969 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.85 HD22 HG21 ' A' ' 23' ' ' THR . 1.2 tp -68.37 -35.16 77.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 0.0 109.277 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 58' ' ' TYR . . . . . 0.517 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 1.1 m-85 -63.49 -41.8 98.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 111.005 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 40.2 mm-40 -147.88 133.91 19.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 110.309 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 27.5 mmtm -71.35 140.16 50.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 51.8 t0 -61.7 -19.41 62.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.135 . . . . 0.0 109.306 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 7.6 t-20 -60.29 -42.76 96.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 0.0 109.288 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 9.9 p -62.64 142.06 58.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.113 . . . . 0.0 109.982 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 94.7 m -74.93 -11.23 60.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 108.313 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 11.7 t-20 66.14 45.0 2.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 109.324 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.512 HD23 ' H ' ' A' ' 66' ' ' LEU . 1.3 pt? -91.81 -35.43 14.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.291 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 11.9 t80 -90.2 -49.15 6.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 0.0 111.016 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -92.08 143.19 26.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 0.0 109.267 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.1 p -107.56 129.88 54.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 0.0 110.403 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.807 HD21 ' HB ' ' A' ' 55' ' ' THR . 0.8 OUTLIER -67.83 -32.4 72.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.308 179.955 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 14.7 m -57.47 -33.76 68.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 110.403 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -59.45 -50.52 73.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 110.327 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -62.14 -45.37 93.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 0.0 109.312 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 74' ' ' ARG . . . . . . . . . . . . . 43.6 ttt180 -53.69 -43.68 69.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 110.282 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 75' ' ' ASP . . . . . 0.49 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 11.8 t70 -75.87 -31.44 59.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -59.42 -51.29 70.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.33 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 77' ' ' ILE . . . . . 0.62 ' CD1' HD11 ' A' ' 24' ' ' LEU . 4.1 mt -72.13 -52.86 22.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 109.281 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 5.0 tppt? -53.59 -29.04 35.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 79' ' ' ASP . . . . . 0.49 ' CB ' ' O ' ' A' ' 75' ' ' ASP . 4.0 t70 -73.56 -48.96 28.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 80' ' ' ALA . . . . . 0.557 ' HB1' ' HE1' ' A' ' 21' ' ' MET . . . -58.59 -45.16 89.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 109.313 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.917 ' CE1' HD11 ' A' ' 30' ' ' LEU . 6.1 m-85 -60.97 -47.93 84.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 110.999 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 23.4 tp10 -70.66 -24.44 62.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 110.259 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 33.4 t -67.95 -47.74 67.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.03 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 84' ' ' TYR . . . . . 0.701 ' CE1' ' CG2' ' A' ' 40' ' ' ILE . 73.6 m-85 -98.01 -3.84 37.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 111.041 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 85' ' ' CYS . . . . . 0.462 ' N ' ' O ' ' A' ' 81' ' ' TYR . 1.3 t -48.76 142.22 6.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.128 . . . . 0.0 108.297 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 100.92 2.95 55.06 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.487 1.117 . . . . 0.0 110.985 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 87' ' ' ILE . . . . . 0.559 HD11 ' HB3' ' A' ' 84' ' ' TYR . 1.2 pt -126.51 114.2 36.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.526 0.78 . . . . 0.0 109.339 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -97.36 -14.0 21.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 40.4 m-20 -151.52 130.12 12.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 109.293 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 90' ' ' CYS . . . . . 0.435 ' O ' ' SG ' ' A' ' 90' ' ' CYS . 0.0 OUTLIER -51.33 107.06 0.74 Allowed Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.538 1.149 . . . . 0.0 108.314 179.956 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.451 ' O ' ' N ' ' A' ' 95' ' ' LYS . 18.3 Cg_endo -74.99 -17.21 19.74 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.503 1.791 . . . . 0.0 110.998 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 2.9 tp-100 -57.08 -28.15 62.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 110.286 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 1.7 m -76.48 -33.22 58.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 108.275 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 1.5 t -89.96 -9.11 49.99 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 109.995 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 91' ' ' PRO . 3.0 mmmp? -94.59 -32.9 13.23 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.137 . . . . 0.0 109.358 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 8.7 t80 -119.44 -178.75 3.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 110.989 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 67.5 mt -64.84 152.14 9.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.538 1.149 . . . . 0.0 109.335 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 4.1 t0 -95.99 102.46 14.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.139 . . . . 0.0 109.251 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 1.2 p30 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.45 1.094 . . . . 0.0 109.286 179.978 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 9.1 mp0 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.286 -0.264 . . . . 0.0 110.286 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 44.4 m-20 -145.46 161.44 39.69 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.343 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' GLN . . . . . 0.411 ' N ' ' CD ' ' A' ' 16' ' ' GLN . 10.6 mp0 -68.02 -42.87 80.0 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 110.303 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.821 ' OE1' ' HB1' ' A' ' 76' ' ' ALA . 0.0 OUTLIER -57.36 -48.63 78.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.567 1.167 . . . . 0.0 110.311 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 12.0 tt0 -56.1 -31.51 63.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 0.0 110.295 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 8.9 t90 -70.61 -47.57 59.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 0.0 108.033 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -56.84 -29.58 62.97 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.118 . . . . 0.0 109.342 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' MET . . . . . 0.437 ' CE ' HD12 ' A' ' 40' ' ' ILE . 1.2 ttm -55.56 -18.83 8.29 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 1.109 . . . . 0.0 110.989 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.421 ' C ' ' O ' ' A' ' 21' ' ' MET . 1.4 pt20 -37.59 -63.82 0.43 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 110.328 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.497 ' HB ' HD13 ' A' ' 57' ' ' LEU . 1.9 m -78.19 -59.03 2.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 110.392 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.788 HD12 ' CA ' ' A' ' 54' ' ' GLY . 7.9 tt -34.45 -65.19 0.21 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 109.335 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 25' ' ' MET . . . . . 0.681 ' HE2' ' HB2' ' A' ' 30' ' ' LEU . 6.8 ttm -73.58 -32.65 64.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 110.968 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -55.87 -16.5 12.65 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.485 1.115 . . . . 0.0 110.948 -179.943 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 30.6 t -62.6 -12.58 23.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 0.744 . . . . 0.0 110.036 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 89.54 21.08 41.87 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.496 1.123 . . . . 0.0 110.994 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.798 HG21 ' N ' ' A' ' 50' ' ' ALA . 16.2 t -73.25 -46.15 51.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.475 0.75 . . . . 0.0 109.269 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.697 HD11 ' CE1' ' A' ' 81' ' ' TYR . 17.2 mt -99.21 178.19 4.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 109.292 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -112.01 137.94 49.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -125.15 131.14 53.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 110.3 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.54 ' CB ' ' CE1' ' A' ' 36' ' ' HIS . 0.7 OUTLIER -66.14 127.35 31.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 108.303 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.653 ' HD2' HD12 ' A' ' 35' ' ' ILE . 0.0 OUTLIER -60.93 -16.05 37.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 110.3 179.985 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 35' ' ' ILE . . . . . 0.653 HD12 ' HD2' ' A' ' 34' ' ' ARG . 3.0 mp -86.26 -19.45 8.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 109.34 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 36' ' ' HIS . . . . . 0.54 ' CE1' ' CB ' ' A' ' 33' ' ' CYS . 2.7 p80 -159.54 116.77 2.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.658 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 6.0 p30 -93.26 -8.27 42.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 27.1 m-20 -81.23 3.36 24.11 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.467 1.105 . . . . 0.0 109.283 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.408 HG23 ' HB2' ' A' ' 36' ' ' HIS . 21.1 t -109.63 155.69 10.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 109.256 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 40' ' ' ILE . . . . . 0.666 HG23 ' CG ' ' A' ' 84' ' ' TYR . 0.5 OUTLIER -124.72 115.28 43.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.29 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 11.7 mt -113.79 140.0 48.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.266 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.431 ' N ' ' O ' ' A' ' 87' ' ' ILE . 0.1 OUTLIER -59.33 127.37 31.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 -179.976 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 43' ' ' SER . . . . . 0.447 ' H ' HD23 ' A' ' 30' ' ' LEU . 13.5 t -92.07 -52.83 4.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 110.021 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 101.94 -4.05 52.56 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.572 1.17 . . . . 0.0 111.026 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 23.2 m-80 -81.9 167.14 19.27 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.527 0.781 . . . . 0.0 109.289 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 54.9 m-20 -51.78 108.89 0.31 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 109.256 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.559 ' CB ' ' CZ ' ' A' ' 51' ' ' TYR . . . -75.96 -12.32 60.12 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 48' ' ' SER . . . . . 0.498 ' HA ' ' CD2' ' A' ' 51' ' ' TYR . 27.8 p -53.18 -31.72 44.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.135 . . . . 0.0 110.013 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.26 -46.14 81.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.438 1.086 . . . . 0.0 110.021 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.798 ' N ' HG21 ' A' ' 29' ' ' VAL . . . -64.57 -33.04 74.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.535 1.147 . . . . 0.0 109.342 179.935 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.559 ' CZ ' ' CB ' ' A' ' 47' ' ' ALA . 6.2 m-30 -71.69 -44.6 63.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 111.017 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 22.5 mtmm -64.92 -50.85 64.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.133 . . . . 0.0 109.324 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.472 HD11 HG22 ' A' ' 23' ' ' THR . 2.6 tm? -72.25 -30.01 64.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.1 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 54' ' ' GLY . . . . . 0.788 ' CA ' HD12 ' A' ' 24' ' ' LEU . . . -65.34 -48.73 66.22 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.458 1.098 . . . . 0.0 111.022 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 55' ' ' THR . . . . . 1.0 HG23 HD21 ' A' ' 70' ' ' LEU . 1.2 m -68.94 -37.35 78.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 0.778 . . . . 0.0 110.414 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 89.5 t80 -58.61 -46.29 87.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.142 . . . . 0.0 110.994 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.663 HD23 ' C ' ' A' ' 57' ' ' LEU . 3.2 tt -76.0 -49.4 17.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 1.1 . . . . 0.0 109.36 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 58' ' ' TYR . . . . . 0.608 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 3.2 m-85 -51.12 -38.92 54.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 0.0 111.036 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 16.6 tt0 -102.43 122.44 44.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 110.298 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -164.76 174.78 10.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.148 . . . . 0.0 109.308 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 2.2 p30 46.86 30.36 1.2 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.315 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 12.5 p-10 -50.99 112.51 0.73 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.14 . . . . 0.0 109.289 -179.968 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 6.9 t -112.9 -3.43 14.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 109.94 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 4.4 m 64.13 33.58 11.79 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.491 1.119 . . . . 0.0 108.306 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 34.6 t30 -90.42 -52.73 4.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.328 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.463 ' HA ' HD23 ' A' ' 66' ' ' LEU . 13.0 mt -134.12 114.19 12.87 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.494 1.122 . . . . 0.0 109.302 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 9.0 t80 -61.83 116.44 4.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.13 . . . . 0.0 111.0 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 63.8 t30 -89.65 134.22 34.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 109.29 -179.943 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.7 m -78.15 121.44 24.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.155 . . . . 0.0 110.395 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 1.0 HD21 HG23 ' A' ' 55' ' ' THR . 0.3 OUTLIER -71.15 -34.91 71.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 0.0 109.259 -179.969 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 3.7 m -52.0 -35.3 46.18 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.532 1.145 . . . . 0.0 110.411 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 13.1 tm-20 -59.83 -49.07 79.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.296 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -60.2 -51.05 71.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.292 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 74' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.27 -36.38 63.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 110.286 -179.941 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 75' ' ' ASP . . . . . 0.451 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 9.5 t70 -74.58 -30.67 61.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.543 1.152 . . . . 0.0 109.322 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.821 ' HB1' ' OE1' ' A' ' 17' ' ' GLU . . . -67.44 -39.51 85.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 77' ' ' ILE . . . . . 0.667 HG12 HD11 ' A' ' 24' ' ' LEU . 7.1 mt -78.5 -42.29 25.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.313 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 78' ' ' LYS . . . . . 0.484 ' O ' ' CG ' ' A' ' 82' ' ' GLU . 0.5 OUTLIER -68.19 -28.36 67.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.122 . . . . 0.0 109.27 -179.969 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 79' ' ' ASP . . . . . 0.491 ' O ' ' CB ' ' A' ' 83' ' ' SER . 6.8 t70 -75.99 -50.66 14.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 80' ' ' ALA . . . . . 0.405 ' HB1' ' CE ' ' A' ' 21' ' ' MET . . . -62.42 -39.9 94.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.092 . . . . 0.0 109.285 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.697 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.6 m-85 -70.81 -52.26 21.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 111.031 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.484 ' CG ' ' O ' ' A' ' 78' ' ' LYS . 10.4 mm-40 -66.63 -23.69 66.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 110.317 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.491 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 16.4 t -78.19 -47.65 17.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.545 1.153 . . . . 0.0 110.033 179.93 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 84' ' ' TYR . . . . . 0.666 ' CG ' HG23 ' A' ' 40' ' ' ILE . 28.2 m-85 -94.19 5.63 51.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 111.0 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 85' ' ' CYS . . . . . 0.512 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.1 OUTLIER -70.29 142.24 52.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.521 1.138 . . . . 0.0 108.259 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 108.2 -12.76 37.12 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.542 1.151 . . . . 0.0 111.001 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 87' ' ' ILE . . . . . 0.489 ' CD1' ' O ' ' A' ' 84' ' ' TYR . 0.1 OUTLIER -126.52 102.29 9.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.506 0.768 . . . . 0.0 109.341 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 14.2 p30 -98.42 -20.9 16.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 25.0 p30 -158.55 150.07 20.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 2.8 m -78.47 142.43 62.36 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 108.249 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 91' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 -29.04 8.54 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.508 1.793 . . . . 0.0 110.974 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 12.0 tp-100 -78.64 -39.17 37.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 110.285 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 69.4 m -62.53 -38.6 90.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 108.324 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 3.9 t -79.0 -33.46 44.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 110.007 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -68.55 -25.73 65.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.258 -179.946 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 1.3 t80 -105.32 110.36 22.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 111.015 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 8.0 mt -120.27 138.07 52.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 109.292 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -95.92 102.51 14.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 109.26 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 7.8 t70 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.145 . . . . 0.0 109.293 179.994 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 7.2 pt-20 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.312 -0.255 . . . . 0.0 110.312 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER 43.87 38.65 2.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 14.2 tt0 -64.92 -46.44 81.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.263 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 41.3 mt-10 -51.23 -34.85 34.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.439 1.087 . . . . 0.0 110.34 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.4 mp0 -63.91 -31.35 72.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.141 . . . . 0.0 110.314 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 16.8 t90 -53.98 -32.9 55.46 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.469 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -60.81 -49.34 77.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 109.301 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' MET . . . . . 0.747 ' HE1' ' SD ' ' A' ' 25' ' ' MET . 33.3 mtp -50.34 -24.94 3.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 111.032 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 5.6 tp-100 -39.03 -77.52 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 0.0 110.307 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -61.58 -45.5 93.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 110.376 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.568 ' CD1' ' CA ' ' A' ' 54' ' ' GLY . 0.4 OUTLIER -40.67 -73.84 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.435 1.084 . . . . 0.0 109.278 -179.989 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 25' ' ' MET . . . . . 0.747 ' SD ' ' HE1' ' A' ' 21' ' ' MET . 13.6 mtp -56.14 -33.46 65.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 110.996 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -66.23 -16.95 65.41 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.546 1.154 . . . . 0.0 111.04 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' SER . . . . . 0.925 ' CB ' HD13 ' A' ' 53' ' ' LEU . 1.1 p -65.46 -21.52 66.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.552 0.795 . . . . 0.0 110.007 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 96.98 15.48 39.03 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.494 1.121 . . . . 0.0 110.969 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.961 HG11 ' HB2' ' A' ' 50' ' ' ALA . 28.1 t -73.72 -47.31 44.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.506 0.768 . . . . 0.0 109.291 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.526 ' CD1' ' CZ ' ' A' ' 81' ' ' TYR . 13.2 mt -106.83 177.89 4.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -116.57 139.86 50.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.464 1.103 . . . . 0.0 109.239 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 7.3 mtp180 -124.72 155.57 39.06 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.463 1.102 . . . . 0.0 110.298 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.473 ' CB ' ' CE1' ' A' ' 36' ' ' HIS . 1.2 m -65.99 138.59 57.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 108.243 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 13.2 ptp180 -71.4 -5.33 31.9 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.441 1.088 . . . . 0.0 110.283 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 35' ' ' ILE . . . . . 0.792 HD12 ' SG ' ' A' ' 93' ' ' CYS . 10.6 mt -105.69 -18.81 6.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.12 . . . . 0.0 109.351 179.937 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 36' ' ' HIS . . . . . 0.473 ' CE1' ' CB ' ' A' ' 33' ' ' CYS . 1.0 OUTLIER -152.37 126.37 9.09 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.494 1.121 . . . . 0.0 109.608 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -97.76 -7.78 29.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 16.6 t70 -79.46 1.42 25.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.562 1.164 . . . . 0.0 109.29 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.419 HG11 ' HB2' ' A' ' 33' ' ' CYS . 2.4 p -104.86 155.6 6.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 0.0 109.316 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 40' ' ' ILE . . . . . 0.638 HG21 ' CE2' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -123.29 130.31 74.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.105 . . . . 0.0 109.317 -179.988 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 41' ' ' LEU . . . . . 0.505 HD23 ' O ' ' A' ' 40' ' ' ILE . 0.6 OUTLIER -136.96 141.6 42.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 109.269 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.459 ' HA ' ' CD2' ' A' ' 30' ' ' LEU . 8.9 m-20 -59.44 131.16 50.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.125 . . . . 0.0 109.344 179.942 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 48.1 t -96.56 -27.22 14.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.14 . . . . 0.0 110.007 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 88.25 21.07 46.65 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.536 1.148 . . . . 0.0 110.996 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 12.4 t-20 -113.82 163.69 14.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 0.774 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 16.2 m-20 -55.3 115.84 2.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.3 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.613 ' HB1' ' CE1' ' A' ' 51' ' ' TYR . . . -71.97 -17.49 62.06 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 109.331 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 48' ' ' SER . . . . . 0.536 ' HA ' ' CD2' ' A' ' 51' ' ' TYR . 39.0 m -52.89 -32.59 45.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 0.0 109.994 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.8 m -62.29 -55.06 31.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.465 1.103 . . . . 0.0 109.971 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.961 ' HB2' HG11 ' A' ' 29' ' ' VAL . . . -58.39 -41.4 84.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.289 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 1.015 ' O ' HG23 ' A' ' 55' ' ' THR . 9.2 m-30 -55.02 -43.43 73.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.128 . . . . 0.0 111.013 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.88 -44.26 81.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.457 1.098 . . . . 0.0 109.315 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.934 HD12 ' HA ' ' A' ' 50' ' ' ALA . 1.5 mt -62.81 -32.49 73.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.266 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 54' ' ' GLY . . . . . 0.6 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -76.09 -41.81 26.06 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.536 1.147 . . . . 0.0 110.99 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 55' ' ' THR . . . . . 1.015 HG23 ' O ' ' A' ' 51' ' ' TYR . 41.7 p -61.52 -36.33 80.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 0.79 . . . . 0.0 110.45 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 56' ' ' TYR . . . . . 0.43 ' CD1' ' N ' ' A' ' 57' ' ' LEU . 1.8 t80 -73.71 -52.33 13.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 0.0 110.959 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.885 HD22 ' O ' ' A' ' 57' ' ' LEU . 0.0 OUTLIER -57.69 -49.52 76.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.547 1.154 . . . . 0.0 109.335 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 58' ' ' TYR . . . . . 0.805 ' N ' HD13 ' A' ' 57' ' ' LEU . 9.7 m-85 -60.91 -52.15 66.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 110.992 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 59' ' ' GLN . . . . . 0.424 ' CG ' HD22 ' A' ' 66' ' ' LEU . 6.7 tt0 -92.1 103.31 15.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 110.266 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -146.13 104.79 3.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 32.5 m-20 -167.25 168.36 13.42 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 109.328 179.948 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 55.5 m-80 -104.26 -9.48 18.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 -179.952 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 48.1 t -125.03 172.31 9.54 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 109.997 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 86.8 m -95.06 16.36 16.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 108.29 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.9 m120 -75.14 -9.77 58.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 109.302 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.532 ' C ' HD12 ' A' ' 66' ' ' LEU . 2.1 pp -53.29 131.53 37.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.44 1.088 . . . . 0.0 109.276 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 81.9 m-85 -98.19 -18.32 18.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 111.007 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 6.1 t-20 -60.51 130.08 44.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.288 -179.937 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.1 p -91.83 138.71 31.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.429 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.584 HD12 ' NH2' ' A' ' 74' ' ' ARG . 0.2 OUTLIER -67.5 -43.69 80.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.275 -179.951 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 19.1 m -52.69 -33.06 45.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.439 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 20.0 mm-40 -72.98 -31.21 64.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 110.345 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 73' ' ' ALA . . . . . 0.621 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -69.22 -51.45 37.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 109.335 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 74' ' ' ARG . . . . . 0.584 ' NH2' HD12 ' A' ' 70' ' ' LEU . 5.3 ptp180 -66.48 -32.68 74.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 110.275 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 75' ' ' ASP . . . . . 0.453 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 23.2 t70 -75.94 -31.45 59.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.149 . . . . 0.0 109.278 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -68.01 -45.21 74.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 77' ' ' ILE . . . . . 0.535 ' CG2' HD21 ' A' ' 24' ' ' LEU . 10.7 mt -74.25 -39.58 49.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.279 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 78' ' ' LYS . . . . . 0.443 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 15.7 tptm -70.48 -28.97 65.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.563 1.164 . . . . 0.0 109.317 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 79' ' ' ASP . . . . . 0.492 ' O ' ' CB ' ' A' ' 83' ' ' SER . 5.7 m-20 -70.9 -50.8 31.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 109.281 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -64.19 -49.7 70.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.343 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.526 ' CZ ' ' CD1' ' A' ' 30' ' ' LEU . 4.7 m-85 -60.01 -45.77 91.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.973 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.443 ' CB ' ' O ' ' A' ' 78' ' ' LYS . 8.8 tp10 -74.76 -24.09 58.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.321 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.492 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 12.6 t -78.48 -24.79 45.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 109.986 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 84' ' ' TYR . . . . . 0.638 ' CE2' HG21 ' A' ' 40' ' ' ILE . 35.9 m-85 -112.61 -6.3 13.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 0.0 111.01 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 85' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 81' ' ' TYR . 21.5 p -48.08 140.57 6.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 108.292 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 101.41 -23.88 33.63 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.468 1.105 . . . . 0.0 110.974 179.95 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 87' ' ' ILE . . . . . 0.46 ' CD1' ' O ' ' A' ' 84' ' ' TYR . 4.5 mp -89.86 133.45 31.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.52 0.776 . . . . 0.0 109.303 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -116.14 -38.87 3.51 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.133 . . . . 0.0 109.302 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -149.41 139.42 22.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 90' ' ' CYS . . . . . 0.408 ' HA ' ' HD3' ' A' ' 91' ' ' PRO . 0.5 OUTLIER -66.97 138.28 95.03 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.14 . . . . 0.0 108.293 -179.949 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.408 ' HD3' ' HA ' ' A' ' 90' ' ' CYS . 18.3 Cg_endo -75.06 -22.32 14.83 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.507 1.793 . . . . 0.0 110.998 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 15.9 mt-30 -57.38 -22.74 44.71 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.485 1.116 . . . . 0.0 110.293 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 93' ' ' CYS . . . . . 0.792 ' SG ' HD12 ' A' ' 35' ' ' ILE . 1.3 m -76.14 -36.22 58.89 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 108.253 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 49.3 p -83.34 -16.49 45.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 110.009 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.17 -32.24 17.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.128 . . . . 0.0 109.328 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 9.1 t80 -128.56 134.05 48.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 111.022 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 97' ' ' ILE . . . . . 0.491 ' C ' HD12 ' A' ' 97' ' ' ILE . 1.6 pp -67.72 161.29 3.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.327 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 23.4 t0 -95.93 102.45 14.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 109.249 -179.927 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 35.4 p-10 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.308 -179.998 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.242 -0.281 . . . . 0.0 110.242 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -104.86 154.52 19.94 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.108 . . . . 0.0 109.27 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 23.9 mm100 -66.25 -35.75 81.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.289 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.45 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 3.0 mp0 -51.38 -52.04 49.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.096 . . . . 0.0 110.328 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 62.2 tt0 -56.2 -37.17 69.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 110.322 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 10.2 t90 -62.4 -34.02 75.91 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.122 . . . . 0.0 108.023 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.45 ' HB3' ' O ' ' A' ' 17' ' ' GLU . . . -68.11 -48.51 65.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 0.0 109.255 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' MET . . . . . 0.468 ' O ' ' CG ' ' A' ' 25' ' ' MET . 73.0 mtp -51.0 -34.59 29.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.976 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.414 ' O ' ' N ' ' A' ' 26' ' ' GLY . 15.0 mm100 -38.23 -83.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 110.303 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.478 ' O ' ' C ' ' A' ' 24' ' ' LEU . 96.8 m -61.75 -55.14 33.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.141 . . . . 0.0 110.379 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.882 ' O ' HD21 ' A' ' 53' ' ' LEU . 9.1 tt -33.82 -71.31 0.06 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.442 1.089 . . . . 0.0 109.281 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' MET . . . . . 0.578 ' HB2' HD12 ' A' ' 30' ' ' LEU . 1.3 ppp? -73.03 -19.58 61.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 110.986 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.428 ' N ' ' HG3' ' A' ' 25' ' ' MET . . . -71.62 -8.44 67.33 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.488 1.118 . . . . 0.0 111.017 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 27' ' ' SER . . . . . 0.828 ' HB2' HD13 ' A' ' 53' ' ' LEU . 8.2 t -62.98 -9.25 9.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.424 0.72 . . . . 0.0 109.952 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.45 10.31 51.09 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.476 1.11 . . . . 0.0 111.002 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.965 HG11 ' HB2' ' A' ' 50' ' ' ALA . 63.2 t -73.42 -45.98 50.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.509 0.77 . . . . 0.0 109.298 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.867 HD11 ' CE1' ' A' ' 81' ' ' TYR . 69.9 mt -98.8 177.87 5.15 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.256 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -123.4 130.55 52.87 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.439 1.087 . . . . 0.0 109.307 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 16.6 ptt-85 -126.45 154.57 43.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.152 . . . . 0.0 110.314 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.665 ' SG ' HG22 ' A' ' 35' ' ' ILE . 12.8 t -90.11 138.6 31.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.143 . . . . 0.0 108.311 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 37.1 mmm-85 -57.89 -25.53 60.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 110.297 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 35' ' ' ILE . . . . . 0.878 HG23 ' CD2' ' A' ' 36' ' ' HIS . 0.0 OUTLIER -94.14 -16.78 7.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.311 -179.996 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 36' ' ' HIS . . . . . 0.878 ' CD2' HG23 ' A' ' 35' ' ' ILE . 5.4 m80 -119.46 104.25 10.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 109.593 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 14.9 p30 -98.0 -14.6 20.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.125 . . . . 0.0 109.306 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 4.2 t70 -98.8 -15.09 19.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.316 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.548 HG12 ' CD1' ' A' ' 41' ' ' LEU . 55.7 t -83.51 140.65 15.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.566 1.166 . . . . 0.0 109.3 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 40' ' ' ILE . . . . . 0.838 HG23 ' CD2' ' A' ' 84' ' ' TYR . 0.4 OUTLIER -126.07 123.24 63.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.505 1.128 . . . . 0.0 109.291 179.991 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 41' ' ' LEU . . . . . 0.661 HD21 ' N ' ' A' ' 90' ' ' CYS . 5.4 mp -118.08 156.0 29.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 22.5 t0 -87.48 120.9 29.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 4.8 t -95.0 -25.63 16.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.994 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 88.51 -6.09 83.97 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.552 1.157 . . . . 0.0 111.025 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 8.4 t-20 -54.32 171.97 0.1 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.514 0.773 . . . . 0.0 109.306 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -54.68 110.4 0.64 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.266 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.688 ' HB1' ' CE2' ' A' ' 51' ' ' TYR . . . -71.95 -27.04 62.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.325 179.958 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 47.9 t -58.97 -35.61 73.45 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.485 1.115 . . . . 0.0 110.005 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 19.0 t -67.08 -46.08 75.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.144 . . . . 0.0 110.059 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.965 ' HB2' HG11 ' A' ' 29' ' ' VAL . . . -57.09 -45.02 83.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.48 1.112 . . . . 0.0 109.331 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.814 ' O ' HG23 ' A' ' 55' ' ' THR . 9.2 m-85 -75.2 -25.97 58.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 111.034 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 52' ' ' LYS . . . . . 0.589 ' O ' ' CD1' ' A' ' 56' ' ' TYR . 35.9 ttmt -65.12 -51.13 63.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.882 HD21 ' O ' ' A' ' 24' ' ' LEU . 0.2 OUTLIER -72.64 -39.59 67.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.296 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 54' ' ' GLY . . . . . 0.609 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -57.53 -51.79 55.71 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.51 1.131 . . . . 0.0 111.011 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.814 HG23 ' O ' ' A' ' 51' ' ' TYR . 71.6 p -68.24 -33.4 74.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.557 0.798 . . . . 0.0 110.402 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 56' ' ' TYR . . . . . 0.589 ' CD1' ' O ' ' A' ' 52' ' ' LYS . 3.4 m-30 -60.5 -47.37 86.44 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 111.034 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.449 ' CD2' ' OD1' ' A' ' 61' ' ' ASP . 7.6 tt -76.93 -50.17 13.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 179.942 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 58' ' ' TYR . . . . . 0.609 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 3.9 m-85 -49.34 -54.96 14.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.135 . . . . 0.0 111.025 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 59' ' ' GLN . . . . . 0.478 ' CG ' ' N ' ' A' ' 60' ' ' LYS . 2.5 pt20 -59.3 -46.79 87.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.123 . . . . 0.0 110.293 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 60' ' ' LYS . . . . . 0.478 ' N ' ' CG ' ' A' ' 59' ' ' GLN . 0.0 OUTLIER -133.74 122.49 23.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.442 1.089 . . . . 0.0 109.285 -179.965 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 61' ' ' ASP . . . . . 0.449 ' OD1' ' CD2' ' A' ' 57' ' ' LEU . 4.6 m-20 -107.98 178.39 4.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 2.9 t30 -89.89 103.6 16.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 109.311 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 33.8 t 63.5 48.24 3.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.992 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 1.5 m -150.52 169.91 20.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.556 1.16 . . . . 0.0 108.276 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 11.9 p-10 -109.04 179.86 4.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 0.0 109.296 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.4 HD13 ' C ' ' A' ' 66' ' ' LEU . 2.5 tm? -135.1 112.59 10.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 0.0 109.311 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 45.2 t80 -114.65 -19.97 10.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 110.994 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 3.7 m120 -86.09 143.24 28.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.266 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 3.5 t -74.8 169.7 17.37 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 110.387 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.558 HD12 ' HB3' ' A' ' 73' ' ' ALA . 8.3 tp -73.03 -32.74 65.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 9.1 m -51.89 -34.98 43.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.15 . . . . 0.0 110.389 179.95 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 72' ' ' GLU . . . . . 0.614 ' O ' ' HB2' ' A' ' 76' ' ' ALA . 9.3 tp10 -75.01 -29.47 60.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.292 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 73' ' ' ALA . . . . . 0.558 ' HB3' HD12 ' A' ' 70' ' ' LEU . . . -69.44 -51.61 34.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 74' ' ' ARG . . . . . 0.49 ' O ' ' CG ' ' A' ' 78' ' ' LYS . 36.1 mtm-85 -65.98 -37.35 85.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 110.3 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 13.6 m-20 -74.72 -30.57 61.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.341 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.614 ' HB2' ' O ' ' A' ' 72' ' ' GLU . . . -66.51 -45.92 77.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.289 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 77' ' ' ILE . . . . . 0.686 ' CG2' ' CE1' ' A' ' 81' ' ' TYR . 3.3 mt -76.49 -35.96 27.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 78' ' ' LYS . . . . . 0.49 ' CG ' ' O ' ' A' ' 74' ' ' ARG . 11.0 mmmt -71.02 -28.78 64.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.15 . . . . 0.0 109.336 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 79' ' ' ASP . . . . . 0.494 ' O ' ' CB ' ' A' ' 83' ' ' SER . 45.8 m-20 -74.45 -49.57 21.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 109.337 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -63.45 -49.11 74.96 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.479 1.112 . . . . 0.0 109.298 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.867 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.3 m-85 -57.9 -54.05 51.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 110.977 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.407 ' HA ' ' CB ' ' A' ' 85' ' ' CYS . 1.1 pp20? -69.09 -25.07 64.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.329 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.494 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 4.7 t -63.33 -47.5 81.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 109.985 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 84' ' ' TYR . . . . . 0.838 ' CD2' HG23 ' A' ' 40' ' ' ILE . 73.7 m-85 -98.36 -9.69 24.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 111.012 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 85' ' ' CYS . . . . . 0.436 ' N ' ' O ' ' A' ' 81' ' ' TYR . 7.2 t -43.36 142.0 1.2 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 108.288 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 102.53 4.03 49.75 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.488 1.117 . . . . 0.0 111.012 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 87' ' ' ILE . . . . . 0.656 HG22 HD23 ' A' ' 41' ' ' LEU . 22.2 mt -126.12 107.81 18.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.499 0.764 . . . . 0.0 109.293 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 17.2 t70 -102.35 -3.27 27.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 89' ' ' ASP . . . . . 0.416 ' N ' HD23 ' A' ' 41' ' ' LEU . 29.9 t0 -158.56 129.92 6.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 90' ' ' CYS . . . . . 0.661 ' N ' HD21 ' A' ' 41' ' ' LEU . 7.4 p -62.16 125.04 84.58 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 108.257 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.447 ' O ' ' N ' ' A' ' 95' ' ' LYS . 18.1 Cg_endo -75.08 -14.59 20.92 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.515 1.797 . . . . 0.0 110.948 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 2.5 mp0 -62.9 -46.45 87.77 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.107 . . . . 0.0 110.336 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 5.1 m -62.71 -35.72 80.65 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 108.283 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 53.6 p -82.18 -16.4 49.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.973 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 91' ' ' PRO . 14.2 tttp -80.97 -33.5 33.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 109.295 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 48.3 t80 -54.15 108.74 0.4 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 111.03 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 7.9 tp -138.0 152.57 26.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.433 1.083 . . . . 0.0 109.262 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 21.6 p-10 -95.9 102.46 14.26 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.53 1.144 . . . . 0.0 109.297 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 9.6 t0 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.1 . . . . 0.0 109.28 -179.978 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 34.0 mt-10 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.282 -0.266 . . . . 0.0 110.282 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.418 ' OD1' ' CG ' ' A' ' 18' ' ' GLN . 1.2 p30 -97.88 177.95 5.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 15.7 mm-40 -62.5 -51.39 67.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 0.0 110.345 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 26.1 pt-20 -51.18 -35.15 34.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 110.324 179.932 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.418 ' CG ' ' OD1' ' A' ' 15' ' ' ASP . 4.9 mm-40 -65.76 -31.99 73.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.448 1.092 . . . . 0.0 110.288 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 44.6 t90 -55.12 -39.77 69.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 107.993 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.424 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -72.82 -39.26 66.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.268 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' MET . . . . . 0.595 ' HE1' ' SD ' ' A' ' 25' ' ' MET . 6.1 mtp -55.93 -16.91 5.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 111.017 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 25.4 mt-30 -47.98 -92.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 110.328 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.458 ' O ' ' N ' ' A' ' 27' ' ' SER . 85.9 m -49.14 -44.96 43.06 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 110.39 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 1.094 HD21 HG23 ' A' ' 77' ' ' ILE . 0.4 OUTLIER -40.88 -67.67 0.23 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 109.321 -179.989 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 25' ' ' MET . . . . . 0.595 ' SD ' ' HE1' ' A' ' 21' ' ' MET . 0.2 OUTLIER -58.2 -30.48 66.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.973 179.967 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -77.71 -8.9 87.18 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.465 1.103 . . . . 0.0 111.02 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' SER . . . . . 0.696 ' OG ' HD13 ' A' ' 53' ' ' LEU . 20.2 m -63.83 -26.07 68.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.435 0.726 . . . . 0.0 109.974 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 95.8 7.71 58.63 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.457 1.098 . . . . 0.0 111.02 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.68 HG11 ' HB2' ' A' ' 50' ' ' ALA . 3.6 t -73.32 -46.25 50.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.497 0.763 . . . . 0.0 109.286 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.666 HD22 ' O ' ' A' ' 41' ' ' LEU . 12.1 mt -94.44 177.75 5.84 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 109.3 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.536 ' HB3' ' HB2' ' A' ' 41' ' ' LEU . . . -107.13 130.73 54.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.705 ' H ' ' NE ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -125.45 152.64 44.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.133 . . . . 0.0 110.303 179.982 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.429 ' HB3' HG22 ' A' ' 35' ' ' ILE . 1.2 m -90.14 136.79 32.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.47 1.106 . . . . 0.0 108.344 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 4.1 tpt180 -75.29 -1.16 22.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 110.264 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' ILE . . . . . 0.813 HG23 ' ND1' ' A' ' 36' ' ' HIS . 0.0 OUTLIER -103.21 -22.56 4.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 179.96 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 36' ' ' HIS . . . . . 0.813 ' ND1' HG23 ' A' ' 35' ' ' ILE . 0.7 OUTLIER -162.34 112.24 1.49 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.109 . . . . 0.0 109.572 -179.98 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 4.4 p30 -78.13 -5.1 50.59 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.481 1.113 . . . . 0.0 109.306 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -77.89 1.84 19.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 109.277 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.421 ' CG1' ' HB2' ' A' ' 33' ' ' CYS . 0.3 OUTLIER -108.58 126.53 65.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.446 1.091 . . . . 0.0 109.32 -179.999 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 40' ' ' ILE . . . . . 0.744 HD13 ' CD2' ' A' ' 84' ' ' TYR . 0.4 OUTLIER -113.97 128.4 70.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.286 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 41' ' ' LEU . . . . . 0.73 HD21 ' HB2' ' A' ' 90' ' ' CYS . 4.9 mt -124.74 145.64 49.6 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.455 ' HA ' ' CD2' ' A' ' 30' ' ' LEU . 26.1 t0 -87.79 116.64 26.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 0.0 109.297 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 22.8 t -84.05 -29.18 27.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 110.016 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 94.36 -5.33 70.9 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.483 1.115 . . . . 0.0 110.997 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 6.8 m-20 -66.75 165.02 15.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 0.769 . . . . 0.0 109.297 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 45.6 m-20 -52.17 103.0 0.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.14 . . . . 0.0 109.321 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.631 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -71.07 -16.08 62.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 109.278 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 48' ' ' SER . . . . . 0.55 ' HA ' ' CD2' ' A' ' 51' ' ' TYR . 65.2 p -52.91 -31.91 42.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 110.006 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -62.9 -54.41 39.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.556 1.16 . . . . 0.0 110.022 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.68 ' HB2' HG11 ' A' ' 29' ' ' VAL . . . -56.72 -38.26 72.1 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.631 ' CZ ' ' HB1' ' A' ' 47' ' ' ALA . 6.0 m-30 -64.49 -47.09 80.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 0.0 111.026 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 52' ' ' LYS . . . . . 0.516 ' O ' HG22 ' A' ' 55' ' ' THR . 21.5 mmtt -58.93 -51.41 70.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 109.302 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.696 HD13 ' OG ' ' A' ' 27' ' ' SER . 3.3 pp -65.59 -29.26 69.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.452 1.095 . . . . 0.0 109.25 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 54' ' ' GLY . . . . . 0.626 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -66.45 -50.18 51.46 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.522 1.139 . . . . 0.0 111.019 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.516 HG22 ' O ' ' A' ' 52' ' ' LYS . 3.2 t -65.69 -34.21 77.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.49 0.759 . . . . 0.0 110.414 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 24.2 t80 -62.05 -52.05 65.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 0.0 110.996 179.952 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 1.8 tp -69.27 -49.22 58.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 58' ' ' TYR . . . . . 0.796 ' CE2' HD11 ' A' ' 77' ' ' ILE . 2.4 m-85 -44.22 -51.45 8.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.141 . . . . 0.0 110.985 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 12.6 tm0? -150.58 130.29 13.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 0.0 110.309 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 33.6 mttm -91.75 115.42 28.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.302 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 36.6 t0 -67.91 103.85 1.57 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 41.0 t30 -106.3 -34.8 7.35 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.444 1.09 . . . . 0.0 109.295 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 4.3 m -149.79 157.23 43.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.118 . . . . 0.0 110.007 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 25.7 p -79.87 175.29 10.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 108.238 -179.928 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 65' ' ' ASN . . . . . 0.439 ' O ' ' ND2' ' A' ' 65' ' ' ASN . 3.5 t30 67.02 41.21 2.72 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.785 HD13 ' O ' ' A' ' 66' ' ' LEU . 0.7 OUTLIER -103.01 -9.41 19.81 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 179.96 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 21.8 m-85 54.66 37.32 27.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 111.005 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 6.1 t30 -90.43 122.19 33.07 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.153 . . . . 0.0 109.298 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.3 m -94.46 119.88 33.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.44 179.956 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.734 ' O ' HD13 ' A' ' 70' ' ' LEU . 0.7 OUTLIER -71.14 -20.4 62.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 -179.964 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 35.8 m -65.65 -38.44 89.36 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 0.0 110.391 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 23.2 mt-10 -57.81 -50.83 71.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 110.294 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -60.28 -51.65 68.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 74' ' ' ARG . . . . . 0.496 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 31.1 ttp85 -54.41 -32.49 57.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 110.285 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 75' ' ' ASP . . . . . 0.44 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 0.0 OUTLIER -75.98 -31.32 58.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.332 -179.996 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.55 -50.57 62.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 77' ' ' ILE . . . . . 1.094 HG23 HD21 ' A' ' 24' ' ' LEU . 1.2 mm -72.33 -37.07 57.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.107 . . . . 0.0 109.326 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 78' ' ' LYS . . . . . 0.496 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 9.4 tppt? -70.83 -28.71 64.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 79' ' ' ASP . . . . . 0.44 ' CB ' ' O ' ' A' ' 75' ' ' ASP . 2.9 t70 -72.07 -48.71 42.18 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.32 179.942 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -65.2 -51.35 61.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 109.278 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.64 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.4 m-85 -59.46 -36.84 76.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.99 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.45 ' CB ' ' O ' ' A' ' 78' ' ' LYS . 50.5 tt0 -72.98 -38.71 66.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.331 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 39.4 t -60.81 -41.32 95.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.998 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 84' ' ' TYR . . . . . 0.744 ' CD2' HD13 ' A' ' 40' ' ' ILE . 55.8 m-85 -94.73 -11.4 29.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.143 . . . . 0.0 110.933 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 85' ' ' CYS . . . . . 0.438 ' N ' ' O ' ' A' ' 81' ' ' TYR . 1.4 t -49.38 142.44 7.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 108.317 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.89 4.07 34.01 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.482 1.114 . . . . 0.0 111.025 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 10.2 mt -120.1 110.76 29.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.547 0.792 . . . . 0.0 109.3 -179.931 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -86.65 -55.06 4.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.318 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -123.66 129.21 50.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.247 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 90' ' ' CYS . . . . . 0.73 ' HB2' HD21 ' A' ' 41' ' ' LEU . 0.0 OUTLIER -51.52 106.6 0.67 Allowed Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 108.294 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 91' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 -21.22 16.13 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.473 1.775 . . . . 0.0 111.031 179.956 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 44.9 mt-30 -56.73 -29.05 62.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.278 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 1.6 m -77.0 -39.78 49.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.108 . . . . 0.0 108.322 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 45.5 t -68.28 -22.94 64.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.013 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 26.4 tttt -89.46 -33.42 16.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.548 1.155 . . . . 0.0 109.302 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 10.3 m-85 -120.94 120.27 34.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.088 . . . . 0.0 110.971 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 25.9 mt -76.0 143.06 13.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 109.291 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -95.96 102.46 14.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 109.336 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 5.6 t0 . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 0.0 109.319 -179.999 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 6.4 tp10 . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -105.35 106.03 16.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.322 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 15.8 tm0? -54.98 -52.68 62.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.315 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.414 ' HG2' ' N ' ' A' ' 18' ' ' GLN . 0.9 OUTLIER -51.45 -33.47 31.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 110.33 179.937 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.414 ' N ' ' HG2' ' A' ' 17' ' ' GLU . 26.6 tt0 -68.37 -31.58 71.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 110.289 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' TRP . . . . . 0.459 ' CE2' ' OE1' ' A' ' 22' ' ' GLN . 55.0 t90 -66.99 -33.05 74.72 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.638 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -59.09 -35.32 73.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.128 . . . . 0.0 109.268 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 11.3 mmm -50.9 -25.27 4.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 111.0 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.459 ' OE1' ' CE2' ' A' ' 19' ' ' TRP . 43.4 mt-30 -38.96 -78.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 110.278 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.436 ' O ' ' C ' ' A' ' 24' ' ' LEU . 2.7 m -69.89 -58.81 3.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 110.406 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.871 HD11 HG21 ' A' ' 77' ' ' ILE . 3.3 tt -37.36 -65.29 0.32 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' MET . . . . . 0.592 ' N ' HD23 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -72.71 -22.31 60.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 111.012 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -73.57 -8.08 75.46 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.496 1.123 . . . . 0.0 111.009 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' SER . . . . . 0.627 ' OG ' HG23 ' A' ' 29' ' ' VAL . 1.6 p -62.45 -11.3 15.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 0.755 . . . . 0.0 109.977 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 97.78 6.47 57.16 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.499 1.125 . . . . 0.0 111.002 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.929 HG21 ' HB2' ' A' ' 50' ' ' ALA . 25.6 t -73.32 -46.31 50.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.562 0.801 . . . . 0.0 109.326 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.761 HD11 ' HE1' ' A' ' 81' ' ' TYR . 93.0 mt -100.3 178.05 4.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.133 . . . . 0.0 109.26 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.688 ' HB3' ' HB2' ' A' ' 41' ' ' LEU . . . -126.99 131.17 51.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.328 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 7.8 ptp85 -125.22 153.3 43.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.291 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 2.0 t -83.45 137.42 33.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 108.306 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 10.1 mmt85 -63.75 -12.03 31.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 110.293 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 35' ' ' ILE . . . . . 0.617 HG12 ' CD2' ' A' ' 36' ' ' HIS . 0.2 OUTLIER -105.93 -17.22 7.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.316 -180.0 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 36' ' ' HIS . . . . . 0.617 ' CD2' HG12 ' A' ' 35' ' ' ILE . 2.1 m80 -125.32 114.82 19.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 109.598 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 2.6 m120 -97.76 -8.45 28.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 109.3 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -100.73 -3.68 29.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.328 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.471 ' CG1' ' HB2' ' A' ' 36' ' ' HIS . 0.5 OUTLIER -92.01 139.13 18.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 109.286 179.985 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 40' ' ' ILE . . . . . 0.727 ' CG1' HD13 ' A' ' 30' ' ' LEU . 0.0 OUTLIER -125.69 130.8 72.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.333 179.948 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 41' ' ' LEU . . . . . 0.688 ' HB2' ' HB3' ' A' ' 31' ' ' ALA . 4.5 mt -125.03 163.09 23.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 39.0 t70 -95.14 129.55 42.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.299 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 43' ' ' SER . . . . . 0.418 ' CB ' ' O ' ' A' ' 29' ' ' VAL . 1.4 t -92.9 -50.89 5.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.121 . . . . 0.0 110.029 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.62 36.46 3.51 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.497 1.123 . . . . 0.0 110.998 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 9.7 m120 -120.84 170.75 9.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 0.787 . . . . 0.0 109.285 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 11.8 p-10 -48.85 100.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.296 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.65 -15.83 59.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 39.8 t -52.12 -38.29 56.94 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 109.99 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 49.3 p -68.18 -29.89 68.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 110.023 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.929 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -72.34 -43.15 64.5 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.624 ' CD1' HD11 ' A' ' 77' ' ' ILE . 24.4 m-85 -62.31 -47.48 84.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 110.977 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.11 -50.04 69.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.487 ' CD2' ' O ' ' A' ' 53' ' ' LEU . 0.0 OUTLIER -58.16 -38.47 76.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 54' ' ' GLY . . . . . 0.866 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -69.33 -41.12 79.6 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.461 1.101 . . . . 0.0 110.95 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.477 HG23 ' NE2' ' A' ' 59' ' ' GLN . 2.9 m -56.78 -48.07 78.73 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.509 0.77 . . . . 0.0 110.396 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -72.55 -31.54 65.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.977 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.67 HD22 ' O ' ' A' ' 57' ' ' LEU . 0.6 OUTLIER -76.1 -24.66 55.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 58' ' ' TYR . . . . . 0.961 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 5.2 m-85 -91.3 -33.22 15.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.95 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 59' ' ' GLN . . . . . 0.477 ' NE2' HG23 ' A' ' 55' ' ' THR . 0.0 OUTLIER -82.08 -38.61 24.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.162 . . . . 0.0 110.288 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 60' ' ' LYS . . . . . 0.412 ' CG ' ' C ' ' A' ' 59' ' ' GLN . 0.8 OUTLIER 40.66 36.14 0.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 109.305 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 36.4 t70 49.85 50.96 17.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.546 1.154 . . . . 0.0 109.301 -179.925 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 62' ' ' ASN . . . . . 0.412 ' N ' ' O ' ' A' ' 59' ' ' GLN . 28.9 m-80 -170.2 174.02 5.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.297 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER 54.44 46.52 24.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.992 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 44.6 t -103.26 -20.8 13.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 108.274 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 7.4 m-20 -106.38 -6.15 18.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.244 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -83.28 176.78 8.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 31.5 m-85 -69.59 -10.37 57.88 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.112 . . . . 0.0 111.011 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 10.5 m120 -63.53 131.01 46.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.336 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 2.8 p -123.17 148.68 45.51 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.549 1.156 . . . . 0.0 110.377 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.815 HD12 ' O ' ' A' ' 70' ' ' LEU . 1.4 tp -70.67 -30.65 67.3 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.13 . . . . 0.0 109.319 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 5.4 t -52.06 -33.52 39.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 110.364 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 18.4 tp10 -66.36 -44.85 82.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 110.322 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 73' ' ' ALA . . . . . 0.961 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -64.6 -51.65 61.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.329 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 74' ' ' ARG . . . . . 0.407 ' O ' HG12 ' A' ' 77' ' ' ILE . 2.0 tmm_? -54.92 -37.72 66.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.148 . . . . 0.0 110.335 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 75' ' ' ASP . . . . . 0.465 ' HA ' ' CG ' ' A' ' 78' ' ' LYS . 10.6 t70 -76.68 -30.36 56.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 0.0 109.264 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.407 ' HB3' ' O ' ' A' ' 73' ' ' ALA . . . -59.69 -52.73 64.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 0.0 109.289 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 77' ' ' ILE . . . . . 0.871 HG21 HD11 ' A' ' 24' ' ' LEU . 0.7 OUTLIER -67.7 -52.85 36.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 -179.955 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 78' ' ' LYS . . . . . 0.465 ' CG ' ' HA ' ' A' ' 75' ' ' ASP . 0.0 OUTLIER -54.94 -28.1 48.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 0.0 109.329 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 79' ' ' ASP . . . . . 0.487 ' O ' ' CB ' ' A' ' 83' ' ' SER . 18.6 m-20 -73.92 -44.54 54.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.135 . . . . 0.0 109.299 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -66.29 -39.8 89.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.128 . . . . 0.0 109.268 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.761 ' HE1' HD11 ' A' ' 30' ' ' LEU . 3.3 m-85 -65.89 -48.03 72.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.11 . . . . 0.0 111.003 -180.0 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 57.1 mm-40 -75.46 -24.07 56.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 110.324 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.487 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 5.6 m -70.67 -47.76 58.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 110.015 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 84' ' ' TYR . . . . . 0.725 ' CE2' HG23 ' A' ' 40' ' ' ILE . 77.8 m-85 -104.09 4.77 34.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 111.004 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 85' ' ' CYS . . . . . 0.474 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -45.0 122.61 3.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 108.305 179.989 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 103.37 2.96 47.68 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.514 1.134 . . . . 0.0 110.98 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 50.3 mt -112.19 113.42 44.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.518 0.775 . . . . 0.0 109.309 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 26.4 t0 -116.05 -7.53 11.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.442 1.089 . . . . 0.0 109.333 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -120.72 144.81 48.05 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.258 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 90' ' ' CYS . . . . . 0.418 ' HA ' HD21 ' A' ' 41' ' ' LEU . 49.5 t -61.08 111.46 4.23 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 108.3 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.418 ' HD3' ' CD2' ' A' ' 41' ' ' LEU . 18.2 Cg_endo -74.99 -29.26 8.43 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.5 1.789 . . . . 0.0 110.98 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 92' ' ' GLN . . . . . 0.437 ' OE1' ' CZ ' ' A' ' 96' ' ' TYR . 94.5 mm-40 -65.25 -31.68 72.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.133 . . . . 0.0 110.351 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 1.3 m -71.31 -33.02 69.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 108.289 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 22.3 t -79.17 -30.82 43.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 109.999 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -76.2 -33.45 59.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.095 . . . . 0.0 109.31 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 96' ' ' TYR . . . . . 0.437 ' CZ ' ' OE1' ' A' ' 92' ' ' GLN . 15.3 m-30 -100.31 117.0 33.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 110.938 -179.945 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 97' ' ' ILE . . . . . 0.435 ' CG2' ' N ' ' A' ' 98' ' ' ASP . 1.1 mm -82.16 160.56 3.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 109.259 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 98' ' ' ASP . . . . . 0.435 ' N ' ' CG2' ' A' ' 97' ' ' ILE . 4.5 m-20 -95.87 102.45 14.25 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 18.1 t0 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 109.306 -179.985 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.3 pm0 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.338 -0.245 . . . . 0.0 110.338 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 40.1 t0 -98.83 151.74 20.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.319 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 11.8 tt0 -73.53 -33.32 64.67 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 110.294 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 10.5 tp10 -53.16 -45.34 68.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.127 . . . . 0.0 110.293 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.407 ' HG2' ' N ' ' A' ' 19' ' ' TRP . 3.5 pt20 -62.16 -33.38 74.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 110.307 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' TRP . . . . . 0.407 ' N ' ' HG2' ' A' ' 18' ' ' GLN . 80.8 t90 -65.17 -32.74 74.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 108.027 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.609 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -70.48 -49.15 51.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 109.285 179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 26.2 mmm -50.86 -20.96 1.46 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.557 1.16 . . . . 0.0 110.982 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.433 ' O ' ' N ' ' A' ' 26' ' ' GLY . 65.3 mt-30 -44.09 -76.81 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.568 1.168 . . . . 0.0 110.289 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.661 HG22 HD11 ' A' ' 53' ' ' LEU . 5.1 m -66.32 -57.21 7.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 110.409 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.899 HD11 HG21 ' A' ' 77' ' ' ILE . 3.0 tt -36.35 -67.62 0.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' MET . . . . . 0.765 ' N ' HD23 ' A' ' 24' ' ' LEU . 1.0 OUTLIER -73.13 -22.94 60.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 0.0 111.012 179.954 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.433 ' N ' ' O ' ' A' ' 22' ' ' GLN . . . -71.0 -8.45 64.52 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.514 1.134 . . . . 0.0 111.036 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 27' ' ' SER . . . . . 0.456 ' OG ' HG23 ' A' ' 29' ' ' VAL . 1.0 OUTLIER -63.54 -8.71 10.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 0.751 . . . . 0.0 110.004 179.985 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.56 7.71 55.43 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.506 1.129 . . . . 0.0 110.993 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.782 HG21 ' HB2' ' A' ' 50' ' ' ALA . 8.2 t -73.48 -47.06 46.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.516 0.774 . . . . 0.0 109.28 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.969 HD13 HG21 ' A' ' 40' ' ' ILE . 17.5 mt -102.41 177.92 4.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.103 . . . . 0.0 109.331 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.854 ' HB3' ' HB2' ' A' ' 41' ' ' LEU . . . -125.08 130.7 52.78 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.453 ' HA ' ' NE ' ' A' ' 32' ' ' ARG . 1.7 mmp_? -98.7 130.35 45.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 0.0 110.31 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.552 ' SG ' HD11 ' A' ' 41' ' ' LEU . 7.7 m -90.49 124.0 34.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 108.301 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 10.9 ptp85 -74.34 -1.73 22.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 110.311 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 35' ' ' ILE . . . . . 0.802 HD13 ' SG ' ' A' ' 93' ' ' CYS . 3.6 mp -105.61 -19.51 6.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 36' ' ' HIS . . . . . 0.537 ' ND1' HG22 ' A' ' 35' ' ' ILE . 0.0 OUTLIER -157.74 138.27 12.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 0.0 109.616 179.958 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -97.85 -11.67 22.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.105 . . . . 0.0 109.27 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.4 p30 -93.52 11.03 30.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.302 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.449 ' O ' ' NH2' ' A' ' 32' ' ' ARG . 1.4 t -124.61 116.6 47.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 109.312 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 40' ' ' ILE . . . . . 1.04 HD12 ' CE2' ' A' ' 84' ' ' TYR . 20.4 mt -113.38 141.62 28.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 41' ' ' LEU . . . . . 0.854 ' HB2' ' HB3' ' A' ' 31' ' ' ALA . 1.8 mt -114.75 143.97 44.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 34.5 t0 -86.05 115.78 23.85 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.503 1.127 . . . . 0.0 109.283 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 46.7 m -65.05 -44.44 89.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.987 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.31 21.79 10.41 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.482 1.114 . . . . 0.0 111.023 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 6.0 m-80 -110.04 170.97 7.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 0.77 . . . . 0.0 109.279 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -51.24 111.62 0.6 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.3 -21.61 56.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.244 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 13.2 t -52.69 -35.52 55.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.133 . . . . 0.0 110.039 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 7.7 t -58.2 -48.27 80.87 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 109.994 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.782 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -64.51 -39.9 94.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 109.261 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.633 ' O ' HG23 ' A' ' 55' ' ' THR . 11.2 m-85 -59.6 -47.26 86.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.969 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 74.7 tttt -60.06 -49.78 76.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.329 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.661 HD11 HG22 ' A' ' 23' ' ' THR . 1.6 tm? -65.26 -28.34 69.28 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 109.299 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 54' ' ' GLY . . . . . 0.839 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -69.0 -50.75 32.54 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.471 1.107 . . . . 0.0 110.969 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.819 HG22 HD11 ' A' ' 70' ' ' LEU . 69.3 p -63.61 -34.05 76.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.571 0.806 . . . . 0.0 110.366 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 77.3 t80 -65.01 -52.04 58.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.44 1.087 . . . . 0.0 111.056 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 2.9 tp -65.52 -49.31 69.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 58' ' ' TYR . . . . . 0.954 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 9.7 m-85 -63.19 -28.17 69.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.143 . . . . 0.0 110.958 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 2.2 tp60 -148.74 121.89 8.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 110.298 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 60' ' ' LYS . . . . . 0.404 ' NZ ' ' HB3' ' A' ' 60' ' ' LYS . 3.1 mmmp? -76.75 -24.0 52.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -154.01 129.98 10.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 0.0 109.293 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 23.6 p-10 -62.58 121.16 12.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 13.8 m -167.92 167.36 12.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.014 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 14.7 p -114.59 13.84 17.55 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.548 1.155 . . . . 0.0 108.295 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 16.1 p-10 -86.23 7.07 26.68 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.486 1.116 . . . . 0.0 109.349 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.415 HD12 ' H ' ' A' ' 68' ' ' ASN . 0.1 OUTLIER -125.04 115.68 20.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.1 . . . . 0.0 109.335 -179.977 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 23.9 m-85 -39.47 -44.88 1.45 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.117 . . . . 0.0 110.995 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 68' ' ' ASN . . . . . 0.415 ' H ' HD12 ' A' ' 66' ' ' LEU . 0.9 OUTLIER -57.07 131.1 48.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.56 1.162 . . . . 0.0 109.293 179.981 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -103.18 148.89 25.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.382 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.819 HD11 HG22 ' A' ' 55' ' ' THR . 0.2 OUTLIER -70.45 -31.82 69.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.346 179.96 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -52.25 -31.9 34.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 110.403 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 72' ' ' GLU . . . . . 0.518 ' O ' ' HB2' ' A' ' 76' ' ' ALA . 21.2 tt0 -67.93 -38.02 82.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 110.271 -179.946 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 73' ' ' ALA . . . . . 0.954 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -73.14 -51.88 16.25 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.529 1.143 . . . . 0.0 109.329 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 74' ' ' ARG . . . . . 0.438 ' CG ' ' N ' ' A' ' 75' ' ' ASP . 5.3 ptp180 -59.83 -38.18 81.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.248 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 75' ' ' ASP . . . . . 0.438 ' N ' ' CG ' ' A' ' 74' ' ' ARG . 3.3 m-20 -76.13 -29.4 57.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.31 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.518 ' HB2' ' O ' ' A' ' 72' ' ' GLU . . . -61.47 -51.75 67.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 77' ' ' ILE . . . . . 0.899 HG21 HD11 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -71.19 -35.16 57.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.128 . . . . 0.0 109.313 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 78' ' ' LYS . . . . . 0.467 ' O ' ' CD ' ' A' ' 78' ' ' LYS . 0.0 OUTLIER -68.86 -28.52 66.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.354 179.957 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 79' ' ' ASP . . . . . 0.431 ' N ' ' O ' ' A' ' 75' ' ' ASP . 6.6 t70 -74.89 -51.29 14.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 80' ' ' ALA . . . . . 0.58 ' O ' ' CD2' ' A' ' 84' ' ' TYR . . . -61.65 -46.3 90.35 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.656 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.6 m-85 -61.79 -41.43 97.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.15 . . . . 0.0 111.018 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 33.3 tt0 -71.75 -24.37 61.76 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.317 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 29.3 t -78.0 -47.53 18.25 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 109.997 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 84' ' ' TYR . . . . . 1.04 ' CE2' HD12 ' A' ' 40' ' ' ILE . 22.6 m-85 -95.6 5.25 51.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 110.988 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 85' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -52.21 141.7 18.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.475 1.109 . . . . 0.0 108.315 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 89.02 -10.35 73.25 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.47 1.106 . . . . 0.0 110.996 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 7.1 mt -106.8 112.78 41.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.471 0.748 . . . . 0.0 109.295 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -121.15 -0.92 9.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 0.0 109.341 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 34.0 m-20 -147.32 150.19 34.29 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.138 . . . . 0.0 109.278 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 90' ' ' CYS . . . . . 0.465 ' HB2' ' CD2' ' A' ' 41' ' ' LEU . 16.6 t -105.38 105.75 53.44 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 108.311 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 91' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -24.74 12.57 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.488 1.783 . . . . 0.0 110.975 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 16.8 tt0 -72.2 -41.08 67.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.557 1.16 . . . . 0.0 110.246 -179.943 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 93' ' ' CYS . . . . . 0.802 ' SG ' HD13 ' A' ' 35' ' ' ILE . 1.3 m -61.27 -34.69 75.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 108.288 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 6.7 t -84.78 -26.98 27.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.117 . . . . 0.0 110.012 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 47.4 tptt -72.03 -30.06 64.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.459 1.099 . . . . 0.0 109.271 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 5.0 m-30 -82.45 109.05 16.33 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.549 1.156 . . . . 0.0 110.985 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 26.7 mt -82.95 153.46 3.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 0.0 109.308 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 40.3 t0 -95.89 102.47 14.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.122 . . . . 0.0 109.31 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 2.9 p30 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 109.345 179.977 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.3 mp0 . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.293 -0.262 . . . . 0.0 110.293 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 11.7 m-20 57.22 41.63 26.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.118 . . . . 0.0 109.271 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -64.86 -33.58 76.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 110.349 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 20.1 pt-20 -63.27 -32.96 74.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 110.308 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 15.0 mm100 -56.34 -37.62 70.24 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.493 1.12 . . . . 0.0 110.293 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 19.8 t90 -67.47 -47.3 70.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 108.014 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 1.065 ' HB1' HD11 ' A' ' 57' ' ' LEU . . . -61.88 -31.17 71.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 87.7 mtp -70.18 -12.25 61.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 110.991 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.434 ' O ' ' N ' ' A' ' 26' ' ' GLY . 0.6 OUTLIER -51.37 -74.17 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 0.0 110.302 -179.993 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.65 ' OG1' HD11 ' A' ' 53' ' ' LEU . 2.4 t -58.28 -56.16 25.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 110.358 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.858 ' HA ' HD12 ' A' ' 53' ' ' LEU . 0.8 OUTLIER -37.24 -61.8 0.55 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 0.0 109.317 -180.0 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 25' ' ' MET . . . . . 0.813 ' HB2' HD12 ' A' ' 30' ' ' LEU . 1.1 ptm -72.71 -23.72 60.9 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.493 1.121 . . . . 0.0 110.96 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 23' ' ' THR . . . -71.88 -9.64 71.06 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.484 1.115 . . . . 0.0 111.03 179.949 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 31.0 t -62.98 -10.65 14.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 0.785 . . . . 0.0 110.009 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 97.78 4.68 57.85 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.486 1.116 . . . . 0.0 110.965 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.439 HG21 ' N ' ' A' ' 50' ' ' ALA . 43.2 t -73.66 -46.35 48.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.563 0.802 . . . . 0.0 109.322 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 1.013 HD11 ' CE1' ' A' ' 81' ' ' TYR . 83.3 mt -98.57 177.89 5.18 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 109.313 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -126.04 134.1 51.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.137 . . . . 0.0 109.282 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.409 ' HG2' ' N ' ' A' ' 33' ' ' CYS . 0.1 OUTLIER -121.63 138.32 54.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.093 . . . . 0.0 110.325 179.998 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.517 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 1.7 t -80.87 138.32 36.18 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.146 . . . . 0.0 108.272 -179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.432 ' NH1' ' O ' ' A' ' 99' ' ' ASP . 18.8 ptp180 -66.35 -10.16 40.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 110.283 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 35' ' ' ILE . . . . . 0.428 ' C ' ' ND1' ' A' ' 36' ' ' HIS . 50.9 mt -100.81 -8.24 9.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.564 1.165 . . . . 0.0 109.295 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 36' ' ' HIS . . . . . 0.517 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 0.2 OUTLIER -148.31 113.12 5.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.535 1.147 . . . . 0.0 109.594 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 5.6 t30 -97.56 -8.54 28.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.309 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 7.8 m-20 -99.68 -2.91 34.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.331 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.461 ' CG1' ' HB2' ' A' ' 36' ' ' HIS . 0.4 OUTLIER -95.97 144.56 9.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.284 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 40' ' ' ILE . . . . . 0.948 HG23 ' CD2' ' A' ' 84' ' ' TYR . 0.0 OUTLIER -126.04 123.62 64.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 179.923 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 41' ' ' LEU . . . . . 0.411 HD22 ' HA ' ' A' ' 89' ' ' ASP . 2.5 mp -113.74 136.5 52.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.148 . . . . 0.0 109.322 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.458 ' CB ' ' HA ' ' A' ' 85' ' ' CYS . 3.3 t70 -80.44 111.3 16.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.307 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 2.2 t -83.19 -39.5 20.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.43 1.081 . . . . 0.0 109.987 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.5 21.76 10.29 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.434 1.084 . . . . 0.0 111.023 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 45' ' ' ASN . . . . . 0.418 ' O ' ' N ' ' A' ' 47' ' ' ALA . 3.4 m120 -85.78 178.36 7.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 0.745 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 27.8 m-20 -50.45 94.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.295 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.682 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -64.66 -22.93 67.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 109.302 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 38.3 t -66.72 -32.13 73.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.117 . . . . 0.0 110.049 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.1 m -65.78 -44.67 85.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.569 1.168 . . . . 0.0 110.029 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.507 ' CB ' ' OH ' ' A' ' 81' ' ' TYR . . . -66.31 -50.36 63.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.14 . . . . 0.0 109.294 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.682 ' CZ ' ' HB1' ' A' ' 47' ' ' ALA . 17.6 m-30 -52.17 -47.0 65.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.559 1.162 . . . . 0.0 111.044 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 52' ' ' LYS . . . . . 0.529 ' O ' HG22 ' A' ' 55' ' ' THR . 0.5 OUTLIER -60.72 -47.57 85.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.319 179.99 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.858 HD12 ' HA ' ' A' ' 24' ' ' LEU . 2.0 tm? -63.28 -28.46 70.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.113 . . . . 0.0 109.326 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 54' ' ' GLY . . . . . 0.853 ' CA ' HD12 ' A' ' 24' ' ' LEU . . . -66.05 -55.34 19.57 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.525 1.14 . . . . 0.0 110.992 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.882 ' HB ' HD11 ' A' ' 70' ' ' LEU . 1.7 t -58.03 -42.62 85.72 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 0.772 . . . . 0.0 110.356 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 88.8 t80 -62.61 -42.34 99.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.564 1.165 . . . . 0.0 111.008 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 1.065 HD11 ' HB1' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -76.16 -24.99 54.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.433 1.083 . . . . 0.0 109.267 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 58' ' ' TYR . . . . . 0.72 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 8.3 m-85 -80.8 -29.29 36.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 111.03 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 5.9 tp-100 -160.05 153.27 21.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.16 . . . . 0.0 110.29 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 24.0 tttt -112.26 -36.67 5.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 0.0 109.286 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 7.6 t0 -72.8 177.72 4.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 21.3 m-20 -66.9 168.26 10.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.318 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 12.6 p -88.44 177.77 6.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.145 . . . . 0.0 110.018 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 2.8 m 64.49 36.55 8.67 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 108.3 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 65' ' ' ASN . . . . . 0.557 ' O ' HD12 ' A' ' 66' ' ' LEU . 1.4 p30 -93.6 -45.04 7.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 -179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.557 HD12 ' O ' ' A' ' 65' ' ' ASN . 8.4 mp -121.28 177.56 5.12 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.306 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -61.19 -15.62 36.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 0.0 110.977 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 36.1 m-80 -82.96 131.26 35.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.295 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 2.6 m -101.55 149.21 24.33 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.455 1.097 . . . . 0.0 110.382 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.882 HD11 ' HB ' ' A' ' 55' ' ' THR . 0.5 OUTLIER -56.55 -28.18 59.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.142 . . . . 0.0 109.263 -179.975 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 2.5 m -52.05 -33.22 37.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.097 . . . . 0.0 110.429 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 25.8 mt-10 -60.75 -50.66 72.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 110.305 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 73' ' ' ALA . . . . . 0.72 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -59.71 -52.23 66.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.567 1.167 . . . . 0.0 109.339 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 74' ' ' ARG . . . . . . . . . . . . . 49.8 mtp180 -52.82 -34.6 54.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.126 . . . . 0.0 110.272 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 75' ' ' ASP . . . . . 0.501 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 40.4 t0 -75.63 -29.93 59.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 109.352 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.436 ' C ' HD13 ' A' ' 77' ' ' ILE . . . -65.03 -41.43 95.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.319 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 77' ' ' ILE . . . . . 0.83 HD13 ' N ' ' A' ' 77' ' ' ILE . 0.7 OUTLIER -76.65 -47.66 28.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 5.3 ttmm -63.25 -28.31 69.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.301 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 79' ' ' ASP . . . . . 0.501 ' CB ' ' O ' ' A' ' 75' ' ' ASP . 5.8 t70 -74.13 -48.7 27.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.14 . . . . 0.0 109.304 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -60.33 -44.31 95.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 109.336 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 1.013 ' CE1' HD11 ' A' ' 30' ' ' LEU . 4.8 m-85 -62.79 -44.57 95.83 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.498 1.124 . . . . 0.0 110.998 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 11.4 tm-20 -74.67 -23.79 58.7 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.47 1.106 . . . . 0.0 110.277 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.42 ' N ' ' O ' ' A' ' 79' ' ' ASP . 54.1 p -80.64 -33.11 35.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 110.017 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 84' ' ' TYR . . . . . 0.948 ' CD2' HG23 ' A' ' 40' ' ' ILE . 33.7 m-85 -109.38 5.54 23.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 111.028 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 85' ' ' CYS . . . . . 0.523 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -66.03 141.39 58.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 108.313 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.82 -18.28 34.67 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.483 1.115 . . . . 0.0 110.98 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -126.59 120.25 55.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.497 0.763 . . . . 0.0 109.285 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -113.71 -14.14 12.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 0.0 109.308 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 89' ' ' ASP . . . . . 0.411 ' HA ' HD22 ' A' ' 41' ' ' LEU . 26.1 p30 -159.31 150.71 20.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.284 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 3.2 m -72.37 143.5 85.61 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.435 1.084 . . . . 0.0 108.291 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.493 ' O ' ' CB ' ' A' ' 95' ' ' LYS . 18.2 Cg_endo -75.03 -30.02 7.55 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.482 1.78 . . . . 0.0 110.995 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 25.8 tt0 -79.15 -48.61 13.97 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.567 1.167 . . . . 0.0 110.329 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 71.8 m -56.96 -33.32 66.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.125 . . . . 0.0 108.32 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 3.3 m -86.08 -36.68 19.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 110.036 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.493 ' CB ' ' O ' ' A' ' 91' ' ' PRO . 3.0 tmtm? -71.16 -11.74 61.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.143 . . . . 0.0 109.345 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 5.8 t80 -111.44 -178.84 3.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 111.027 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 47.0 pt -57.39 125.72 13.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.095 . . . . 0.0 109.353 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 25.3 t0 -95.84 102.39 14.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 109.339 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 99' ' ' ASP . . . . . 0.432 ' O ' ' NH1' ' A' ' 34' ' ' ARG . 13.3 t70 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 109.316 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 7.3 tp10 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.343 -0.243 . . . . 0.0 110.343 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 16.9 t0 -118.64 147.77 43.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.103 . . . . 0.0 109.292 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 18.9 mt-30 -74.07 -33.23 63.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.136 . . . . 0.0 110.288 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 15.0 mm-40 -71.1 -47.81 55.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.246 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -61.8 -30.98 71.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 110.272 -179.93 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 20.3 t90 -66.46 -38.35 87.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 108.016 179.944 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -62.85 -28.06 69.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.303 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' MET . . . . . 0.7 ' HG3' HD22 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -58.46 -14.13 7.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 0.0 110.988 -179.993 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.444 ' O ' ' N ' ' A' ' 26' ' ' GLY . 16.4 tt0 -38.81 -83.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 110.277 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.578 HG22 HD11 ' A' ' 53' ' ' LEU . 73.3 m -59.9 -56.21 24.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 0.0 110.434 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.9 HD23 ' N ' ' A' ' 25' ' ' MET . 2.3 tt -31.94 -70.05 0.07 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 25' ' ' MET . . . . . 0.9 ' N ' HD23 ' A' ' 24' ' ' LEU . 3.0 ppp? -73.85 -22.99 59.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 0.0 111.006 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.444 ' N ' ' O ' ' A' ' 22' ' ' GLN . . . -67.01 -8.76 51.2 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.495 1.122 . . . . 0.0 111.048 179.943 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 95.0 p -62.78 -10.31 12.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 0.761 . . . . 0.0 109.978 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.17 14.26 39.63 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.52 1.137 . . . . 0.0 111.001 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.773 HG21 ' H ' ' A' ' 50' ' ' ALA . 2.7 t -73.63 -46.65 47.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.527 0.781 . . . . 0.0 109.265 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.762 HD22 HG23 ' A' ' 40' ' ' ILE . 19.1 mt -96.1 177.83 5.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.31 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.725 ' HB3' ' HB2' ' A' ' 41' ' ' LEU . . . -121.8 130.95 53.79 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.531 1.144 . . . . 0.0 109.36 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.434 ' NH1' ' HB2' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -125.68 142.6 51.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 110.329 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.499 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 26.6 t -70.28 138.6 51.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.123 . . . . 0.0 108.305 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.549 ' HG2' HD12 ' A' ' 35' ' ' ILE . 28.0 ptt85 -57.31 -16.67 9.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 110.27 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 35' ' ' ILE . . . . . 0.549 HD12 ' HG2' ' A' ' 34' ' ' ARG . 4.6 mp -103.23 -18.33 6.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 109.306 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 36' ' ' HIS . . . . . 0.499 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 2.5 m-70 -128.86 113.36 15.17 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 109.647 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 3.3 p-10 -96.36 -8.48 32.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 82.3 m-20 -99.31 10.04 42.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.286 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.646 HG12 HD13 ' A' ' 41' ' ' LEU . 3.5 t -98.53 150.22 5.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.452 1.095 . . . . 0.0 109.322 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 40' ' ' ILE . . . . . 0.762 HG23 HD22 ' A' ' 30' ' ' LEU . 38.3 mt -126.0 127.75 71.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 41' ' ' LEU . . . . . 0.725 ' HB2' ' HB3' ' A' ' 31' ' ' ALA . 9.9 mp -126.11 136.37 52.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.447 ' OD1' ' N ' ' A' ' 87' ' ' ILE . 0.8 OUTLIER -78.66 115.82 18.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.286 -179.964 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 11.2 t -97.17 -38.78 9.58 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 109.971 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 95.56 28.59 9.48 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.456 1.098 . . . . 0.0 110.987 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 15.6 p30 -99.09 170.46 8.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 0.766 . . . . 0.0 109.286 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 3.5 t70 -53.18 103.73 0.08 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.159 . . . . 0.0 109.31 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.46 -18.74 58.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 0.0 109.301 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 5.6 t -56.36 -31.81 64.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.555 1.159 . . . . 0.0 110.004 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 31.8 m -60.69 -51.14 70.65 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.106 . . . . 0.0 109.98 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.773 ' H ' HG21 ' A' ' 29' ' ' VAL . . . -64.82 -38.18 90.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.258 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.9 ' O ' HG23 ' A' ' 55' ' ' THR . 19.7 m-85 -66.65 -34.04 76.99 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.558 1.161 . . . . 0.0 110.993 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.41 -50.28 53.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 109.268 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.578 HD11 HG22 ' A' ' 23' ' ' THR . 2.3 tm? -71.04 -27.92 64.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 109.303 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 54' ' ' GLY . . . . . 0.814 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -70.22 -50.38 27.99 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.443 1.089 . . . . 0.0 110.987 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.9 HG23 ' O ' ' A' ' 51' ' ' TYR . 57.5 p -62.99 -43.16 99.55 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 0.76 . . . . 0.0 110.387 179.937 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 37.3 t80 -62.58 -42.11 99.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 0.0 111.009 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 2.3 tp -76.37 -28.03 56.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 109.331 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 58' ' ' TYR . . . . . 0.883 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 3.1 m-85 -79.64 -27.38 40.92 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 110.976 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 7.6 tt0 -114.73 115.47 27.12 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.106 . . . . 0.0 110.314 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 7.7 pttm -61.27 -37.25 82.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.234 -179.918 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 24.9 m-20 -113.74 170.31 8.35 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.478 1.111 . . . . 0.0 109.345 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 4.3 m120 -120.74 112.67 19.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 109.312 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 84.8 p -149.82 172.83 14.51 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 109.98 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 93.4 m -72.58 -56.43 5.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.125 . . . . 0.0 108.303 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 29.2 m-20 -122.96 157.05 33.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 109.319 179.954 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 6.6 tp -163.44 156.38 18.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 0.0 109.276 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -47.44 -37.43 11.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 111.016 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 39.9 m-80 -89.43 122.54 32.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.33 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 2.0 m -75.78 123.62 25.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 0.0 110.408 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.868 HD11 HG22 ' A' ' 55' ' ' THR . 3.7 tp -68.61 -27.19 65.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.272 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 18.4 m -52.24 -32.57 37.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.587 1.18 . . . . 0.0 110.399 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 12.2 tp10 -60.45 -45.13 94.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 0.0 110.308 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 73' ' ' ALA . . . . . 0.883 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -66.59 -51.28 58.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.578 1.174 . . . . 0.0 109.323 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 74' ' ' ARG . . . . . . . . . . . . . 51.5 ttp85 -55.45 -36.67 66.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 110.274 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 75' ' ' ASP . . . . . 0.466 ' HA ' ' CD ' ' A' ' 78' ' ' LYS . 20.1 t70 -76.0 -30.62 58.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 109.318 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -64.94 -43.37 92.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 179.962 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 77' ' ' ILE . . . . . 0.774 HG12 HD11 ' A' ' 24' ' ' LEU . 3.3 mt -72.59 -49.23 42.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.142 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 78' ' ' LYS . . . . . 0.466 ' CD ' ' HA ' ' A' ' 75' ' ' ASP . 0.0 OUTLIER -62.2 -28.94 70.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.968 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 79' ' ' ASP . . . . . 0.424 ' CB ' ' O ' ' A' ' 75' ' ' ASP . 13.3 m-20 -69.13 -51.21 40.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -65.71 -33.63 76.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.448 1.093 . . . . 0.0 109.304 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.733 ' CE1' HG22 ' A' ' 77' ' ' ILE . 3.5 m-30 -65.21 -53.23 47.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 111.019 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 34.5 tt0 -69.02 -32.79 72.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 110.299 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 4.2 t -60.08 -47.61 85.16 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.998 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 84' ' ' TYR . . . . . 0.567 ' CD2' ' HB ' ' A' ' 40' ' ' ILE . 30.5 m-85 -92.76 -11.69 33.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 110.983 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 85' ' ' CYS . . . . . 0.453 ' N ' ' O ' ' A' ' 81' ' ' TYR . 7.4 t -47.58 142.14 4.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 108.33 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 104.4 -1.23 43.14 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.457 1.098 . . . . 0.0 110.968 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 87' ' ' ILE . . . . . 0.517 HD11 ' O ' ' A' ' 40' ' ' ILE . 1.3 pt -126.65 101.86 8.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.573 0.808 . . . . 0.0 109.262 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 9.4 p-10 -99.07 -10.1 23.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 40.7 t0 -143.05 138.4 29.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 90' ' ' CYS . . . . . 0.467 ' N ' HD21 ' A' ' 41' ' ' LEU . 8.0 t -51.74 107.41 0.82 Allowed Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 108.34 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.404 ' O ' ' N ' ' A' ' 95' ' ' LYS . 18.4 Cg_endo -74.97 -40.46 0.9 Allowed 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.423 1.749 . . . . 0.0 110.997 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 92' ' ' GLN . . . . . 0.46 ' CG ' ' SG ' ' A' ' 90' ' ' CYS . 16.6 pt20 -57.3 -35.17 69.49 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 110.303 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 93' ' ' CYS . . . . . 0.403 ' N ' ' HG3' ' A' ' 92' ' ' GLN . 1.7 m -76.03 -34.41 59.67 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.54 1.15 . . . . 0.0 108.306 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 67.2 m -80.71 -11.04 59.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 110.032 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.404 ' N ' ' O ' ' A' ' 91' ' ' PRO . 28.7 tptt -100.67 -27.44 13.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.57 1.169 . . . . 0.0 109.335 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 20.1 t80 -144.12 151.95 40.27 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 0.0 110.965 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 18.9 tt -128.44 132.87 67.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 14.9 t0 -95.9 102.45 14.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.145 . . . . 0.0 109.257 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 22.6 m-20 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 109.264 179.998 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.4 mp0 . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.289 -0.263 . . . . 0.0 110.289 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 8.3 p-10 -102.14 -25.19 13.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 35.9 mt-30 -63.69 -32.82 74.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 110.253 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.676 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 8.6 mm-40 -55.62 -40.76 72.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 110.309 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 6.6 tp60 -57.19 -43.53 82.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.481 1.113 . . . . 0.0 110.316 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 7.3 t90 -54.2 -32.37 55.45 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.961 -1.125 . . . . 0.0 107.961 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.676 ' HB3' ' O ' ' A' ' 17' ' ' GLU . . . -57.63 -36.38 71.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.118 . . . . 0.0 109.294 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' MET . . . . . 0.703 ' HG3' HD22 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -61.11 -12.5 12.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.491 1.119 . . . . 0.0 110.984 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 30.6 tt0 -45.64 -73.02 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 110.329 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' THR . . . . . 1.048 HG22 HD11 ' A' ' 53' ' ' LEU . 91.7 m -71.26 -53.02 15.77 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.098 . . . . 0.0 110.387 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.944 HD12 ' HA3' ' A' ' 54' ' ' GLY . 1.6 tt -36.93 -59.78 0.67 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 109.277 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' MET . . . . . 0.726 ' N ' HD23 ' A' ' 24' ' ' LEU . 2.7 ptm -72.52 -31.34 65.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 110.973 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -66.67 -8.9 49.64 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.513 1.133 . . . . 0.0 110.957 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -66.62 -6.5 15.6 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.557 0.798 . . . . 0.0 109.951 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.38 6.1 56.73 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.487 1.117 . . . . 0.0 110.999 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.635 HG21 ' N ' ' A' ' 50' ' ' ALA . 79.7 t -73.42 -46.41 49.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.476 0.751 . . . . 0.0 109.312 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 1.001 HD11 ' CE1' ' A' ' 81' ' ' TYR . 83.6 mt -103.78 178.6 4.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 109.256 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -129.76 137.69 50.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.14 . . . . 0.0 109.317 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 5.2 ptm180 -125.13 142.24 51.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 110.3 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.592 ' SG ' HG22 ' A' ' 35' ' ' ILE . 8.3 t -70.34 138.54 51.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 108.334 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 13.8 ptt-85 -55.56 -18.26 7.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.128 . . . . 0.0 110.329 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 35' ' ' ILE . . . . . 0.88 HG23 ' CD2' ' A' ' 36' ' ' HIS . 0.0 OUTLIER -103.57 -19.58 6.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.528 1.143 . . . . 0.0 109.308 179.983 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 36' ' ' HIS . . . . . 0.88 ' CD2' HG23 ' A' ' 35' ' ' ILE . 3.2 m80 -118.47 104.33 10.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.634 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 6.4 m-20 -97.7 -21.59 16.92 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -89.97 -13.56 35.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.424 ' HB ' ' CB ' ' A' ' 36' ' ' HIS . 11.6 t -86.34 155.57 3.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 109.319 179.95 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 40' ' ' ILE . . . . . 0.816 HG23 ' CD2' ' A' ' 84' ' ' TYR . 0.0 OUTLIER -124.78 138.53 53.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 179.988 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 41' ' ' LEU . . . . . 0.553 ' N ' HD13 ' A' ' 40' ' ' ILE . 1.5 mt -129.57 136.69 50.11 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.525 1.141 . . . . 0.0 109.268 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.42 ' O ' ' CB ' ' A' ' 88' ' ' ASP . 10.6 t70 -77.36 126.17 30.49 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 109.326 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 1.7 t -102.0 -36.3 8.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.562 1.164 . . . . 0.0 109.973 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 92.8 30.72 9.27 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.499 1.124 . . . . 0.0 110.973 179.951 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 31.0 m120 -99.91 172.79 7.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 0.768 . . . . 0.0 109.298 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -56.29 110.54 0.78 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 109.288 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.499 ' HB1' ' CE1' ' A' ' 51' ' ' TYR . . . -73.64 -11.32 60.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.106 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 1.4 m -53.37 -31.8 46.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.125 . . . . 0.0 110.022 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 49' ' ' SER . . . . . 0.451 ' HB2' HG22 ' A' ' 29' ' ' VAL . 0.7 OUTLIER -67.56 -46.68 71.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.971 179.997 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.652 ' HB1' HD21 ' A' ' 24' ' ' LEU . . . -69.79 -29.14 66.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 109.319 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.499 ' CE1' ' HB1' ' A' ' 47' ' ' ALA . 8.6 m-30 -71.86 -47.4 53.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 111.031 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 52' ' ' LYS . . . . . 0.425 ' O ' HG22 ' A' ' 55' ' ' THR . 43.2 tttm -69.55 -49.81 50.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.428 1.08 . . . . 0.0 109.31 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 1.048 HD11 HG22 ' A' ' 23' ' ' THR . 0.0 OUTLIER -67.15 -38.89 86.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 179.972 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 54' ' ' GLY . . . . . 0.944 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -60.36 -51.37 59.18 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.481 1.113 . . . . 0.0 110.992 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.48 ' HB ' HD13 ' A' ' 70' ' ' LEU . 1.5 t -65.77 -33.86 76.83 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 0.751 . . . . 0.0 110.392 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 11.0 t80 -59.24 -52.09 67.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.437 1.086 . . . . 0.0 110.978 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.494 HD12 ' HA ' ' A' ' 57' ' ' LEU . 10.1 tp -71.63 -49.26 41.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.343 179.95 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 58' ' ' TYR . . . . . 0.597 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 3.7 m-85 -51.76 -32.36 30.56 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.997 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 9.1 tm0? -133.81 111.29 10.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 110.335 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 2.8 mptt -100.9 176.06 5.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.13 . . . . 0.0 109.273 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 92.6 m-20 -74.21 98.51 3.19 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 109.31 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 4.1 m120 -109.64 -41.05 4.66 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 109.304 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 1.7 t 65.86 26.25 11.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 109.956 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 44.6 t -104.72 -40.33 6.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 108.341 179.956 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 39.3 t30 -99.5 178.21 4.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.116 . . . . 0.0 109.281 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 2.6 mt -90.99 -63.75 1.22 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 67' ' ' PHE . . . . . 0.494 ' O ' ' CG ' ' A' ' 67' ' ' PHE . 10.7 p90 -158.02 126.27 5.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 0.0 110.961 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -87.47 144.98 26.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.256 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.3 m -74.44 119.7 18.99 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.527 1.142 . . . . 0.0 110.402 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.644 HD12 ' O ' ' A' ' 70' ' ' LEU . 4.6 tp -73.31 -20.39 60.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.285 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 2.1 t -51.82 -35.39 44.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.146 . . . . 0.0 110.434 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 13.9 tt0 -62.36 -50.73 70.44 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.544 1.152 . . . . 0.0 110.328 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 73' ' ' ALA . . . . . 0.597 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -62.19 -51.71 66.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 74' ' ' ARG . . . . . 0.524 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 23.8 ttm180 -60.98 -30.62 70.37 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.154 . . . . 0.0 110.267 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 13.8 m-20 -71.04 -35.32 71.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.466 1.104 . . . . 0.0 109.268 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.49 -51.48 56.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 109.28 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 77' ' ' ILE . . . . . 0.773 HG21 HD11 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -70.55 -30.8 44.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.432 1.082 . . . . 0.0 109.314 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 78' ' ' LYS . . . . . 0.524 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 14.5 tppt? -66.62 -39.82 88.49 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.309 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 79' ' ' ASP . . . . . 0.443 ' O ' ' N ' ' A' ' 83' ' ' SER . 0.6 OUTLIER -74.48 -46.33 40.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.324 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -58.5 -50.88 72.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 109.314 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 1.001 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.5 m-85 -58.65 -45.77 88.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 1.137 . . . . 0.0 111.014 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.9 tm-20 -72.04 -23.57 61.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.349 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.443 ' N ' ' O ' ' A' ' 79' ' ' ASP . 72.9 p -79.72 -34.97 39.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 110.015 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 84' ' ' TYR . . . . . 0.816 ' CD2' HG23 ' A' ' 40' ' ' ILE . 33.6 m-85 -103.94 0.18 29.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 110.998 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 85' ' ' CYS . . . . . 0.47 ' N ' ' O ' ' A' ' 81' ' ' TYR . 28.7 p -47.87 134.78 12.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 108.267 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 89.31 -1.28 82.14 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.491 1.119 . . . . 0.0 111.012 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 87' ' ' ILE . . . . . 0.421 HD12 ' HA ' ' A' ' 84' ' ' TYR . 20.4 mt -119.58 94.18 2.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.486 0.757 . . . . 0.0 109.298 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 88' ' ' ASP . . . . . 0.42 ' CB ' ' O ' ' A' ' 42' ' ' ASP . 0.0 OUTLIER -109.74 -19.57 13.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 1.106 . . . . 0.0 109.31 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 17.2 m-20 -158.54 150.44 21.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 109.266 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 2.6 m -77.11 142.61 68.8 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.457 1.098 . . . . 0.0 108.326 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.47 ' O ' ' CB ' ' A' ' 95' ' ' LYS . 18.4 Cg_endo -74.93 -30.44 7.28 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.485 1.781 . . . . 0.0 111.019 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 92' ' ' GLN . . . . . 0.411 ' O ' ' N ' ' A' ' 96' ' ' TYR . 9.2 mm100 -78.69 -49.85 12.42 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 110.28 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 73.7 m -56.3 -32.93 65.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 108.311 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 4.9 t -86.7 -28.86 22.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 110.046 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.47 ' CB ' ' O ' ' A' ' 91' ' ' PRO . 26.5 tptp -83.39 -5.55 59.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.479 1.112 . . . . 0.0 109.284 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 96' ' ' TYR . . . . . 0.441 ' CE2' HG22 ' A' ' 97' ' ' ILE . 25.7 t80 -80.23 -178.44 6.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.465 1.103 . . . . 0.0 110.972 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 97' ' ' ILE . . . . . 0.441 HG22 ' CE2' ' A' ' 96' ' ' TYR . 2.8 tt -75.56 133.41 31.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.464 1.103 . . . . 0.0 109.311 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 8.8 m-20 -95.93 102.45 14.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 109.278 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.5 pt-20 . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 110.272 -0.27 . . . . 0.0 110.272 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 5.4 t70 -118.55 166.95 12.09 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.324 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 50.0 mt-30 -69.4 -37.44 77.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 110.285 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 13.1 tt0 -68.57 -47.13 67.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 110.307 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 16.5 tt0 -56.11 -32.31 64.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.127 . . . . 0.0 110.294 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 6.5 t90 -60.61 -32.9 72.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 108.042 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.489 ' HA ' ' CD2' ' A' ' 57' ' ' LEU . . . -73.99 -45.7 48.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 109.305 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' MET . . . . . 0.512 ' HE1' HD12 ' A' ' 40' ' ' ILE . 17.2 mmm -53.17 -36.64 61.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.108 . . . . 0.0 111.029 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.419 ' C ' ' O ' ' A' ' 21' ' ' MET . 20.1 mt-30 -37.38 -75.56 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.131 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.561 HG23 HD11 ' A' ' 53' ' ' LEU . 1.3 t -57.47 -42.21 82.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.38 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.972 ' HA ' HD12 ' A' ' 53' ' ' LEU . 1.6 tp -38.56 -78.13 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.59 1.181 . . . . 0.0 109.329 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' MET . . . . . 0.575 ' HE1' ' HB ' ' A' ' 40' ' ' ILE . 1.3 ptp -61.01 -26.54 67.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.483 1.114 . . . . 0.0 110.98 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -58.21 -23.18 52.2 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.526 1.141 . . . . 0.0 110.967 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 3.3 t -63.69 -8.99 11.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 0.742 . . . . 0.0 109.979 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.66 12.35 44.36 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.479 1.112 . . . . 0.0 111.061 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 1.012 HG11 ' HB2' ' A' ' 50' ' ' ALA . 74.5 t -74.22 -47.25 41.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.519 0.776 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.744 HD11 ' CE1' ' A' ' 81' ' ' TYR . 13.0 mt -106.55 178.86 4.44 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.147 . . . . 0.0 109.287 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -115.95 131.41 56.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 109.348 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -125.21 147.93 48.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 110.281 -179.93 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.435 ' CB ' ' ND1' ' A' ' 36' ' ' HIS . 6.8 m -90.2 132.14 35.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.095 . . . . 0.0 108.256 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 8.6 tpp85 -55.53 -27.66 50.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 110.334 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 35' ' ' ILE . . . . . 0.677 HG23 ' CD2' ' A' ' 36' ' ' HIS . 3.0 tt -91.38 -19.64 7.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.105 . . . . 0.0 109.322 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 36' ' ' HIS . . . . . 0.677 ' CD2' HG23 ' A' ' 35' ' ' ILE . 0.6 OUTLIER -116.53 104.02 11.0 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.589 179.966 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 3.3 m120 -97.25 -24.97 15.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 52.7 m-20 -97.85 22.27 9.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 43.1 t -122.32 144.3 32.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.283 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 40' ' ' ILE . . . . . 0.751 HG23 ' CD2' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -126.06 118.35 51.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 109.327 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 7.7 mt -109.78 136.47 49.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.12 . . . . 0.0 109.303 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.451 ' HA ' ' CD2' ' A' ' 30' ' ' LEU . 7.4 t0 -66.23 121.82 16.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.297 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 43' ' ' SER . . . . . 0.565 ' H ' HD23 ' A' ' 30' ' ' LEU . 8.5 t -99.03 -26.95 14.07 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.445 1.091 . . . . 0.0 110.013 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 74.13 18.6 79.77 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.464 1.103 . . . . 0.0 111.019 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 7.2 t30 -81.22 178.44 8.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 0.749 . . . . 0.0 109.326 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 65.3 m-20 -56.25 105.66 0.21 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.267 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.425 ' O ' ' CD2' ' A' ' 51' ' ' TYR . . . -69.22 -11.44 60.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 109.343 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 55.9 p -65.15 -51.79 59.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 110.026 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 49' ' ' SER . . . . . 0.479 ' HB2' HG22 ' A' ' 29' ' ' VAL . 0.9 OUTLIER -52.22 -41.31 62.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.134 . . . . 0.0 110.017 179.994 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 1.012 ' HB2' HG11 ' A' ' 29' ' ' VAL . . . -67.98 -50.03 58.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.27 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.566 ' O ' HG23 ' A' ' 55' ' ' THR . 6.2 m-85 -56.48 -33.17 65.7 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.489 1.118 . . . . 0.0 110.996 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -70.65 -49.42 47.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 109.327 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.972 HD12 ' HA ' ' A' ' 24' ' ' LEU . 3.4 tm? -64.72 -28.45 69.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.32 179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 54' ' ' GLY . . . . . 0.606 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -76.57 -44.37 16.33 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.53 1.144 . . . . 0.0 111.033 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.566 HG23 ' O ' ' A' ' 51' ' ' TYR . 2.6 p -63.22 -34.94 78.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 0.779 . . . . 0.0 110.384 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 23.7 t80 -73.34 -52.03 15.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.541 1.151 . . . . 0.0 110.987 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.519 HD13 HG21 ' A' ' 23' ' ' THR . 2.2 tp -59.37 -49.48 77.65 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.288 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 58' ' ' TYR . . . . . 0.739 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 10.5 m-85 -61.65 -40.39 94.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 0.0 111.007 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 59' ' ' GLN . . . . . 0.504 ' CG ' ' O ' ' A' ' 55' ' ' THR . 35.3 mm-40 -73.79 175.82 6.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 110.313 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 10.4 mmtp 51.64 44.76 28.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 36.6 t0 -83.6 144.13 29.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 93.9 m-20 -46.67 -35.77 6.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.335 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 33.4 m -85.18 177.74 7.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 110.01 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 2.0 t -53.61 162.84 0.76 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 108.261 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 61.0 t30 -102.38 -19.95 14.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.304 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.544 HD23 ' C ' ' A' ' 66' ' ' LEU . 7.2 tt -63.23 -50.47 70.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.564 1.165 . . . . 0.0 109.288 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 5.5 t80 -50.46 -50.0 53.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.415 1.072 . . . . 0.0 110.979 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 33.9 t30 -76.03 133.51 40.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.254 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 14.4 m -117.65 148.9 41.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 110.425 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.446 HD21 HG22 ' A' ' 55' ' ' THR . 0.1 OUTLIER -65.95 -40.41 91.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.152 . . . . 0.0 109.296 -179.965 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 24.1 m -57.33 -44.0 83.86 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.46 1.1 . . . . 0.0 110.364 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 22.1 mm-40 -58.34 -49.74 76.13 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.533 1.145 . . . . 0.0 110.299 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 73' ' ' ALA . . . . . 0.739 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -58.66 -51.27 70.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 0.0 109.281 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 74' ' ' ARG . . . . . 0.533 ' HG2' ' CE1' ' A' ' 51' ' ' TYR . 4.7 tmm_? -55.13 -33.74 63.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 110.299 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 8.7 t70 -75.48 -30.57 59.93 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.08 -47.3 74.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.123 . . . . 0.0 109.274 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 77' ' ' ILE . . . . . 0.718 HG21 HD21 ' A' ' 24' ' ' LEU . 10.3 mt -77.88 -34.68 19.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.449 1.093 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 78' ' ' LYS . . . . . 0.5 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 0.0 OUTLIER -69.2 -31.09 69.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 0.0 109.31 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 79' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -75.14 -50.02 17.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -59.76 -49.58 77.16 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 109.312 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.744 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.6 m-85 -60.57 -42.89 97.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.14 . . . . 0.0 111.017 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 30.2 tt0 -71.48 -24.47 62.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.142 . . . . 0.0 110.282 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 62.2 m -80.62 -36.47 32.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.098 . . . . 0.0 110.008 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 84' ' ' TYR . . . . . 0.751 ' CD2' HG23 ' A' ' 40' ' ' ILE . 45.2 m-85 -102.35 3.36 37.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.447 1.092 . . . . 0.0 111.001 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 85' ' ' CYS . . . . . 0.499 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.1 OUTLIER -71.35 142.31 50.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 108.315 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.96 -5.38 34.35 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.483 1.114 . . . . 0.0 110.983 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 87' ' ' ILE . . . . . 0.479 ' CG1' ' O ' ' A' ' 84' ' ' TYR . 9.9 pt -126.65 104.69 13.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.505 0.767 . . . . 0.0 109.316 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 2.9 p-10 -121.75 -0.9 9.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.336 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 19.2 m-20 -127.8 139.49 52.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 26.2 t -106.1 108.45 61.72 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.434 1.084 . . . . 0.0 108.316 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.429 ' O ' ' N ' ' A' ' 95' ' ' LYS . 18.3 Cg_endo -74.97 -32.98 4.97 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.528 1.804 . . . . 0.0 111.04 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 58.5 tp60 -63.31 -42.67 99.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 110.297 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 93' ' ' CYS . . . . . 0.598 ' O ' ' CD1' ' A' ' 96' ' ' TYR . 1.6 m -65.39 -32.86 74.71 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.117 . . . . 0.0 108.324 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 50.6 m -86.65 -13.35 45.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.512 1.133 . . . . 0.0 109.988 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 91' ' ' PRO . 4.6 ttmt -92.38 -21.4 20.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.304 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 96' ' ' TYR . . . . . 0.598 ' CD1' ' O ' ' A' ' 93' ' ' CYS . 0.0 OUTLIER -64.25 -178.29 0.35 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 111.044 179.976 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 97' ' ' ILE . . . . . 0.583 ' O ' ' CE2' ' A' ' 96' ' ' TYR . 5.2 mm -96.43 161.14 2.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.565 1.166 . . . . 0.0 109.288 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 98' ' ' ASP . . . . . 0.454 ' N ' ' CG2' ' A' ' 97' ' ' ILE . 7.8 p-10 -95.81 102.46 14.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 109.299 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 24.8 t70 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.967 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.9 mp0 . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 110.345 -0.243 . . . . 0.0 110.345 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 62.3 mm-40 -51.1 -34.72 31.71 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 110.325 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 52.7 mm-40 -69.07 -31.47 70.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 110.302 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 59.7 t90 -64.62 -40.88 96.25 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 108.026 179.939 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -55.33 -47.25 75.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 109.245 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 82.9 mtp -50.95 -32.3 20.46 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 0.0 111.016 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 16.0 tt0 -40.57 -72.03 0.07 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.563 1.165 . . . . 0.0 110.291 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.785 ' HB ' HD13 ' A' ' 57' ' ' LEU . 4.8 m -74.51 -56.15 5.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 110.383 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.81 HD12 ' HA3' ' A' ' 54' ' ' GLY . 4.8 tt -37.64 -64.48 0.38 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' MET . . . . . 0.518 ' N ' HD23 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -72.36 -29.52 63.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 110.978 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -67.14 -8.83 52.09 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.458 1.099 . . . . 0.0 110.994 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . 0.905 ' CB ' HD13 ' A' ' 53' ' ' LEU . 0.9 OUTLIER -65.07 -8.94 18.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 0.767 . . . . 0.0 109.954 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.18 9.21 54.16 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.535 1.147 . . . . 0.0 111.034 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 1.013 HG21 ' HB2' ' A' ' 50' ' ' ALA . 68.6 t -73.29 -46.38 50.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.543 0.79 . . . . 0.0 109.298 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 1.102 HD11 ' CE1' ' A' ' 81' ' ' TYR . 54.3 mt -104.59 178.58 4.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.549 1.156 . . . . 0.0 109.286 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -124.15 131.59 53.55 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 109.264 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 23.3 ptt85 -125.2 152.15 44.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 110.278 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 36.9 t -89.9 137.67 32.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 108.292 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 34.9 ttt180 -60.93 -23.85 65.59 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.548 1.155 . . . . 0.0 110.269 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 94.0 mt -91.06 -19.58 7.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.267 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' HIS . . . . . 0.468 ' HB2' ' CG1' ' A' ' 39' ' ' VAL . 1.4 m-70 -124.58 104.41 8.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.631 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 1.8 m120 -96.66 -9.01 30.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 33.9 t0 -106.72 17.34 23.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 1.099 . . . . 0.0 109.264 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.468 ' CG1' ' HB2' ' A' ' 36' ' ' HIS . 0.3 OUTLIER -115.37 149.15 17.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 109.314 179.957 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' ILE . . . . . 0.846 HG23 ' CD1' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -125.97 126.47 69.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.317 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 2.3 mt -117.49 143.55 45.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 109.306 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -81.21 134.75 35.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 109.319 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 1.4 t -110.81 -42.66 3.97 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.524 1.14 . . . . 0.0 110.034 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 93.52 29.7 9.83 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.497 1.123 . . . . 0.0 111.003 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 14.2 t30 -95.51 175.34 6.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 0.776 . . . . 0.0 109.283 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -50.33 103.95 0.06 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.295 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.48 -29.83 57.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.319 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 74.4 m -51.95 -46.45 64.76 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.975 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 4.0 p -61.1 -44.03 97.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.971 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 1.013 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -57.68 -50.19 74.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.27 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.584 ' CE1' HG13 ' A' ' 77' ' ' ILE . 30.8 m-85 -53.96 -46.88 71.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 110.969 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 42.5 mttt -61.11 -49.67 76.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 109.313 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 0.905 HD13 ' CB ' ' A' ' 27' ' ' SER . 4.0 mt -57.97 -35.38 71.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' GLY . . . . . 0.81 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -65.07 -47.87 77.04 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.526 1.141 . . . . 0.0 111.018 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.867 ' OG1' HD21 ' A' ' 70' ' ' LEU . 1.1 m -67.16 -33.79 76.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 0.772 . . . . 0.0 110.375 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 2.4 t80 -62.44 -52.0 65.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.126 . . . . 0.0 111.021 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.785 HD13 ' HB ' ' A' ' 23' ' ' THR . 6.0 tt -69.65 -49.28 55.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.324 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 58' ' ' TYR . . . . . 0.576 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 1.5 m-85 -44.23 -51.49 8.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 110.996 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 37.2 tt0 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 110.306 -179.986 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.867 HD21 ' OG1' ' A' ' 55' ' ' THR . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 9.5 t -51.19 -31.57 20.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 110.42 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.9 tp10 -58.47 -51.3 70.45 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.485 1.116 . . . . 0.0 110.321 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . 0.615 ' O ' HD13 ' A' ' 77' ' ' ILE . . . -63.97 -51.73 62.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 109.288 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 74' ' ' ARG . . . . . 0.538 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 19.8 ttp180 -54.08 -35.82 62.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 75' ' ' ASP . . . . . 0.403 ' HA ' ' HB3' ' A' ' 78' ' ' LYS . 30.6 t0 -75.23 -29.43 60.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.262 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.42 ' HB3' ' O ' ' A' ' 73' ' ' ALA . . . -63.04 -51.87 65.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.094 . . . . 0.0 109.276 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . 0.669 HG21 HD11 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -76.69 -36.4 26.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 109.268 -179.973 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . 0.538 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 21.8 tptp -65.29 -30.6 71.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 109.294 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 79' ' ' ASP . . . . . 0.406 ' O ' ' N ' ' A' ' 83' ' ' SER . 6.3 t70 -77.15 -51.89 10.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 109.297 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -59.67 -46.24 89.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 109.336 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 1.102 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.1 m-85 -60.65 -49.71 76.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 110.963 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 18.5 tt0 -69.68 -24.36 63.58 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 110.329 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.406 ' N ' ' O ' ' A' ' 79' ' ' ASP . 2.8 m -69.7 -47.65 62.44 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 110.02 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 84' ' ' TYR . . . . . 0.846 ' CD1' HG23 ' A' ' 40' ' ' ILE . 61.8 m-85 -95.49 -4.82 44.22 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 0.0 111.052 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 85' ' ' CYS . . . . . 0.46 ' N ' ' O ' ' A' ' 81' ' ' TYR . 1.4 t -50.07 139.68 13.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 108.339 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 102.64 0.83 49.63 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.464 1.103 . . . . 0.0 111.018 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -126.3 120.72 57.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.451 0.736 . . . . 0.0 109.311 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 33.5 p-10 -110.12 -2.15 17.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.292 -179.999 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 15.3 mm100 . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.28 -0.267 . . . . 0.0 110.28 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -63.66 -35.98 82.32 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.27 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 63.3 mm-40 -58.13 -31.36 67.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 110.298 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 27.4 t90 -53.88 -40.66 66.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 0.0 108.026 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.636 ' HA ' HD22 ' A' ' 57' ' ' LEU . . . -63.72 -47.5 80.84 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.556 1.16 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -50.6 -32.1 17.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.135 . . . . 0.0 110.999 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -46.45 -72.51 0.05 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 1.098 . . . . 0.0 110.296 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.655 ' HB ' HD13 ' A' ' 57' ' ' LEU . 1.0 OUTLIER -75.08 -53.64 8.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 110.425 179.926 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.821 HD11 HG21 ' A' ' 77' ' ' ILE . 3.9 tt -37.75 -64.55 0.38 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.261 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' MET . . . . . 0.606 ' HB2' HD12 ' A' ' 30' ' ' LEU . 0.2 OUTLIER -73.64 -30.59 63.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 0.0 110.988 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -66.04 -8.82 44.67 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.455 1.097 . . . . 0.0 110.982 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . 0.827 ' CB ' HD13 ' A' ' 53' ' ' LEU . 56.1 p -63.6 -10.74 20.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 0.771 . . . . 0.0 110.024 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 97.73 5.43 57.64 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.497 1.123 . . . . 0.0 111.018 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.807 HG11 ' HB2' ' A' ' 50' ' ' ALA . 53.8 t -73.09 -46.48 50.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.516 0.774 . . . . 0.0 109.264 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.973 HD11 ' CE1' ' A' ' 81' ' ' TYR . 95.6 mt -100.52 178.2 4.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.317 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.575 ' HB3' ' HB2' ' A' ' 41' ' ' LEU . . . -125.03 131.08 53.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 8.3 ttp180 -125.5 141.23 52.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.321 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.432 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 46.5 t -89.95 136.69 32.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 108.308 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 1.1 tmm_? -57.41 -24.12 53.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.094 . . . . 0.0 110.344 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 5.1 mp -92.05 -19.52 6.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.0 109.344 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' HIS . . . . . 0.432 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 2.8 m-70 -120.81 104.42 9.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.628 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' ASN . . . . . 0.435 HD22 ' N ' ' A' ' 37' ' ' ASN . 1.2 m-80 -97.55 -27.73 14.28 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.276 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -89.96 5.42 46.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.296 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.417 ' HB ' ' CB ' ' A' ' 36' ' ' HIS . 39.7 t -105.35 143.59 16.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.44 1.087 . . . . 0.0 109.315 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' ILE . . . . . 0.831 HG23 ' CD2' ' A' ' 84' ' ' TYR . 0.0 OUTLIER -125.53 123.89 65.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 109.279 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . 0.575 ' HB2' ' HB3' ' A' ' 31' ' ' ALA . 4.5 mt -112.68 158.27 20.24 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 48.0 t0 -94.78 136.53 34.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.337 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' SER . . . . . 0.437 ' CB ' ' O ' ' A' ' 29' ' ' VAL . 3.1 t -94.97 -43.31 8.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.45 1.094 . . . . 0.0 110.021 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.31 32.51 4.88 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.521 1.138 . . . . 0.0 111.035 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 4.4 t-20 -112.65 176.53 4.98 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 0.746 . . . . 0.0 109.258 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 33.2 p-10 -55.92 104.92 0.15 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.683 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -69.63 -22.83 63.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.138 . . . . 0.0 109.312 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' SER . . . . . 0.535 ' HA ' ' CD2' ' A' ' 51' ' ' TYR . 25.0 t -53.38 -41.23 65.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.042 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 22.3 t -61.92 -51.45 68.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.019 179.925 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.807 ' HB2' HG11 ' A' ' 29' ' ' VAL . . . -51.87 -41.8 62.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 109.301 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.683 ' CZ ' ' HB1' ' A' ' 47' ' ' ALA . 5.3 m-30 -62.04 -46.7 88.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 111.002 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 27.0 tptp -59.23 -46.85 87.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 0.827 HD13 ' CB ' ' A' ' 27' ' ' SER . 1.0 OUTLIER -66.25 -34.19 77.44 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.302 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' GLY . . . . . 0.77 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -63.73 -51.85 50.52 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.481 1.113 . . . . 0.0 110.992 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 87.0 m -66.81 -34.24 77.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 0.734 . . . . 0.0 110.357 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 1.9 t80 -59.6 -52.12 66.9 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.47 1.106 . . . . 0.0 111.003 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.655 HD13 ' HB ' ' A' ' 23' ' ' THR . 9.3 tt -70.92 -49.24 47.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.467 1.104 . . . . 0.0 109.282 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 58' ' ' TYR . . . . . 0.584 ' CE1' ' CB ' ' A' ' 20' ' ' ALA . 1.8 m-85 -46.79 -41.47 15.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 111.023 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . 0.401 ' C ' ' O ' ' A' ' 58' ' ' TYR . 28.4 tt0 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 110.312 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.841 HD12 ' O ' ' A' ' 70' ' ' LEU . 1.2 tp . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 74.6 m -54.58 -31.82 57.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 110.394 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -59.93 -50.73 72.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 110.31 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -63.73 -51.88 62.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.28 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 74' ' ' ARG . . . . . 0.618 ' NH2' HD11 ' A' ' 70' ' ' LEU . 0.5 OUTLIER -55.83 -34.56 65.49 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.506 1.129 . . . . 0.0 110.297 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 75' ' ' ASP . . . . . 0.432 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 3.0 t70 -75.9 -29.25 58.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.148 . . . . 0.0 109.345 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -64.29 -51.96 60.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.284 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . 0.821 HG21 HD11 ' A' ' 24' ' ' LEU . 0.1 OUTLIER -75.15 -35.43 34.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 109.292 -179.982 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . 0.52 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 0.1 OUTLIER -68.99 -28.98 67.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.424 1.078 . . . . 0.0 109.344 179.962 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 79' ' ' ASP . . . . . 0.501 ' O ' ' CB ' ' A' ' 83' ' ' SER . 6.2 t0 -76.01 -49.55 17.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.149 . . . . 0.0 109.29 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -63.49 -48.17 78.72 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 0.973 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.3 m-85 -56.77 -49.04 76.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.986 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 41.1 tt0 -75.54 -23.39 56.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 110.256 -179.95 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.501 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 29.0 t -79.38 -27.46 41.88 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 0.0 110.01 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 84' ' ' TYR . . . . . 0.831 ' CD2' HG23 ' A' ' 40' ' ' ILE . 35.5 m-85 -114.03 -0.15 14.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 0.0 110.99 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 85' ' ' CYS . . . . . 0.488 ' N ' ' O ' ' A' ' 81' ' ' TYR . 29.5 p -46.33 141.46 3.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.465 1.103 . . . . 0.0 108.264 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 99.38 -32.04 7.62 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.496 1.122 . . . . 0.0 111.035 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 87' ' ' ILE . . . . . 0.428 HD12 ' HD1' ' A' ' 84' ' ' TYR . 12.5 mt -81.76 93.96 2.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.508 0.77 . . . . 0.0 109.282 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 8.2 p-10 -81.34 -36.81 29.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.303 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 73.7 m-20 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.264 -179.971 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 34.7 mt-30 . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 110.324 -0.25 . . . . 0.0 110.324 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -51.09 -40.2 57.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.518 1.137 . . . . 0.0 110.314 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 15.9 tt0 -61.86 -31.6 71.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 110.296 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 11.6 t90 -62.07 -36.6 82.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 108.013 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.708 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -70.59 -46.57 63.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 85.2 mtp -50.75 -24.54 3.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 111.021 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 4.2 tt0 -43.36 -72.9 0.05 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.317 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.938 ' CG2' HD22 ' A' ' 57' ' ' LEU . 10.1 t -74.45 -52.05 13.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 110.393 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.78 HD12 ' HA3' ' A' ' 54' ' ' GLY . 9.7 tt -38.61 -61.9 0.66 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.267 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' MET . . . . . 0.766 ' HB2' HD12 ' A' ' 30' ' ' LEU . 0.6 OUTLIER -71.56 -32.83 68.53 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.137 . . . . 0.0 110.958 -179.968 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.423 ' N ' ' HG2' ' A' ' 25' ' ' MET . . . -63.18 -11.31 38.62 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.553 1.158 . . . . 0.0 111.019 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 16.7 m -63.73 -9.57 15.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 0.764 . . . . 0.0 110.006 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.15 4.91 57.42 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.536 1.147 . . . . 0.0 111.022 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.997 HG21 ' HB2' ' A' ' 50' ' ' ALA . 19.0 t -73.49 -46.3 49.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.505 0.768 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.974 HD11 ' CE1' ' A' ' 81' ' ' TYR . 72.8 mt -101.62 178.27 4.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.514 ' HB3' ' CB ' ' A' ' 41' ' ' LEU . . . -125.3 139.5 53.64 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 109.265 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 4.7 ptm180 -125.01 116.41 22.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 110.297 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.567 ' SG ' HG22 ' A' ' 35' ' ' ILE . 0.5 OUTLIER -66.41 128.88 37.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 108.316 179.976 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 5.9 ptp85 -61.64 -22.79 65.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 110.347 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' ILE . . . . . 0.903 HG23 ' CD2' ' A' ' 36' ' ' HIS . 2.9 tt -77.77 -19.37 13.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.095 . . . . 0.0 109.293 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' HIS . . . . . 0.903 ' CD2' HG23 ' A' ' 35' ' ' ILE . 1.6 p80 -157.59 111.48 2.58 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.458 1.099 . . . . 0.0 109.61 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 34.2 m120 -89.0 -8.51 53.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.305 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 20.1 t70 -88.38 13.05 12.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -124.4 155.49 32.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' ILE . . . . . 0.699 ' CG2' ' CD1' ' A' ' 84' ' ' TYR . 0.1 OUTLIER -124.08 141.39 44.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 109.306 179.989 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . 0.622 HD23 ' O ' ' A' ' 88' ' ' ASP . 4.9 mp -119.99 136.31 54.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.554 1.159 . . . . 0.0 109.364 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . 0.491 ' O ' ' CB ' ' A' ' 88' ' ' ASP . 2.2 m-20 -87.12 105.01 16.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 39.6 t -88.51 -38.67 14.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.562 1.164 . . . . 0.0 110.018 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.18 3.18 51.3 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.537 1.148 . . . . 0.0 111.01 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 8.3 m120 -58.59 162.74 3.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 0.772 . . . . 0.0 109.277 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . 0.711 ' O ' HG22 ' A' ' 29' ' ' VAL . 94.8 m-20 -54.03 107.4 0.26 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.135 . . . . 0.0 109.318 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.25 -13.57 60.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 2.6 p -52.93 -50.13 64.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.969 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 19.9 m -62.83 -29.09 70.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.006 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.997 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -72.07 -39.56 68.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.111 . . . . 0.0 109.303 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.467 ' CD1' HD11 ' A' ' 77' ' ' ILE . 36.6 m-85 -70.73 -47.17 61.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.122 . . . . 0.0 111.017 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.87 -49.92 74.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 0.0 109.282 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 0.518 HD12 ' HA ' ' A' ' 24' ' ' LEU . 3.0 tm? -69.02 -34.03 74.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' GLY . . . . . 0.78 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -60.77 -53.76 42.6 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.445 1.091 . . . . 0.0 111.04 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.97 ' OG1' HD13 ' A' ' 70' ' ' LEU . 8.5 m -64.89 -35.75 82.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.523 0.778 . . . . 0.0 110.367 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 56' ' ' TYR . . . . . 0.4 ' O ' ' O ' ' A' ' 59' ' ' GLN . 1.2 t80 -56.55 -49.37 75.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.174 . . . . 0.0 110.975 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.938 HD22 ' CG2' ' A' ' 23' ' ' THR . 1.3 tp -74.29 -49.36 23.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.286 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 58' ' ' TYR . . . . . 0.742 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 2.8 m-85 -52.28 -33.43 41.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 111.051 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . 0.424 ' C ' ' NE2' ' A' ' 59' ' ' GLN . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 110.28 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.97 HD13 ' OG1' ' A' ' 55' ' ' THR . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.279 -0.637 . . . . 0.0 109.279 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 6.5 m -59.14 -32.39 69.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.398 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 34.6 mm-40 -68.69 -50.66 49.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 110.278 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . 0.742 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -60.11 -47.83 84.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.559 1.162 . . . . 0.0 109.339 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 74' ' ' ARG . . . . . 0.511 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 0.0 OUTLIER -62.29 -33.4 74.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 110.335 179.983 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -71.48 -30.72 66.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.137 . . . . 0.0 109.304 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -69.14 -51.15 41.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.252 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . 0.616 HG21 HD11 ' A' ' 24' ' ' LEU . 0.6 OUTLIER -72.37 -29.79 32.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.332 179.979 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 23.6 ttpt -69.35 -38.27 78.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 79' ' ' ASP . . . . . 0.44 ' O ' ' N ' ' A' ' 83' ' ' SER . 10.1 t0 -75.82 -42.67 49.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -62.44 -51.15 68.66 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.525 1.141 . . . . 0.0 109.281 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 0.974 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.6 m-85 -58.19 -49.73 76.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.43 1.081 . . . . 0.0 111.013 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 8.8 tt0 -71.3 -23.99 62.05 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.47 1.106 . . . . 0.0 110.323 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.44 ' N ' ' O ' ' A' ' 79' ' ' ASP . 3.1 m -66.25 -47.75 72.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 110.012 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 84' ' ' TYR . . . . . 0.699 ' CD1' ' CG2' ' A' ' 40' ' ' ILE . 68.7 m-85 -100.95 -3.25 29.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 111.017 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 85' ' ' CYS . . . . . 0.469 ' N ' ' O ' ' A' ' 81' ' ' TYR . 0.5 OUTLIER -41.34 130.37 2.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 108.283 -179.962 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.55 -24.66 23.51 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.557 1.161 . . . . 0.0 110.997 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 87' ' ' ILE . . . . . 0.675 HD12 ' O ' ' A' ' 84' ' ' TYR . 3.7 mp -107.15 109.68 29.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.556 0.798 . . . . 0.0 109.272 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . 0.622 ' O ' HD23 ' A' ' 41' ' ' LEU . 9.0 p-10 -112.4 -33.08 6.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 109.272 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 26.4 m-20 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.342 179.98 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 32.0 mt-30 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.368 -0.234 . . . . 0.0 110.368 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 13.2 mm-40 -65.02 -48.36 74.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.533 1.146 . . . . 0.0 110.284 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 3.4 tt0 -69.2 -38.98 78.91 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.15 . . . . 0.0 110.287 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 58.8 t90 -57.34 -33.81 68.14 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.453 ' HB1' ' CE1' ' A' ' 58' ' ' TYR . . . -67.56 -36.64 81.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.286 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . 0.471 ' HG3' ' CB ' ' A' ' 25' ' ' MET . 2.4 tpp -58.1 -14.75 7.41 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.546 1.154 . . . . 0.0 111.027 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.464 ' C ' ' O ' ' A' ' 21' ' ' MET . 17.6 tt0 -33.86 -84.99 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 110.314 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.497 ' HB ' HD13 ' A' ' 57' ' ' LEU . 2.0 m -62.98 -54.35 39.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 110.451 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.798 HD12 ' CA ' ' A' ' 54' ' ' GLY . 8.7 tt -34.51 -73.1 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 109.318 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' MET . . . . . 0.497 ' HE3' HD12 ' A' ' 30' ' ' LEU . 23.5 ttm -64.73 -33.98 77.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 110.996 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -57.64 -16.33 22.4 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.544 1.153 . . . . 0.0 111.031 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 22.4 m -63.24 -12.55 29.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 0.783 . . . . 0.0 110.063 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 96.86 19.91 25.46 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.527 1.142 . . . . 0.0 110.964 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 1.039 HG21 ' HB2' ' A' ' 50' ' ' ALA . 7.2 t -73.27 -46.87 48.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.538 0.787 . . . . 0.0 109.238 -179.939 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.805 HD11 ' CE1' ' A' ' 81' ' ' TYR . 26.5 mt -112.11 178.54 4.27 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.0 109.294 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.766 ' HB2' ' OG ' ' A' ' 43' ' ' SER . . . -120.08 130.85 54.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 109.291 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 8.9 ptt-85 -125.78 155.77 40.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 110.289 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.847 ' SG ' HG22 ' A' ' 35' ' ' ILE . 18.1 t -90.02 138.44 31.5 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 0.0 108.277 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 2.8 mmm180 -61.75 -26.0 67.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.144 . . . . 0.0 110.296 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' ILE . . . . . 0.847 HG22 ' SG ' ' A' ' 33' ' ' CYS . 1.5 tp -91.54 -19.07 7.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 109.252 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' HIS . . . . . 0.788 ' CE1' HG23 ' A' ' 35' ' ' ILE . 12.2 m-70 -119.3 104.25 10.22 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.598 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 9.2 t-20 -97.72 -12.97 21.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.262 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.9 p30 -104.27 17.52 23.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.466 ' CG1' ' HB2' ' A' ' 36' ' ' HIS . 0.3 OUTLIER -118.88 146.47 23.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 109.268 179.973 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' ILE . . . . . 0.575 HG21 ' CD2' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -125.92 130.16 72.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.526 1.141 . . . . 0.0 109.265 -179.981 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . 0.68 HD13 ' HA ' ' A' ' 89' ' ' ASP . 4.6 mt -118.67 147.64 43.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.519 1.137 . . . . 0.0 109.279 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . 0.455 ' HA ' ' CD2' ' A' ' 30' ' ' LEU . 3.2 p30 -89.93 119.69 30.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.279 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' SER . . . . . 0.766 ' OG ' ' HB2' ' A' ' 31' ' ' ALA . 8.4 m -97.7 -45.33 6.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 110.014 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.23 30.44 5.67 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.502 1.126 . . . . 0.0 111.014 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 30.9 m120 -91.39 172.09 8.76 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 0.77 . . . . 0.0 109.348 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.26 102.31 0.38 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.283 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -66.24 -17.11 64.54 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.479 1.112 . . . . 0.0 109.265 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 8.0 t -52.78 -31.99 41.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.025 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 7.4 t -73.07 -34.17 66.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 110.023 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 1.039 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -71.55 -38.47 71.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.463 1.102 . . . . 0.0 109.339 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 1.118 ' CD1' HD11 ' A' ' 77' ' ' ILE . 57.0 m-85 -72.06 -47.2 53.29 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 0.0 110.968 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' LYS . . . . . 0.469 ' CG ' ' N ' ' A' ' 53' ' ' LEU . 5.7 ptmm? -64.42 -50.02 69.25 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 0.518 HD12 ' HA ' ' A' ' 24' ' ' LEU . 2.8 tm? -70.92 -32.28 69.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' GLY . . . . . 0.798 ' CA ' HD12 ' A' ' 24' ' ' LEU . . . -63.32 -50.22 64.38 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.495 1.122 . . . . 0.0 110.99 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.664 ' OG1' HD13 ' A' ' 70' ' ' LEU . 1.0 OUTLIER -67.28 -37.87 84.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 0.775 . . . . 0.0 110.415 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 55.5 t80 -56.74 -50.15 73.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.986 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.593 ' C ' HD23 ' A' ' 57' ' ' LEU . 3.1 tt -72.3 -49.24 36.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.283 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 58' ' ' TYR . . . . . 0.546 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 2.3 m-85 -50.37 -29.63 10.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 110.995 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . 0.426 ' NE2' ' O ' ' A' ' 55' ' ' THR . 2.7 mp0 . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.518 1.136 . . . . 0.0 110.339 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.664 HD13 ' OG1' ' A' ' 55' ' ' THR . 1.3 tp . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 71' ' ' THR . . . . . 0.49 ' O ' ' CB ' ' A' ' 75' ' ' ASP . 13.2 t -58.26 -31.6 67.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.555 1.159 . . . . 0.0 110.393 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.8 tp10 -68.46 -41.31 80.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 110.313 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . 0.424 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -69.75 -51.72 31.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 74' ' ' ARG . . . . . 0.567 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 0.0 OUTLIER -63.59 -29.68 70.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 110.298 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 75' ' ' ASP . . . . . 0.49 ' CB ' ' O ' ' A' ' 71' ' ' THR . 3.5 t70 -76.2 -33.0 59.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.341 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -67.29 -51.39 53.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 109.286 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . 1.118 HD11 ' CD1' ' A' ' 51' ' ' TYR . 29.8 pt -70.54 -30.36 42.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 0.0 109.308 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . 0.502 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 7.4 ttpt -69.74 -33.3 72.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 109.279 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 79' ' ' ASP . . . . . 0.433 ' O ' ' N ' ' A' ' 83' ' ' SER . 16.2 t0 -72.3 -51.34 21.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.293 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -61.15 -51.29 69.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.128 . . . . 0.0 109.306 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 0.805 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.4 m-30 -52.51 -49.58 64.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 111.041 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -74.24 -24.15 59.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.285 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.433 ' N ' ' O ' ' A' ' 79' ' ' ASP . 46.8 t -78.55 -24.96 45.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 0.0 110.003 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 84' ' ' TYR . . . . . 0.575 ' CD2' HG21 ' A' ' 40' ' ' ILE . 38.2 m-85 -111.44 -7.39 14.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 111.037 179.934 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 85' ' ' CYS . . . . . 0.462 ' N ' ' O ' ' A' ' 81' ' ' TYR . 15.6 t -49.34 140.15 10.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 108.29 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 106.81 2.48 36.85 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.468 1.105 . . . . 0.0 111.002 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 11.9 mt -120.87 104.33 15.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.505 0.768 . . . . 0.0 109.318 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 9.1 m-20 -79.18 -39.19 33.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.303 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . 0.68 ' HA ' HD13 ' A' ' 41' ' ' LEU . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.285 179.936 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 35.6 mt-30 . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 110.255 -0.276 . . . . 0.0 110.255 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.665 ' OE2' ' HB1' ' A' ' 76' ' ' ALA . 8.2 tt0 -51.13 -41.7 60.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.257 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 51.0 mt-30 -57.9 -32.02 67.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 110.305 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 37.1 t90 -64.83 -37.94 89.29 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 107.972 -1.121 . . . . 0.0 107.972 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.473 ' HB1' ' CE1' ' A' ' 58' ' ' TYR . . . -63.03 -42.31 99.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 109.358 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 81.3 mtp -50.71 -21.03 1.42 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.105 . . . . 0.0 111.01 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 10.6 tt0 -41.52 -83.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.09 . . . . 0.0 110.318 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.465 ' CG2' ' HG ' ' A' ' 57' ' ' LEU . 5.8 t -65.8 -49.89 66.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 110.374 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.716 HD12 ' CA ' ' A' ' 54' ' ' GLY . 9.5 tt -38.43 -68.38 0.16 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 109.294 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' MET . . . . . 0.468 ' CE ' ' HB ' ' A' ' 40' ' ' ILE . 0.9 OUTLIER -73.57 -24.05 60.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 111.048 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -70.85 -8.25 63.61 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.539 1.15 . . . . 0.0 111.017 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 17.2 t -63.38 -9.36 11.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 0.768 . . . . 0.0 110.006 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.06 6.98 56.69 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.562 1.164 . . . . 0.0 110.99 179.937 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 1.089 HG21 ' HB2' ' A' ' 50' ' ' ALA . 21.7 t -73.31 -46.05 50.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.493 0.761 . . . . 0.0 109.283 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.891 HD11 ' CE1' ' A' ' 81' ' ' TYR . 21.6 mt -102.3 178.18 4.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -123.92 138.32 54.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.135 . . . . 0.0 109.326 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.8 mpp_? -125.07 155.58 39.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 110.259 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 39.3 t -86.04 135.98 33.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 108.319 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 16.9 tpt85 -57.49 -19.43 24.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.093 . . . . 0.0 110.304 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 2.5 mm -100.52 -19.52 5.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 109.286 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' HIS . . . . . 0.47 ' HB3' ' CG2' ' A' ' 39' ' ' VAL . 4.2 m-70 -117.36 104.21 10.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.598 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 4.7 m-80 -98.13 -8.38 27.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.258 -179.942 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 18.6 p-10 -106.15 -15.12 14.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.47 ' CG2' ' HB3' ' A' ' 36' ' ' HIS . 76.4 t -86.46 155.47 3.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 109.306 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' ILE . . . . . 0.748 HG23 ' CG ' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -123.61 140.06 48.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.105 . . . . 0.0 109.299 179.964 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 1.1 mt -132.39 146.65 52.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -73.95 126.0 29.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 109.287 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 1.2 t -103.27 -52.43 3.02 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.457 1.098 . . . . 0.0 110.025 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 98.06 36.55 4.67 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.49 1.119 . . . . 0.0 111.048 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 3.8 m120 -105.02 169.96 8.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 0.792 . . . . 0.0 109.28 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . 0.628 ' O ' HG22 ' A' ' 29' ' ' VAL . 27.4 t0 -53.44 101.17 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.454 1.096 . . . . 0.0 109.255 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.546 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -73.44 -11.42 60.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.296 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 22.4 t -58.58 -41.26 85.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 109.973 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 63.8 m -73.8 -25.35 60.07 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.538 1.149 . . . . 0.0 110.018 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 1.089 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -72.09 -50.33 29.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 0.0 109.29 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.604 ' O ' HG23 ' A' ' 55' ' ' THR . 21.9 m-85 -65.01 -41.82 94.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 111.028 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' LYS . . . . . 0.47 ' CG ' ' N ' ' A' ' 53' ' ' LEU . 7.0 ptmt -63.64 -49.77 71.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 109.299 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 0.498 ' O ' HD22 ' A' ' 53' ' ' LEU . 2.2 tm? -68.04 -29.47 68.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.308 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' GLY . . . . . 0.716 ' CA ' HD12 ' A' ' 24' ' ' LEU . . . -68.42 -47.1 59.63 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.504 1.127 . . . . 0.0 111.002 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.604 HG23 ' O ' ' A' ' 51' ' ' TYR . 23.3 p -64.48 -42.98 95.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 0.749 . . . . 0.0 110.426 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 12.1 m-30 -62.0 -42.07 98.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 110.957 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.835 ' O ' HD22 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -76.09 -30.27 58.24 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 58' ' ' TYR . . . . . 0.739 ' N ' HD13 ' A' ' 57' ' ' LEU . 2.8 m-85 -76.13 -28.63 57.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 111.026 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 49.2 mt-30 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 110.285 179.989 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.347 -0.612 . . . . 0.0 109.347 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 4.7 t -57.46 -34.14 68.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 110.413 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 22.5 tt0 -70.01 -36.98 75.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 110.298 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -69.74 -51.5 33.64 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 109.305 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 74' ' ' ARG . . . . . 0.479 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 8.7 ptp180 -63.7 -28.58 69.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 4.4 t70 -75.93 -35.05 59.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 0.0 109.248 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.665 ' HB1' ' OE2' ' A' ' 17' ' ' GLU . . . -67.55 -44.16 78.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . 0.689 ' CG2' ' CE1' ' A' ' 81' ' ' TYR . 3.6 mt -75.62 -36.89 35.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.3 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . 0.479 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 20.3 tptt -70.86 -28.97 64.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 109.275 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 79' ' ' ASP . . . . . 0.497 ' O ' ' CB ' ' A' ' 83' ' ' SER . 0.1 OUTLIER -74.41 -47.74 32.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -66.15 -41.35 90.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.134 . . . . 0.0 109.286 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 0.891 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.6 m-30 -61.64 -52.92 62.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 111.018 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 15.0 tm-20 -72.23 -25.77 61.77 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 1.119 . . . . 0.0 110.311 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 9.3 t -67.17 -39.05 86.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.145 . . . . 0.0 110.007 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 84' ' ' TYR . . . . . 0.748 ' CG ' HG23 ' A' ' 40' ' ' ILE . 23.0 m-85 -102.71 -10.64 19.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 110.99 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 85' ' ' CYS . . . . . 0.452 ' N ' ' O ' ' A' ' 81' ' ' TYR . 1.5 t -43.83 140.43 1.94 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 108.295 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 105.33 -31.0 8.97 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.529 1.143 . . . . 0.0 111.0 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 5.2 mp -99.3 100.91 11.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.455 0.738 . . . . 0.0 109.309 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 51.2 p-10 -116.67 -1.64 12.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 0.0 109.345 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 12.8 t70 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 109.299 -179.996 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 34.6 mt-30 . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 110.321 -0.251 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -53.11 -35.23 59.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.138 . . . . 0.0 110.266 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 12.5 tt0 -56.88 -31.42 64.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 1.098 . . . . 0.0 110.297 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 11.1 t90 -55.43 -45.84 76.75 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.003 -1.11 . . . . 0.0 108.003 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 1.014 ' HB1' HD22 ' A' ' 57' ' ' LEU . . . -61.55 -33.93 74.69 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.533 1.145 . . . . 0.0 109.314 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . 0.529 ' HG2' HD22 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -59.88 -22.6 62.56 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.519 1.137 . . . . 0.0 110.972 -179.964 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.457 ' CG ' ' N ' ' A' ' 23' ' ' THR . 6.3 pt20 -52.95 -44.43 67.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.306 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.58 ' CG2' HD11 ' A' ' 53' ' ' LEU . 2.8 m -76.42 -64.45 1.1 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.12 . . . . 0.0 110.437 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.878 HD11 HG21 ' A' ' 77' ' ' ILE . 0.0 OUTLIER -37.11 -53.72 1.0 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' MET . . . . . 0.784 ' HB2' HD12 ' A' ' 30' ' ' LEU . 1.5 ptm -73.55 -34.51 65.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 111.005 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 23' ' ' THR . . . -66.3 -8.75 46.14 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.533 1.146 . . . . 0.0 110.998 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 50.7 m -63.4 -8.78 9.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 0.743 . . . . 0.0 109.992 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.71 3.79 57.13 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.542 1.151 . . . . 0.0 110.969 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.821 ' CG2' ' HB2' ' A' ' 50' ' ' ALA . 47.2 t -73.65 -46.53 47.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 0.759 . . . . 0.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 1.032 HD21 ' CZ ' ' A' ' 81' ' ' TYR . 86.2 mt -100.64 178.03 4.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.436 1.085 . . . . 0.0 109.278 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.65 ' HB3' ' HB2' ' A' ' 41' ' ' LEU . . . -124.98 131.22 53.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.323 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 10.3 ptm180 -125.45 153.12 43.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.281 -179.933 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.468 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 4.4 t -90.03 137.0 32.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 108.27 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 13.2 mmt85 -65.18 -10.87 34.8 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 110.301 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' ILE . . . . . 0.414 HG22 ' O ' ' A' ' 35' ' ' ILE . 67.3 mt -107.3 -3.57 10.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.553 1.158 . . . . 0.0 109.279 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' HIS . . . . . 0.468 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 3.4 m-70 -144.32 115.14 7.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.59 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 19.0 t-20 -97.26 -8.39 29.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 12.0 p-10 -97.22 -8.38 30.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 109.299 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -84.98 133.17 29.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.44 1.088 . . . . 0.0 109.341 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' ILE . . . . . 0.782 HD13 ' HB1' ' A' ' 80' ' ' ALA . 1.4 tt -126.13 119.24 53.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.272 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . 0.65 ' HB2' ' HB3' ' A' ' 31' ' ' ALA . 2.0 mt -112.24 154.37 25.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.52 1.138 . . . . 0.0 109.33 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 15.3 t0 -96.51 137.15 36.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 0.0 109.32 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 18.7 m -107.4 -39.72 5.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 110.046 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.58 -10.08 55.96 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.526 1.141 . . . . 0.0 111.015 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 5.8 m120 -62.69 168.37 3.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 0.745 . . . . 0.0 109.284 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 52.3 t0 -49.05 102.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.61 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -76.61 -11.13 59.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.094 . . . . 0.0 109.315 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 2.1 t -63.09 -39.25 94.15 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 110.008 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 19.8 m -61.01 -54.99 38.12 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.556 1.16 . . . . 0.0 110.019 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.821 ' HB2' ' CG2' ' A' ' 29' ' ' VAL . . . -58.26 -51.16 70.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.807 ' CD1' HD12 ' A' ' 77' ' ' ILE . 13.7 m-30 -52.73 -34.81 54.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 110.978 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -67.21 -48.93 66.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 0.788 HD12 ' N ' ' A' ' 24' ' ' LEU . 3.0 tm? -58.34 -49.1 78.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.32 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' GLY . . . . . 0.511 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -65.58 -35.57 91.35 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.513 1.133 . . . . 0.0 110.982 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.489 ' HA ' HD21 ' A' ' 70' ' ' LEU . 1.2 m -57.19 -51.11 70.66 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.567 0.804 . . . . 0.0 110.405 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 10.1 t80 -73.02 -31.75 64.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 111.035 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 1.014 HD22 ' HB1' ' A' ' 20' ' ' ALA . 5.2 tt -73.03 -25.94 61.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 109.357 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 58' ' ' TYR . . . . . 0.643 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 6.4 m-85 -88.72 -31.74 18.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 111.039 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 4.7 pt20 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 110.317 179.966 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.562 HD13 ' HG3' ' A' ' 74' ' ' ARG . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 3.8 m -53.52 -42.03 66.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.428 179.939 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 15.1 tm-20 -55.81 -50.62 70.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.107 . . . . 0.0 110.339 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . 0.643 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -57.96 -51.9 67.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.352 179.938 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 74' ' ' ARG . . . . . 0.562 ' HG3' HD13 ' A' ' 70' ' ' LEU . 29.6 mtp180 -52.93 -32.8 47.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.158 . . . . 0.0 110.286 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 75' ' ' ASP . . . . . 0.499 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 0.0 OUTLIER -75.93 -32.18 59.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.282 179.986 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -65.69 -51.12 61.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . 0.878 HG21 HD11 ' A' ' 24' ' ' LEU . 1.7 pt -71.42 -44.14 72.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.135 . . . . 0.0 109.291 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . 0.497 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 34.6 tttp -62.48 -32.51 73.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 79' ' ' ASP . . . . . 0.501 ' O ' ' CB ' ' A' ' 83' ' ' SER . 9.7 t70 -75.49 -38.59 59.4 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 80' ' ' ALA . . . . . 0.782 ' HB1' HD13 ' A' ' 40' ' ' ILE . . . -64.28 -50.23 68.69 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 109.261 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 1.032 ' CZ ' HD21 ' A' ' 30' ' ' LEU . 5.3 m-85 -61.38 -45.52 94.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 110.995 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . 0.426 ' CG ' ' O ' ' A' ' 78' ' ' LYS . 7.1 mm-40 -74.03 -24.21 59.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 110.276 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.501 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 5.6 t -73.38 -47.67 40.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.016 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 84' ' ' TYR . . . . . 0.772 ' CE2' HG23 ' A' ' 40' ' ' ILE . 79.8 m-85 -99.43 3.33 45.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 111.018 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 85' ' ' CYS . . . . . 0.489 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -51.71 137.68 24.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 108.299 179.989 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 102.57 -0.91 49.37 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.511 1.132 . . . . 0.0 111.034 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 87' ' ' ILE . . . . . 0.533 HD11 ' HB3' ' A' ' 84' ' ' TYR . 0.5 OUTLIER -124.58 117.39 50.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.491 0.759 . . . . 0.0 109.244 179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 5.6 t70 -113.35 -0.93 14.37 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 10.0 p30 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 179.998 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 97.8 mm-40 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.312 -0.255 . . . . 0.0 110.312 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 31.3 tt0 -56.88 -46.56 81.77 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.101 . . . . 0.0 110.324 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -59.95 -37.73 80.41 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.489 1.118 . . . . 0.0 110.32 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 26.1 t90 -62.73 -33.02 74.28 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.559 1.162 . . . . 0.0 107.983 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.494 ' HA ' ' CD2' ' A' ' 57' ' ' LEU . . . -74.99 -43.3 54.73 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.53 1.144 . . . . 0.0 109.267 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . 0.487 ' CE ' HD12 ' A' ' 40' ' ' ILE . 22.9 mtp -53.36 -19.08 3.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 111.01 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 31.5 mt-30 -51.7 -82.76 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 1.139 . . . . 0.0 110.288 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.588 ' HB ' HD11 ' A' ' 53' ' ' LEU . 7.9 m -55.52 -52.53 63.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 110.377 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.785 HD21 ' CG2' ' A' ' 77' ' ' ILE . 0.8 OUTLIER -40.06 -50.45 2.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.556 1.16 . . . . 0.0 109.293 -179.956 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' MET . . . . . 0.401 ' CE ' HD13 ' A' ' 30' ' ' LEU . 10.4 ttm -70.55 -34.89 72.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 110.982 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.447 ' N ' ' O ' ' A' ' 23' ' ' THR . . . -71.97 -9.0 70.33 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.498 1.124 . . . . 0.0 111.015 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 41.9 t -63.16 -18.67 63.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 0.757 . . . . 0.0 109.99 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 95.87 5.28 59.89 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.434 1.084 . . . . 0.0 111.029 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 1.041 HG21 ' HB2' ' A' ' 50' ' ' ALA . 43.6 t -73.14 -46.57 50.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.444 0.732 . . . . 0.0 109.285 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.629 HD11 ' CE1' ' A' ' 81' ' ' TYR . 25.0 mt -100.11 177.72 5.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.292 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -123.88 135.63 53.84 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 0.0 109.307 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.42 ' NE ' ' HA ' ' A' ' 37' ' ' ASN . 17.2 ttp180 -122.67 150.78 42.23 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.522 1.139 . . . . 0.0 110.319 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.594 ' CB ' ' CD2' ' A' ' 36' ' ' HIS . 16.4 m -83.72 131.68 34.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 108.323 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . 0.456 ' CD ' HG12 ' A' ' 35' ' ' ILE . 0.1 OUTLIER -61.02 -14.71 25.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.112 . . . . 0.0 110.275 -179.977 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' ILE . . . . . 0.456 HG12 ' CD ' ' A' ' 34' ' ' ARG . 2.4 mm -101.73 -11.67 8.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 109.277 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' HIS . . . . . 0.594 ' CD2' ' CB ' ' A' ' 33' ' ' CYS . 0.4 OUTLIER -133.9 108.09 8.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.624 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' ASN . . . . . 0.439 HD22 ' N ' ' A' ' 37' ' ' ASN . 2.0 m-80 -95.88 -8.44 34.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 109.312 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 72.6 m-20 -108.18 24.86 12.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 179.938 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -120.54 152.13 23.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.508 1.13 . . . . 0.0 109.258 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' ILE . . . . . 0.599 ' CG2' ' CE2' ' A' ' 84' ' ' TYR . 0.9 OUTLIER -123.91 120.21 59.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.562 1.164 . . . . 0.0 109.3 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . 0.513 ' O ' HD22 ' A' ' 30' ' ' LEU . 0.5 OUTLIER -120.68 154.03 36.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 109.322 179.97 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 7.6 t70 -85.39 130.34 34.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.339 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 5.2 t -106.41 -53.44 2.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.992 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 101.38 36.49 3.81 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.479 1.112 . . . . 0.0 110.997 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 13.0 m-20 -101.38 177.42 4.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 0.768 . . . . 0.0 109.312 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 39.7 m-20 -48.98 104.87 0.07 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 109.299 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.828 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -76.36 -21.49 56.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.276 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 52.6 m -59.09 -38.85 80.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.45 1.094 . . . . 0.0 110.001 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 9.7 t -64.51 -43.24 94.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 110.011 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 1.041 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -61.06 -50.26 74.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.578 1.174 . . . . 0.0 109.3 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.828 ' CZ ' ' HB1' ' A' ' 47' ' ' ALA . 5.7 m-30 -53.69 -47.28 70.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 110.988 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 33.9 mttm -60.23 -49.29 78.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 1.129 . . . . 0.0 109.303 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 0.776 HD12 ' HA ' ' A' ' 24' ' ' LEU . 1.6 tm? -59.09 -28.19 66.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 109.245 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' GLY . . . . . 0.595 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -73.56 -44.45 32.87 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.511 1.132 . . . . 0.0 111.021 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -64.33 -33.69 76.43 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 0.766 . . . . 0.0 110.379 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 3.7 t80 -71.7 -52.2 19.01 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.441 1.088 . . . . 0.0 111.004 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.494 ' CD2' ' HA ' ' A' ' 20' ' ' ALA . 6.0 tp -61.17 -49.35 77.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.275 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 58' ' ' TYR . . . . . 0.595 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 9.2 m-85 -60.61 -49.23 78.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.452 1.095 . . . . 0.0 111.028 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 66.1 mm-40 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.275 179.994 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.675 HD12 ' O ' ' A' ' 70' ' ' LEU . 6.2 tp . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 6.3 m -62.71 -33.1 74.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 110.377 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 93.1 mt-10 -65.11 -51.28 62.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.294 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . 0.576 ' O ' HD13 ' A' ' 77' ' ' ILE . . . -63.14 -52.99 60.26 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.497 1.123 . . . . 0.0 109.303 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 74' ' ' ARG . . . . . 0.497 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 8.6 ptt180 -54.73 -32.2 59.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 110.275 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 70.9 m-20 -76.3 -30.05 57.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 109.267 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.42 -53.63 33.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.269 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . 0.785 ' CG2' HD21 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -70.88 -31.56 45.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.12 . . . . 0.0 109.321 179.956 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . 0.497 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 9.2 tppt? -67.04 -34.29 77.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 1.084 . . . . 0.0 109.291 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 79' ' ' ASP . . . . . 0.415 ' O ' ' N ' ' A' ' 83' ' ' SER . 1.3 t70 -75.55 -50.11 16.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.264 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -58.53 -48.97 79.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.125 . . . . 0.0 109.313 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 0.631 ' CD1' ' O ' ' A' ' 77' ' ' ILE . 3.4 m-85 -57.7 -49.46 76.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 0.0 111.01 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 14.9 tt0 -70.25 -24.0 62.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 110.301 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.415 ' N ' ' O ' ' A' ' 79' ' ' ASP . 47.7 t -72.37 -47.71 47.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.993 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 84' ' ' TYR . . . . . 0.637 ' O ' HD12 ' A' ' 87' ' ' ILE . 64.5 m-85 -95.65 -1.68 49.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 111.004 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 85' ' ' CYS . . . . . 0.455 ' N ' ' O ' ' A' ' 81' ' ' TYR . 0.1 OUTLIER -44.74 123.65 3.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.105 . . . . 0.0 108.339 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 106.38 -9.59 42.05 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.461 1.101 . . . . 0.0 111.03 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 87' ' ' ILE . . . . . 0.637 HD12 ' O ' ' A' ' 84' ' ' TYR . 4.5 mp -115.81 99.0 7.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.504 0.767 . . . . 0.0 109.31 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -110.76 -28.23 8.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.108 . . . . 0.0 109.309 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 3.1 p30 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.445 1.091 . . . . 0.0 109.326 179.984 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 10.6 mt-30 . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.229 -0.285 . . . . 0.0 110.229 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.408 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 3.9 tp10 -52.19 -39.93 60.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 110.284 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 5.5 tp-100 -58.96 -34.05 71.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.425 1.078 . . . . 0.0 110.307 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 5.0 t90 -62.23 -32.69 73.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.559 1.162 . . . . 0.0 108.015 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.58 ' O ' HD13 ' A' ' 57' ' ' LEU . . . -70.61 -46.87 62.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 109.297 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . 0.448 ' CE ' HD12 ' A' ' 40' ' ' ILE . 0.0 OUTLIER -60.25 -20.43 58.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 111.008 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -46.02 -72.77 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.326 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.722 ' HB ' HD12 ' A' ' 57' ' ' LEU . 87.3 m -68.57 -52.83 27.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.563 1.165 . . . . 0.0 110.422 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.958 HD12 ' HA3' ' A' ' 54' ' ' GLY . 0.8 OUTLIER -36.28 -62.97 0.42 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.451 1.094 . . . . 0.0 109.337 179.96 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' MET . . . . . 0.9 ' N ' HD23 ' A' ' 24' ' ' LEU . 1.6 ptm -70.15 -29.69 66.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 0.0 110.977 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.418 ' N ' ' O ' ' A' ' 23' ' ' THR . . . -65.07 -12.9 56.53 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.542 1.151 . . . . 0.0 110.959 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 93.6 p -63.93 -9.58 16.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 0.776 . . . . 0.0 110.009 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.06 12.75 45.1 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.508 1.13 . . . . 0.0 110.982 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.848 HG21 ' H ' ' A' ' 50' ' ' ALA . 2.1 t -73.53 -46.35 48.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.465 0.744 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.613 HD13 ' HE3' ' A' ' 25' ' ' MET . 6.1 mt -99.1 178.12 5.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -113.24 131.35 55.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.14 . . . . 0.0 109.326 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 34.7 mtm-85 -125.24 148.87 48.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 110.32 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.585 ' CB ' ' CE1' ' A' ' 36' ' ' HIS . 0.7 OUTLIER -90.13 137.95 31.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 108.305 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . 0.403 ' NE ' ' HA ' ' A' ' 34' ' ' ARG . 5.9 mmm180 -73.79 -3.56 29.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.098 . . . . 0.0 110.27 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 2.1 mt -99.29 -19.6 5.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.313 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' HIS . . . . . 0.585 ' CE1' ' CB ' ' A' ' 33' ' ' CYS . 2.4 p80 -156.01 117.16 3.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 0.0 109.619 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 20.6 t-20 -94.15 -8.53 39.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 109.24 -179.954 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 4.2 p30 -85.38 8.57 18.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 109.331 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.485 ' CG1' ' CD1' ' A' ' 41' ' ' LEU . 0.9 OUTLIER -117.55 145.51 23.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.439 1.087 . . . . 0.0 109.276 -179.976 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' ILE . . . . . 0.647 ' CG2' ' CE2' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -122.22 126.72 74.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.285 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . 0.485 ' CD1' ' CG1' ' A' ' 39' ' ' VAL . 3.8 mp -120.08 137.41 54.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 0.0 109.305 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . 0.461 ' N ' ' O ' ' A' ' 87' ' ' ILE . 0.5 OUTLIER -68.8 122.35 18.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.098 . . . . 0.0 109.31 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 4.4 t -95.47 -54.25 3.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.947 -179.919 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 99.54 29.33 7.07 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.51 1.131 . . . . 0.0 111.019 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 2.6 t-20 -100.31 176.0 5.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 0.754 . . . . 0.0 109.353 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . 0.704 ' O ' HG22 ' A' ' 29' ' ' VAL . 8.8 m-20 -56.17 107.95 0.42 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.528 ' O ' ' CD1' ' A' ' 51' ' ' TYR . . . -76.42 -11.01 59.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.277 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 26.4 t -52.43 -33.72 45.28 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 110.021 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . 0.466 ' HB3' ' CG2' ' A' ' 29' ' ' VAL . 0.6 OUTLIER -64.88 -48.74 73.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.981 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.848 ' H ' HG21 ' A' ' 29' ' ' VAL . . . -68.69 -29.21 67.61 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 109.279 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.528 ' CD1' ' O ' ' A' ' 47' ' ' ALA . 3.3 m-85 -67.49 -42.93 82.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.434 1.084 . . . . 0.0 110.964 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' LYS . . . . . 0.445 ' O ' HG22 ' A' ' 55' ' ' THR . 18.6 tttt -74.93 -49.8 18.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 109.33 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 0.779 HD12 ' HA ' ' A' ' 24' ' ' LEU . 2.4 tm? -67.19 -27.92 67.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.244 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' GLY . . . . . 0.958 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -72.02 -55.12 7.4 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.478 1.112 . . . . 0.0 111.014 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.644 ' HB ' HD13 ' A' ' 70' ' ' LEU . 9.8 t -58.15 -38.5 76.72 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 0.746 . . . . 0.0 110.412 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 56' ' ' TYR . . . . . 0.44 ' CE2' ' HG2' ' A' ' 52' ' ' LYS . 1.8 m-85 -67.69 -43.48 80.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.153 . . . . 0.0 111.016 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.828 ' O ' HD23 ' A' ' 57' ' ' LEU . 3.5 tt -73.46 -24.9 60.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.46 1.1 . . . . 0.0 109.31 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 58' ' ' TYR . . . . . 0.576 ' CD2' ' CB ' ' A' ' 73' ' ' ALA . 4.5 m-85 -85.81 -27.52 25.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.972 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 65.5 mm-40 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 110.326 -179.991 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.644 HD13 ' HB ' ' A' ' 55' ' ' THR . 4.3 tp . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 28.4 m -51.85 -31.83 29.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 110.42 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -60.63 -50.59 72.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.108 . . . . 0.0 110.314 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . 0.576 ' CB ' ' CD2' ' A' ' 58' ' ' TYR . . . -64.24 -51.57 63.0 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 109.314 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 74' ' ' ARG . . . . . 0.503 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 37.2 mtm180 -59.95 -29.02 68.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.543 1.152 . . . . 0.0 110.292 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 29.6 t70 -76.1 -33.1 59.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.261 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -65.92 -50.88 62.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 109.267 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . 0.639 HG21 HD11 ' A' ' 24' ' ' LEU . 2.5 pt -71.21 -40.86 74.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.238 -179.934 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . 0.503 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 51.1 tttt -56.48 -49.14 75.55 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 109.287 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 79' ' ' ASP . . . . . . . . . . . . . 74.1 m-20 -68.35 -33.6 74.58 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -60.93 -46.38 90.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 0.534 ' CZ ' ' CD2' ' A' ' 30' ' ' LEU . 2.8 m-85 -70.22 -39.11 75.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 111.025 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 26.2 mt-10 -66.49 -30.55 70.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 110.318 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 4.1 m -81.22 -47.53 13.28 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.981 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 84' ' ' TYR . . . . . 0.647 ' CE2' ' CG2' ' A' ' 40' ' ' ILE . 39.7 m-85 -93.61 16.7 13.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 111.005 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 85' ' ' CYS . . . . . 0.521 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -67.59 130.91 44.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.151 . . . . 0.0 108.297 179.978 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.86 -32.08 7.41 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.554 1.159 . . . . 0.0 110.984 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 87' ' ' ILE . . . . . 0.461 ' O ' ' N ' ' A' ' 42' ' ' ASP . 23.9 pt -95.93 100.7 11.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.498 0.763 . . . . 0.0 109.353 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 48.8 p30 -110.48 -21.36 12.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 10.4 t70 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.12 . . . . 0.0 109.274 179.997 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 40.4 tt0 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.313 -0.255 . . . . 0.0 110.313 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.418 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 74.7 mm-40 -70.62 -49.89 42.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 110.305 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 8.4 pt20 -61.18 -32.05 71.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 110.294 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' TRP . . . . . 0.428 ' CZ3' HD21 ' A' ' 57' ' ' LEU . 36.7 t90 -67.36 -32.86 74.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 108.004 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.699 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -64.11 -43.81 94.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 49.9 mtp -52.52 -19.32 2.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 111.019 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 20.7 tt0 -38.86 -78.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.142 . . . . 0.0 110.301 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.427 ' O ' ' C ' ' A' ' 24' ' ' LEU . 1.2 m -73.56 -53.9 9.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.454 179.943 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.871 HD11 HG21 ' A' ' 77' ' ' ILE . 2.5 tt -37.64 -62.9 0.5 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' MET . . . . . 0.565 ' N ' HD23 ' A' ' 24' ' ' LEU . 1.4 ptm -73.68 -29.22 62.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.098 . . . . 0.0 111.029 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -66.99 -8.25 48.16 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.463 1.102 . . . . 0.0 110.973 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . 0.964 ' HB2' HD13 ' A' ' 53' ' ' LEU . 2.6 t -63.1 -9.36 10.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 0.751 . . . . 0.0 110.031 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.51 6.56 56.42 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.516 1.135 . . . . 0.0 110.995 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.967 HG21 ' HB2' ' A' ' 50' ' ' ALA . 38.4 t -73.37 -46.04 50.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.531 0.783 . . . . 0.0 109.268 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.881 HD11 ' CE1' ' A' ' 81' ' ' TYR . 82.5 mt -104.85 178.48 4.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.302 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.849 ' HB3' ' HB2' ' A' ' 41' ' ' LEU . . . -122.99 130.69 53.13 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 13.2 ptt180 -125.69 131.05 52.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 110.316 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.572 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 4.1 t -90.15 135.13 33.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 108.258 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 11.8 ptp180 -58.02 -26.14 62.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.544 1.153 . . . . 0.0 110.306 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' ILE . . . . . 0.634 HG23 ' CE1' ' A' ' 36' ' ' HIS . 3.7 tt -88.22 -19.73 7.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 0.0 109.335 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' HIS . . . . . 0.634 ' CE1' HG23 ' A' ' 35' ' ' ILE . 3.3 m-70 -123.04 103.87 8.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 109.61 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 7.5 m-80 -96.01 -26.5 15.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.258 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 5.9 t70 -93.56 17.81 11.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.123 . . . . 0.0 109.306 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.401 ' CG2' ' HB3' ' A' ' 36' ' ' HIS . 72.3 t -120.09 136.03 58.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.279 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' ILE . . . . . 0.808 HG23 ' CD2' ' A' ' 84' ' ' TYR . 0.0 OUTLIER -126.09 125.07 67.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.461 1.1 . . . . 0.0 109.28 -179.967 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . 0.849 ' HB2' ' HB3' ' A' ' 31' ' ' ALA . 1.6 mt -108.81 143.44 37.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . 0.43 ' HA ' HD23 ' A' ' 30' ' ' LEU . 3.8 t0 -107.45 123.71 48.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.256 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 9.6 t -96.31 -33.62 11.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 110.006 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.48 29.81 5.83 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.474 1.109 . . . . 0.0 110.999 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 3.5 m-20 -82.92 176.25 9.43 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 0.747 . . . . 0.0 109.285 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 12.3 m-20 -50.59 103.29 0.05 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.82 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -76.49 -28.65 56.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 5.7 p -54.77 -43.9 73.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.436 1.085 . . . . 0.0 109.991 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.5 t -62.35 -50.45 71.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.02 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.967 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -54.96 -43.9 73.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.145 . . . . 0.0 109.316 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.82 ' CZ ' ' HB1' ' A' ' 47' ' ' ALA . 8.4 m-30 -57.99 -47.18 83.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.105 . . . . 0.0 110.969 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 13.5 tptm -59.46 -49.59 77.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 0.964 HD13 ' HB2' ' A' ' 27' ' ' SER . 1.0 OUTLIER -62.1 -32.87 73.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 0.0 109.283 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' GLY . . . . . 0.811 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -68.25 -46.05 66.76 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.523 1.139 . . . . 0.0 110.974 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.976 ' CG2' HD13 ' A' ' 70' ' ' LEU . 0.6 OUTLIER -63.66 -34.06 77.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 0.777 . . . . 0.0 110.407 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 4.1 m-30 -67.27 -51.37 53.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 111.007 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.428 HD21 ' CZ3' ' A' ' 19' ' ' TRP . 10.0 tt -64.17 -49.39 72.28 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 58' ' ' TYR . . . . . 0.712 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 9.2 m-85 -63.01 -29.39 70.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 110.965 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 46.7 mm-40 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 110.263 -179.971 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.976 HD13 ' CG2' ' A' ' 55' ' ' THR . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 1.5 m -51.99 -31.97 31.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.418 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 11.1 tp10 -60.25 -50.61 72.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 110.325 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . 0.712 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -67.37 -51.49 51.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 109.314 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 74' ' ' ARG . . . . . 0.497 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 22.0 ttm180 -57.95 -29.32 65.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.107 . . . . 0.0 110.335 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 42.2 m-20 -75.95 -38.37 57.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.286 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -59.73 -51.63 68.93 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.459 1.099 . . . . 0.0 109.296 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . 0.871 HG21 HD11 ' A' ' 24' ' ' LEU . 3.6 pt -70.18 -53.04 25.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.336 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . 0.497 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 0.1 OUTLIER -50.39 -34.48 24.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 109.304 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 79' ' ' ASP . . . . . 0.499 ' O ' ' CB ' ' A' ' 83' ' ' SER . 11.5 t0 -76.73 -35.72 57.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 109.287 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -65.33 -41.7 93.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.304 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 0.881 ' CE1' HD11 ' A' ' 30' ' ' LEU . 4.6 m-85 -72.21 -43.22 64.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 110.995 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 31.4 tt0 -74.23 -24.06 59.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.561 1.163 . . . . 0.0 110.322 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.499 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 18.3 t -75.94 -47.66 24.3 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.123 . . . . 0.0 109.975 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 84' ' ' TYR . . . . . 0.808 ' CD2' HG23 ' A' ' 40' ' ' ILE . 73.8 m-85 -100.45 7.68 44.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 111.016 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 85' ' ' CYS . . . . . 0.493 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -51.64 135.98 27.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.55 1.156 . . . . 0.0 108.29 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 102.86 0.07 48.64 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.485 1.116 . . . . 0.0 110.984 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 87' ' ' ILE . . . . . 0.462 ' CD1' ' HB3' ' A' ' 84' ' ' TYR . 0.4 OUTLIER -126.52 116.53 45.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.453 0.737 . . . . 0.0 109.305 -179.976 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -110.3 -0.94 17.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.551 1.157 . . . . 0.0 109.306 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 32.9 m-20 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.132 . . . . 0.0 109.32 179.996 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 6.0 tt0 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.303 -0.258 . . . . 0.0 110.303 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.509 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 8.1 pt-20 -71.03 -35.13 71.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.286 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 22.6 mt-30 -58.68 -52.27 66.41 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.109 . . . . 0.0 110.274 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 25.9 t90 -55.48 -33.25 63.52 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.509 ' HB3' ' O ' ' A' ' 17' ' ' GLU . . . -67.44 -43.4 81.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.271 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . 0.557 ' HE1' ' HB1' ' A' ' 80' ' ' ALA . 0.6 OUTLIER -50.57 -30.85 14.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 111.006 -179.946 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -39.8 -73.79 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.456 1.098 . . . . 0.0 110.298 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.85 HG21 HD22 ' A' ' 57' ' ' LEU . 5.1 t -72.11 -55.37 7.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 1.167 . . . . 0.0 110.409 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.648 ' HA ' HD11 ' A' ' 53' ' ' LEU . 7.8 tt -37.24 -66.48 0.24 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.522 1.139 . . . . 0.0 109.309 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' MET . . . . . 0.81 ' HB2' HD12 ' A' ' 30' ' ' LEU . 0.3 OUTLIER -73.53 -23.91 60.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.527 1.142 . . . . 0.0 110.98 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -67.32 -8.66 51.88 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.475 1.109 . . . . 0.0 110.988 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . 0.48 ' HB3' HD21 ' A' ' 53' ' ' LEU . 4.2 p -60.82 -13.13 13.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.559 0.799 . . . . 0.0 110.006 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 97.33 2.48 58.99 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.473 1.108 . . . . 0.0 111.02 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.453 ' HB ' ' HB2' ' A' ' 50' ' ' ALA . 3.9 t -73.28 -46.12 50.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.488 0.757 . . . . 0.0 109.29 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.917 HD11 ' CE1' ' A' ' 81' ' ' TYR . 90.9 mt -95.78 177.61 5.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 109.285 -179.953 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -130.52 137.26 49.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.27 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -124.95 148.23 48.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 110.323 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.694 ' CB ' ' CE1' ' A' ' 36' ' ' HIS . 0.1 OUTLIER -72.89 138.31 46.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.095 . . . . 0.0 108.261 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . 0.409 ' NH1' ' HB3' ' A' ' 34' ' ' ARG . 3.2 ptp180 -70.63 -6.0 33.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 110.353 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 13.7 mt -100.47 -16.49 7.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' HIS . . . . . 0.694 ' CE1' ' CB ' ' A' ' 33' ' ' CYS . 2.1 p80 -157.91 128.84 6.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 109.597 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 1.1 m120 -97.42 -8.17 30.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 109.344 179.94 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 68.9 m-20 -79.67 1.47 26.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 109.273 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.639 HG21 ' ND1' ' A' ' 36' ' ' HIS . 90.7 t -101.36 149.47 6.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.553 1.158 . . . . 0.0 109.252 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' ILE . . . . . 0.701 ' CG2' ' CE1' ' A' ' 84' ' ' TYR . 0.6 OUTLIER -125.84 128.75 72.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.095 . . . . 0.0 109.309 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 3.7 mt -129.51 162.58 27.83 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 0.0 109.276 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -97.28 136.53 37.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 109.262 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 3.9 t -107.0 -45.48 4.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 110.038 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 101.2 36.43 3.88 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.534 1.146 . . . . 0.0 111.022 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 2.3 m-80 -112.0 165.47 12.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.539 0.788 . . . . 0.0 109.314 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 8.0 t0 -50.22 99.66 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 109.279 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.905 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -71.19 -11.54 60.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.496 1.123 . . . . 0.0 109.287 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 1.5 m -56.93 -42.47 80.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 110.025 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 22.9 t -61.66 -54.63 40.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.989 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.453 ' HB2' ' HB ' ' A' ' 29' ' ' VAL . . . -53.51 -43.7 68.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.255 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.905 ' CZ ' ' HB1' ' A' ' 47' ' ' ALA . 8.5 m-30 -68.34 -27.98 66.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 111.02 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 26.9 ttmt -70.73 -50.47 35.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.113 . . . . 0.0 109.305 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 0.809 ' C ' HD12 ' A' ' 53' ' ' LEU . 0.3 OUTLIER -73.53 -28.29 61.8 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' GLY . . . . . 0.631 ' CA ' HD12 ' A' ' 24' ' ' LEU . . . -70.06 -52.11 20.17 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.489 1.118 . . . . 0.0 110.974 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.817 HG23 ' O ' ' A' ' 51' ' ' TYR . 43.3 p -63.76 -43.53 96.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 0.783 . . . . 0.0 110.397 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 20.3 t80 -58.8 -49.9 75.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 110.969 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.85 HD22 HG21 ' A' ' 23' ' ' THR . 1.2 tp -68.37 -35.16 77.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 0.0 109.277 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 58' ' ' TYR . . . . . 0.517 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 1.1 m-85 -63.49 -41.8 98.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 111.005 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 17.6 mm100 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 110.309 179.964 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.807 HD21 ' HB ' ' A' ' 55' ' ' THR . 0.8 OUTLIER . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 14.7 m -57.47 -33.76 68.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 110.403 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -59.45 -50.52 73.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 110.327 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -62.14 -45.37 93.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 0.0 109.312 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 74' ' ' ARG . . . . . . . . . . . . . 43.6 ttt180 -53.69 -43.68 69.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 110.282 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 75' ' ' ASP . . . . . 0.49 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 11.8 t70 -75.87 -31.44 59.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -59.42 -51.29 70.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.33 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . 0.62 ' CD1' HD11 ' A' ' 24' ' ' LEU . 4.1 mt -72.13 -52.86 22.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 109.281 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 5.0 tppt? -53.59 -29.04 35.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 79' ' ' ASP . . . . . 0.49 ' CB ' ' O ' ' A' ' 75' ' ' ASP . 4.0 t70 -73.56 -48.96 28.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 80' ' ' ALA . . . . . 0.557 ' HB1' ' HE1' ' A' ' 21' ' ' MET . . . -58.59 -45.16 89.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 109.313 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 0.917 ' CE1' HD11 ' A' ' 30' ' ' LEU . 6.1 m-85 -60.97 -47.93 84.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 110.999 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 23.4 tp10 -70.66 -24.44 62.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 110.259 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 33.4 t -67.95 -47.74 67.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.03 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 84' ' ' TYR . . . . . 0.701 ' CE1' ' CG2' ' A' ' 40' ' ' ILE . 73.6 m-85 -98.01 -3.84 37.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 111.041 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 85' ' ' CYS . . . . . 0.462 ' N ' ' O ' ' A' ' 81' ' ' TYR . 1.3 t -48.76 142.22 6.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.128 . . . . 0.0 108.297 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 100.92 2.95 55.06 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.487 1.117 . . . . 0.0 110.985 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 87' ' ' ILE . . . . . 0.559 HD11 ' HB3' ' A' ' 84' ' ' TYR . 1.2 pt -126.51 114.2 36.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.526 0.78 . . . . 0.0 109.339 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -97.36 -14.0 21.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 40.4 m-20 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 109.293 -179.977 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . 0.411 ' CD ' ' N ' ' A' ' 16' ' ' GLN . 10.6 mp0 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.303 -0.258 . . . . 0.0 110.303 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.821 ' OE1' ' HB1' ' A' ' 76' ' ' ALA . 0.0 OUTLIER -57.36 -48.63 78.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.567 1.167 . . . . 0.0 110.311 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 12.0 tt0 -56.1 -31.51 63.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 0.0 110.295 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 8.9 t90 -70.61 -47.57 59.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 0.0 108.033 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -56.84 -29.58 62.97 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.118 . . . . 0.0 109.342 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . 0.437 ' CE ' HD12 ' A' ' 40' ' ' ILE . 1.2 ttm -55.56 -18.83 8.29 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 1.109 . . . . 0.0 110.989 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.421 ' C ' ' O ' ' A' ' 21' ' ' MET . 1.4 pt20 -37.59 -63.82 0.43 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 110.328 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.497 ' HB ' HD13 ' A' ' 57' ' ' LEU . 1.9 m -78.19 -59.03 2.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 110.392 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.788 HD12 ' CA ' ' A' ' 54' ' ' GLY . 7.9 tt -34.45 -65.19 0.21 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 109.335 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' MET . . . . . 0.681 ' HE2' ' HB2' ' A' ' 30' ' ' LEU . 6.8 ttm -73.58 -32.65 64.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 110.968 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -55.87 -16.5 12.65 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.485 1.115 . . . . 0.0 110.948 -179.943 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 30.6 t -62.6 -12.58 23.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 0.744 . . . . 0.0 110.036 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 89.54 21.08 41.87 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.496 1.123 . . . . 0.0 110.994 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.798 HG21 ' N ' ' A' ' 50' ' ' ALA . 16.2 t -73.25 -46.15 51.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.475 0.75 . . . . 0.0 109.269 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.697 HD11 ' CE1' ' A' ' 81' ' ' TYR . 17.2 mt -99.21 178.19 4.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 109.292 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -112.01 137.94 49.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -125.15 131.14 53.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 110.3 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.541 ' CB ' ' CE1' ' A' ' 36' ' ' HIS . 0.7 OUTLIER -66.14 127.35 31.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 108.303 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . 0.653 ' HD2' HD12 ' A' ' 35' ' ' ILE . 0.0 OUTLIER -60.93 -16.05 37.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 110.3 179.985 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' ILE . . . . . 0.653 HD12 ' HD2' ' A' ' 34' ' ' ARG . 3.0 mp -86.26 -19.45 8.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 109.34 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' HIS . . . . . 0.541 ' CE1' ' CB ' ' A' ' 33' ' ' CYS . 2.7 p80 -159.54 116.77 2.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.658 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 1.6 p-10 -93.26 -8.27 42.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 27.1 m-20 -81.23 3.36 24.11 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.467 1.105 . . . . 0.0 109.283 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.408 HG23 ' HB2' ' A' ' 36' ' ' HIS . 21.1 t -109.63 155.69 10.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 109.256 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' ILE . . . . . 0.666 HG23 ' CG ' ' A' ' 84' ' ' TYR . 0.5 OUTLIER -124.72 115.28 43.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.29 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 11.7 mt -113.79 140.0 48.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.266 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . 0.431 ' N ' ' O ' ' A' ' 87' ' ' ILE . 0.1 OUTLIER -59.33 127.37 31.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 -179.976 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' SER . . . . . 0.447 ' H ' HD23 ' A' ' 30' ' ' LEU . 13.5 t -92.07 -52.83 4.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 110.021 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 101.94 -4.05 52.56 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.572 1.17 . . . . 0.0 111.026 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 6.8 m120 -81.9 167.14 19.27 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.527 0.781 . . . . 0.0 109.289 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 54.9 m-20 -51.78 108.89 0.31 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 109.256 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.559 ' CB ' ' CZ ' ' A' ' 51' ' ' TYR . . . -75.96 -12.32 60.12 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' SER . . . . . 0.498 ' HA ' ' CD2' ' A' ' 51' ' ' TYR . 27.8 p -53.18 -31.72 44.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.135 . . . . 0.0 110.013 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.26 -46.14 81.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.438 1.086 . . . . 0.0 110.021 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.798 ' N ' HG21 ' A' ' 29' ' ' VAL . . . -64.57 -33.04 74.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.535 1.147 . . . . 0.0 109.342 179.935 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.559 ' CZ ' ' CB ' ' A' ' 47' ' ' ALA . 6.2 m-30 -71.69 -44.6 63.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 111.017 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 22.5 mtmm -64.92 -50.85 64.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.133 . . . . 0.0 109.324 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 0.472 HD11 HG22 ' A' ' 23' ' ' THR . 2.6 tm? -72.25 -30.01 64.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.1 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' GLY . . . . . 0.788 ' CA ' HD12 ' A' ' 24' ' ' LEU . . . -65.34 -48.73 66.22 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.458 1.098 . . . . 0.0 111.022 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 1.0 HG23 HD21 ' A' ' 70' ' ' LEU . 1.2 m -68.94 -37.35 78.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 0.778 . . . . 0.0 110.414 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 89.5 t80 -58.61 -46.29 87.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.142 . . . . 0.0 110.994 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.663 ' C ' HD23 ' A' ' 57' ' ' LEU . 3.2 tt -76.0 -49.4 17.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 1.1 . . . . 0.0 109.36 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 58' ' ' TYR . . . . . 0.608 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 3.2 m-85 -51.12 -38.92 54.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 0.0 111.036 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 16.6 tt0 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 110.298 179.982 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 1.0 HD21 HG23 ' A' ' 55' ' ' THR . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.259 -0.645 . . . . 0.0 109.259 . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 3.7 m -52.0 -35.3 46.18 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.532 1.145 . . . . 0.0 110.411 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 13.1 tm-20 -59.83 -49.07 79.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.296 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -60.2 -51.05 71.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.292 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 74' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.27 -36.38 63.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 110.286 -179.941 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 75' ' ' ASP . . . . . 0.451 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 9.5 t70 -74.58 -30.67 61.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.543 1.152 . . . . 0.0 109.322 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.821 ' HB1' ' OE1' ' A' ' 17' ' ' GLU . . . -67.44 -39.51 85.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . 0.667 HG12 HD11 ' A' ' 24' ' ' LEU . 7.1 mt -78.5 -42.29 25.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.313 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . 0.484 ' O ' ' CG ' ' A' ' 82' ' ' GLU . 0.5 OUTLIER -68.19 -28.36 67.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.122 . . . . 0.0 109.27 -179.969 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 79' ' ' ASP . . . . . 0.491 ' O ' ' CB ' ' A' ' 83' ' ' SER . 6.8 t70 -75.99 -50.66 14.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 80' ' ' ALA . . . . . 0.405 ' HB1' ' CE ' ' A' ' 21' ' ' MET . . . -62.42 -39.9 94.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.092 . . . . 0.0 109.285 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 0.697 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.6 m-85 -70.81 -52.26 21.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 111.031 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . 0.484 ' CG ' ' O ' ' A' ' 78' ' ' LYS . 10.4 mm-40 -66.63 -23.69 66.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 110.317 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.491 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 16.4 t -78.19 -47.65 17.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.545 1.153 . . . . 0.0 110.033 179.93 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 84' ' ' TYR . . . . . 0.666 ' CG ' HG23 ' A' ' 40' ' ' ILE . 28.2 m-85 -94.19 5.63 51.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 111.0 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 85' ' ' CYS . . . . . 0.512 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.1 OUTLIER -70.29 142.24 52.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.521 1.138 . . . . 0.0 108.259 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 108.2 -12.76 37.12 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.542 1.151 . . . . 0.0 111.001 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 87' ' ' ILE . . . . . 0.489 ' CD1' ' O ' ' A' ' 84' ' ' TYR . 0.1 OUTLIER -126.52 102.29 9.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.506 0.768 . . . . 0.0 109.341 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 14.2 p30 -98.42 -20.9 16.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 25.0 p30 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.989 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 14.2 tt0 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.263 -0.273 . . . . 0.0 110.263 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 41.3 mt-10 -51.23 -34.85 34.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.439 1.087 . . . . 0.0 110.34 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.4 mp0 -63.91 -31.35 72.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.141 . . . . 0.0 110.314 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 16.8 t90 -53.98 -32.9 55.46 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.469 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -60.81 -49.34 77.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 109.301 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . 0.747 ' HE1' ' SD ' ' A' ' 25' ' ' MET . 33.3 mtp -50.34 -24.94 3.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 111.032 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 5.6 tp-100 -39.03 -77.52 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 0.0 110.307 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -61.58 -45.5 93.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 110.376 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.568 ' CD1' ' CA ' ' A' ' 54' ' ' GLY . 0.4 OUTLIER -40.67 -73.84 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.435 1.084 . . . . 0.0 109.278 -179.989 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' MET . . . . . 0.747 ' SD ' ' HE1' ' A' ' 21' ' ' MET . 13.6 mtp -56.14 -33.46 65.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 110.996 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -66.23 -16.95 65.41 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.546 1.154 . . . . 0.0 111.04 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . 0.925 ' CB ' HD13 ' A' ' 53' ' ' LEU . 1.1 p -65.46 -21.52 66.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.552 0.795 . . . . 0.0 110.007 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 96.98 15.48 39.03 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.494 1.121 . . . . 0.0 110.969 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.961 HG11 ' HB2' ' A' ' 50' ' ' ALA . 28.1 t -73.72 -47.31 44.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.506 0.768 . . . . 0.0 109.291 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.526 ' CD1' ' CZ ' ' A' ' 81' ' ' TYR . 13.2 mt -106.83 177.89 4.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -116.57 139.86 50.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.464 1.103 . . . . 0.0 109.239 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 7.3 mtp180 -124.72 155.57 39.06 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.463 1.102 . . . . 0.0 110.298 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.473 ' CB ' ' CE1' ' A' ' 36' ' ' HIS . 1.2 m -65.99 138.59 57.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 108.243 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 13.2 ptp180 -71.4 -5.33 31.9 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.441 1.088 . . . . 0.0 110.283 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 10.6 mt -105.69 -18.81 6.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.12 . . . . 0.0 109.351 179.937 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' HIS . . . . . 0.473 ' CE1' ' CB ' ' A' ' 33' ' ' CYS . 1.0 OUTLIER -152.37 126.37 9.09 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.494 1.121 . . . . 0.0 109.608 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -97.76 -7.78 29.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 16.6 t70 -79.46 1.42 25.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.562 1.164 . . . . 0.0 109.29 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.419 HG11 ' HB2' ' A' ' 33' ' ' CYS . 2.4 p -104.86 155.6 6.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 0.0 109.316 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' ILE . . . . . 0.638 HG21 ' CE2' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -123.29 130.31 74.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.105 . . . . 0.0 109.317 -179.988 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . 0.505 HD23 ' O ' ' A' ' 40' ' ' ILE . 0.6 OUTLIER -136.96 141.6 42.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 109.269 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . 0.459 ' HA ' ' CD2' ' A' ' 30' ' ' LEU . 8.9 m-20 -59.44 131.16 50.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.125 . . . . 0.0 109.344 179.942 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 48.1 t -96.56 -27.22 14.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.14 . . . . 0.0 110.007 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 88.25 21.07 46.65 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.536 1.148 . . . . 0.0 110.996 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 12.4 t-20 -113.82 163.69 14.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 0.774 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 16.2 m-20 -55.3 115.84 2.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.3 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.613 ' HB1' ' CE1' ' A' ' 51' ' ' TYR . . . -71.97 -17.49 62.06 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 109.331 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' SER . . . . . 0.536 ' HA ' ' CD2' ' A' ' 51' ' ' TYR . 39.0 m -52.89 -32.59 45.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 0.0 109.994 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.8 m -62.29 -55.06 31.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.465 1.103 . . . . 0.0 109.971 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.961 ' HB2' HG11 ' A' ' 29' ' ' VAL . . . -58.39 -41.4 84.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.289 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 1.015 ' O ' HG23 ' A' ' 55' ' ' THR . 9.2 m-30 -55.02 -43.43 73.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.128 . . . . 0.0 111.013 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.88 -44.26 81.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.457 1.098 . . . . 0.0 109.315 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 0.934 HD12 ' HA ' ' A' ' 50' ' ' ALA . 1.5 mt -62.81 -32.49 73.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.266 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' GLY . . . . . 0.6 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -76.09 -41.81 26.06 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.536 1.147 . . . . 0.0 110.99 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 1.015 HG23 ' O ' ' A' ' 51' ' ' TYR . 41.7 p -61.52 -36.33 80.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 0.79 . . . . 0.0 110.45 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 56' ' ' TYR . . . . . 0.43 ' CD1' ' N ' ' A' ' 57' ' ' LEU . 1.8 t80 -73.71 -52.33 13.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 0.0 110.959 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.885 ' O ' HD22 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -57.69 -49.52 76.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.547 1.154 . . . . 0.0 109.335 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 58' ' ' TYR . . . . . 0.805 ' N ' HD13 ' A' ' 57' ' ' LEU . 9.7 m-85 -60.91 -52.15 66.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 110.992 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 110.266 -179.957 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.584 HD12 ' NH2' ' A' ' 74' ' ' ARG . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 19.1 m -52.69 -33.06 45.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.439 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 20.0 mm-40 -72.98 -31.21 64.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 110.345 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . 0.621 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -69.22 -51.45 37.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 109.335 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 74' ' ' ARG . . . . . 0.584 ' NH2' HD12 ' A' ' 70' ' ' LEU . 5.3 ptp180 -66.48 -32.68 74.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 110.275 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 75' ' ' ASP . . . . . 0.453 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 23.2 t70 -75.94 -31.45 59.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.149 . . . . 0.0 109.278 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -68.01 -45.21 74.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . 0.535 ' CG2' HD21 ' A' ' 24' ' ' LEU . 10.7 mt -74.25 -39.58 49.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.279 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . 0.443 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 15.7 tptm -70.48 -28.97 65.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.563 1.164 . . . . 0.0 109.317 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 79' ' ' ASP . . . . . 0.492 ' O ' ' CB ' ' A' ' 83' ' ' SER . 5.7 m-20 -70.9 -50.8 31.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 109.281 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -64.19 -49.7 70.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.343 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 0.526 ' CZ ' ' CD1' ' A' ' 30' ' ' LEU . 4.7 m-85 -60.01 -45.77 91.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.973 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . 0.443 ' CB ' ' O ' ' A' ' 78' ' ' LYS . 8.8 tp10 -74.76 -24.09 58.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.321 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.492 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 12.6 t -78.48 -24.79 45.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 109.986 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 84' ' ' TYR . . . . . 0.638 ' CE2' HG21 ' A' ' 40' ' ' ILE . 35.9 m-85 -112.61 -6.3 13.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 0.0 111.01 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 85' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 81' ' ' TYR . 21.5 p -48.08 140.57 6.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 108.292 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 101.41 -23.88 33.63 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.468 1.105 . . . . 0.0 110.974 179.95 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 87' ' ' ILE . . . . . 0.46 ' CD1' ' O ' ' A' ' 84' ' ' TYR . 4.5 mp -89.86 133.45 31.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.52 0.776 . . . . 0.0 109.303 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -116.14 -38.87 3.51 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.133 . . . . 0.0 109.302 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 179.994 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 23.9 mm100 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.289 -0.263 . . . . 0.0 110.289 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.45 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 3.0 mp0 -51.38 -52.04 49.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.096 . . . . 0.0 110.328 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 62.2 tt0 -56.2 -37.17 69.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 110.322 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 10.2 t90 -62.4 -34.02 75.91 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.122 . . . . 0.0 108.023 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.45 ' HB3' ' O ' ' A' ' 17' ' ' GLU . . . -68.11 -48.51 65.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 0.0 109.255 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . 0.468 ' O ' ' CG ' ' A' ' 25' ' ' MET . 73.0 mtp -51.0 -34.59 29.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.976 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.414 ' O ' ' N ' ' A' ' 26' ' ' GLY . 15.0 mm100 -38.23 -83.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 110.303 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.478 ' O ' ' C ' ' A' ' 24' ' ' LEU . 96.8 m -61.75 -55.14 33.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.141 . . . . 0.0 110.379 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.882 ' O ' HD21 ' A' ' 53' ' ' LEU . 9.1 tt -33.82 -71.31 0.06 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.442 1.089 . . . . 0.0 109.281 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' MET . . . . . 0.578 ' HB2' HD12 ' A' ' 30' ' ' LEU . 1.3 ppp? -73.03 -19.58 61.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 110.986 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.428 ' N ' ' HG3' ' A' ' 25' ' ' MET . . . -71.62 -8.44 67.33 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.488 1.118 . . . . 0.0 111.017 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . 0.828 ' HB2' HD13 ' A' ' 53' ' ' LEU . 8.2 t -62.98 -9.25 9.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.424 0.72 . . . . 0.0 109.952 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.45 10.31 51.09 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.476 1.11 . . . . 0.0 111.002 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.965 HG11 ' HB2' ' A' ' 50' ' ' ALA . 63.2 t -73.42 -45.98 50.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.509 0.77 . . . . 0.0 109.298 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.867 HD11 ' CE1' ' A' ' 81' ' ' TYR . 69.9 mt -98.8 177.87 5.15 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.256 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -123.4 130.55 52.87 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.439 1.087 . . . . 0.0 109.307 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 16.6 ptt-85 -126.45 154.57 43.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.152 . . . . 0.0 110.314 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.665 ' SG ' HG22 ' A' ' 35' ' ' ILE . 12.8 t -90.11 138.6 31.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.143 . . . . 0.0 108.311 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 37.1 mmm-85 -57.89 -25.53 60.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 110.297 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' ILE . . . . . 0.962 HG23 ' CE1' ' A' ' 36' ' ' HIS . 0.0 OUTLIER -94.14 -16.78 7.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.311 -179.996 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' HIS . . . . . 0.962 ' CE1' HG23 ' A' ' 35' ' ' ILE . 7.2 m-70 -119.46 104.25 10.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 109.593 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 1.3 p-10 -98.0 -14.6 20.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.125 . . . . 0.0 109.306 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 4.2 t70 -98.8 -15.09 19.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.316 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.548 HG12 ' CD1' ' A' ' 41' ' ' LEU . 55.7 t -83.51 140.65 15.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.566 1.166 . . . . 0.0 109.3 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' ILE . . . . . 0.838 HG23 ' CD2' ' A' ' 84' ' ' TYR . 0.4 OUTLIER -126.07 123.24 63.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.505 1.128 . . . . 0.0 109.291 179.991 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . 0.656 HD23 HG22 ' A' ' 87' ' ' ILE . 5.4 mp -118.08 156.0 29.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 22.5 t0 -87.48 120.9 29.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 4.8 t -95.0 -25.63 16.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.994 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 88.51 -6.09 83.97 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.552 1.157 . . . . 0.0 111.025 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 8.4 t-20 -54.32 171.97 0.1 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.514 0.773 . . . . 0.0 109.306 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -54.68 110.4 0.64 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.266 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.688 ' HB1' ' CE2' ' A' ' 51' ' ' TYR . . . -71.95 -27.04 62.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.325 179.958 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 47.9 t -58.97 -35.61 73.45 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.485 1.115 . . . . 0.0 110.005 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 19.0 t -67.08 -46.08 75.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.144 . . . . 0.0 110.059 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.965 ' HB2' HG11 ' A' ' 29' ' ' VAL . . . -57.09 -45.02 83.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.48 1.112 . . . . 0.0 109.331 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.814 ' O ' HG23 ' A' ' 55' ' ' THR . 9.2 m-85 -75.2 -25.97 58.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 111.034 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 52' ' ' LYS . . . . . 0.589 ' O ' ' CD1' ' A' ' 56' ' ' TYR . 35.9 ttmt -65.12 -51.13 63.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 0.882 HD21 ' O ' ' A' ' 24' ' ' LEU . 0.2 OUTLIER -72.64 -39.59 67.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.296 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' GLY . . . . . 0.609 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -57.53 -51.79 55.71 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.51 1.131 . . . . 0.0 111.011 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.814 HG23 ' O ' ' A' ' 51' ' ' TYR . 71.6 p -68.24 -33.4 74.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.557 0.798 . . . . 0.0 110.402 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 56' ' ' TYR . . . . . 0.589 ' CD1' ' O ' ' A' ' 52' ' ' LYS . 3.4 m-30 -60.5 -47.37 86.44 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 111.034 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 7.6 tt -76.93 -50.17 13.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 179.942 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 58' ' ' TYR . . . . . 0.609 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 3.9 m-85 -49.34 -54.96 14.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.135 . . . . 0.0 111.025 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 2.5 pt20 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.123 . . . . 0.0 110.293 -179.996 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.558 HD12 ' HB3' ' A' ' 73' ' ' ALA . 8.3 tp . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 9.1 m -51.89 -34.98 43.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.15 . . . . 0.0 110.389 179.95 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . 0.614 ' O ' ' HB2' ' A' ' 76' ' ' ALA . 9.3 tp10 -75.01 -29.47 60.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.292 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . 0.558 ' HB3' HD12 ' A' ' 70' ' ' LEU . . . -69.44 -51.61 34.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 74' ' ' ARG . . . . . 0.49 ' O ' ' CG ' ' A' ' 78' ' ' LYS . 36.1 mtm-85 -65.98 -37.35 85.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 110.3 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 13.6 m-20 -74.72 -30.57 61.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.341 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.614 ' HB2' ' O ' ' A' ' 72' ' ' GLU . . . -66.51 -45.92 77.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.289 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . 0.686 ' CG2' ' CE1' ' A' ' 81' ' ' TYR . 3.3 mt -76.49 -35.96 27.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . 0.49 ' CG ' ' O ' ' A' ' 74' ' ' ARG . 11.0 mmmt -71.02 -28.78 64.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.15 . . . . 0.0 109.336 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 79' ' ' ASP . . . . . 0.494 ' O ' ' CB ' ' A' ' 83' ' ' SER . 45.8 m-20 -74.45 -49.57 21.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 109.337 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -63.45 -49.11 74.96 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.479 1.112 . . . . 0.0 109.298 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 0.867 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.3 m-85 -57.9 -54.05 51.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 110.977 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . 0.407 ' HA ' ' CB ' ' A' ' 85' ' ' CYS . 1.1 pp20? -69.09 -25.07 64.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.329 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.494 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 4.7 t -63.33 -47.5 81.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 109.985 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 84' ' ' TYR . . . . . 0.838 ' CD2' HG23 ' A' ' 40' ' ' ILE . 73.7 m-85 -98.36 -9.69 24.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 111.012 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 85' ' ' CYS . . . . . 0.436 ' N ' ' O ' ' A' ' 81' ' ' TYR . 7.2 t -43.36 142.0 1.2 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 108.288 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 102.53 4.03 49.75 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.488 1.117 . . . . 0.0 111.012 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 87' ' ' ILE . . . . . 0.656 HG22 HD23 ' A' ' 41' ' ' LEU . 22.2 mt -126.12 107.81 18.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.499 0.764 . . . . 0.0 109.293 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 17.2 t70 -102.35 -3.27 27.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . 0.416 ' N ' HD23 ' A' ' 41' ' ' LEU . 29.9 t0 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 15.7 mm-40 . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.345 -0.243 . . . . 0.0 110.345 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 26.1 pt-20 -51.18 -35.15 34.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 110.324 179.932 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -65.76 -31.99 73.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.448 1.092 . . . . 0.0 110.288 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 44.6 t90 -55.12 -39.77 69.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 107.993 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.424 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -72.82 -39.26 66.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.268 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . 0.595 ' HE1' ' SD ' ' A' ' 25' ' ' MET . 6.1 mtp -55.93 -16.91 5.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 111.017 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 25.4 mt-30 -47.98 -92.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 110.328 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.458 ' O ' ' N ' ' A' ' 27' ' ' SER . 85.9 m -49.14 -44.96 43.06 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 110.39 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 1.094 HD21 HG23 ' A' ' 77' ' ' ILE . 0.4 OUTLIER -40.88 -67.67 0.23 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 109.321 -179.989 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' MET . . . . . 0.595 ' SD ' ' HE1' ' A' ' 21' ' ' MET . 0.2 OUTLIER -58.2 -30.48 66.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.973 179.967 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -77.71 -8.9 87.18 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.465 1.103 . . . . 0.0 111.02 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . 0.696 ' OG ' HD13 ' A' ' 53' ' ' LEU . 20.2 m -63.83 -26.07 68.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.435 0.726 . . . . 0.0 109.974 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 95.8 7.71 58.63 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.457 1.098 . . . . 0.0 111.02 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.68 HG11 ' HB2' ' A' ' 50' ' ' ALA . 3.6 t -73.32 -46.25 50.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.497 0.763 . . . . 0.0 109.286 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.666 HD22 ' O ' ' A' ' 41' ' ' LEU . 12.1 mt -94.44 177.75 5.84 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 109.3 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.536 ' HB3' ' HB2' ' A' ' 41' ' ' LEU . . . -107.13 130.73 54.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.705 ' H ' ' NE ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -125.45 152.64 44.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.133 . . . . 0.0 110.303 179.982 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.429 ' HB3' HG22 ' A' ' 35' ' ' ILE . 1.2 m -90.14 136.79 32.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.47 1.106 . . . . 0.0 108.344 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 4.1 tpt180 -75.29 -1.16 22.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 110.264 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' ILE . . . . . 0.813 HG23 ' ND1' ' A' ' 36' ' ' HIS . 0.0 OUTLIER -103.21 -22.56 4.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 179.96 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' HIS . . . . . 0.813 ' ND1' HG23 ' A' ' 35' ' ' ILE . 0.7 OUTLIER -162.34 112.24 1.49 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.109 . . . . 0.0 109.572 -179.98 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -78.13 -5.1 50.59 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.481 1.113 . . . . 0.0 109.306 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -77.89 1.84 19.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 109.277 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.421 ' CG1' ' HB2' ' A' ' 33' ' ' CYS . 0.3 OUTLIER -108.58 126.53 65.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.446 1.091 . . . . 0.0 109.32 -179.999 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' ILE . . . . . 0.744 HD13 ' CD2' ' A' ' 84' ' ' TYR . 0.4 OUTLIER -113.97 128.4 70.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.286 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . 0.666 ' O ' HD22 ' A' ' 30' ' ' LEU . 4.9 mt -124.74 145.64 49.6 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . 0.455 ' HA ' ' CD2' ' A' ' 30' ' ' LEU . 26.1 t0 -87.79 116.64 26.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 0.0 109.297 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 22.8 t -84.05 -29.18 27.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 110.016 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 94.36 -5.33 70.9 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.483 1.115 . . . . 0.0 110.997 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 6.8 m-20 -66.75 165.02 15.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 0.769 . . . . 0.0 109.297 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 45.6 m-20 -52.17 103.0 0.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.14 . . . . 0.0 109.321 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.631 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -71.07 -16.08 62.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 109.278 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' SER . . . . . 0.55 ' HA ' ' CD2' ' A' ' 51' ' ' TYR . 65.2 p -52.91 -31.91 42.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 110.006 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -62.9 -54.41 39.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.556 1.16 . . . . 0.0 110.022 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.68 ' HB2' HG11 ' A' ' 29' ' ' VAL . . . -56.72 -38.26 72.1 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.631 ' CZ ' ' HB1' ' A' ' 47' ' ' ALA . 6.0 m-30 -64.49 -47.09 80.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 0.0 111.026 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 52' ' ' LYS . . . . . 0.516 ' O ' HG22 ' A' ' 55' ' ' THR . 21.5 mmtt -58.93 -51.41 70.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 109.302 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 0.696 HD13 ' OG ' ' A' ' 27' ' ' SER . 3.3 pp -65.59 -29.26 69.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.452 1.095 . . . . 0.0 109.25 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' GLY . . . . . 0.626 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -66.45 -50.18 51.46 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.522 1.139 . . . . 0.0 111.019 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.516 HG22 ' O ' ' A' ' 52' ' ' LYS . 3.2 t -65.69 -34.21 77.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.49 0.759 . . . . 0.0 110.414 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 24.2 t80 -62.05 -52.05 65.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 0.0 110.996 179.952 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 1.8 tp -69.27 -49.22 58.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 58' ' ' TYR . . . . . 0.796 ' CE2' HD11 ' A' ' 77' ' ' ILE . 2.4 m-85 -44.22 -51.45 8.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.141 . . . . 0.0 110.985 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 12.6 tm0? . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 0.0 110.309 179.98 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.734 HD13 ' O ' ' A' ' 70' ' ' LEU . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 35.8 m -65.65 -38.44 89.36 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 0.0 110.391 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 23.2 mt-10 -57.81 -50.83 71.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 110.294 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -60.28 -51.65 68.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 74' ' ' ARG . . . . . 0.496 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 31.1 ttp85 -54.41 -32.49 57.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 110.285 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 75' ' ' ASP . . . . . 0.44 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 0.0 OUTLIER -75.98 -31.32 58.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.332 -179.996 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.55 -50.57 62.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . 1.094 HG23 HD21 ' A' ' 24' ' ' LEU . 1.2 mm -72.33 -37.07 57.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.107 . . . . 0.0 109.326 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . 0.496 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 9.4 tppt? -70.83 -28.71 64.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 79' ' ' ASP . . . . . 0.44 ' CB ' ' O ' ' A' ' 75' ' ' ASP . 2.9 t70 -72.07 -48.71 42.18 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.32 179.942 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -65.2 -51.35 61.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 109.278 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 0.64 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.4 m-85 -59.46 -36.84 76.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.99 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . 0.45 ' CB ' ' O ' ' A' ' 78' ' ' LYS . 50.5 tt0 -72.98 -38.71 66.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.331 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 39.4 t -60.81 -41.32 95.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.998 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 84' ' ' TYR . . . . . 0.744 ' CD2' HD13 ' A' ' 40' ' ' ILE . 55.8 m-85 -94.73 -11.4 29.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.143 . . . . 0.0 110.933 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 85' ' ' CYS . . . . . 0.438 ' N ' ' O ' ' A' ' 81' ' ' TYR . 1.4 t -49.38 142.44 7.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 108.317 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.89 4.07 34.01 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.482 1.114 . . . . 0.0 111.025 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 10.2 mt -120.1 110.76 29.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.547 0.792 . . . . 0.0 109.3 -179.931 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -86.65 -55.06 4.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.318 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.247 -179.958 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 15.8 tm0? . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.414 ' HG2' ' N ' ' A' ' 18' ' ' GLN . 0.9 OUTLIER -51.45 -33.47 31.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 110.33 179.937 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . 0.414 ' N ' ' HG2' ' A' ' 17' ' ' GLU . 26.6 tt0 -68.37 -31.58 71.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 110.289 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' TRP . . . . . 0.459 ' CE2' ' OE1' ' A' ' 22' ' ' GLN . 55.0 t90 -66.99 -33.05 74.72 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.638 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -59.09 -35.32 73.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.128 . . . . 0.0 109.268 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 11.3 mmm -50.9 -25.27 4.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 111.0 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.459 ' OE1' ' CE2' ' A' ' 19' ' ' TRP . 43.4 mt-30 -38.96 -78.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 110.278 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.436 ' O ' ' C ' ' A' ' 24' ' ' LEU . 2.7 m -69.89 -58.81 3.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 110.406 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.871 HD11 HG21 ' A' ' 77' ' ' ILE . 3.3 tt -37.36 -65.29 0.32 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' MET . . . . . 0.592 ' N ' HD23 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -72.71 -22.31 60.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 111.012 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -73.57 -8.08 75.46 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.496 1.123 . . . . 0.0 111.009 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . 0.627 ' OG ' HG23 ' A' ' 29' ' ' VAL . 1.6 p -62.45 -11.3 15.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 0.755 . . . . 0.0 109.977 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 97.78 6.47 57.16 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.499 1.125 . . . . 0.0 111.002 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.929 HG21 ' HB2' ' A' ' 50' ' ' ALA . 25.6 t -73.32 -46.31 50.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.562 0.801 . . . . 0.0 109.326 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.761 HD11 ' HE1' ' A' ' 81' ' ' TYR . 93.0 mt -100.3 178.05 4.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.133 . . . . 0.0 109.26 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.688 ' HB3' ' HB2' ' A' ' 41' ' ' LEU . . . -126.99 131.17 51.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.328 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 7.8 ptp85 -125.22 153.3 43.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.291 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.452 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 2.0 t -83.45 137.42 33.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 108.306 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 10.1 mmt85 -63.75 -12.03 31.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 110.293 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' ILE . . . . . 0.476 HG12 ' CE1' ' A' ' 36' ' ' HIS . 0.2 OUTLIER -105.93 -17.22 7.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.316 -180.0 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' HIS . . . . . 0.476 ' CE1' HG12 ' A' ' 35' ' ' ILE . 4.5 m-70 -125.32 114.82 19.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 109.598 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 2.6 m120 -97.76 -8.45 28.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 109.3 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -100.73 -3.68 29.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.328 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.471 ' CG1' ' HB2' ' A' ' 36' ' ' HIS . 0.5 OUTLIER -92.01 139.13 18.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 109.286 179.985 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' ILE . . . . . 0.727 ' CG1' HD13 ' A' ' 30' ' ' LEU . 0.0 OUTLIER -125.69 130.8 72.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.333 179.948 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . 0.688 ' HB2' ' HB3' ' A' ' 31' ' ' ALA . 4.5 mt -125.03 163.09 23.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 39.0 t70 -95.14 129.55 42.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.299 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' SER . . . . . 0.418 ' CB ' ' O ' ' A' ' 29' ' ' VAL . 1.4 t -92.9 -50.89 5.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.121 . . . . 0.0 110.029 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.62 36.46 3.51 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.497 1.123 . . . . 0.0 110.998 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 9.7 m120 -120.84 170.75 9.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 0.787 . . . . 0.0 109.285 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 11.8 p-10 -48.85 100.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.296 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.65 -15.83 59.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 39.8 t -52.12 -38.29 56.94 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 109.99 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 49.3 p -68.18 -29.89 68.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 110.023 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.929 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -72.34 -43.15 64.5 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.624 ' CD1' HD11 ' A' ' 77' ' ' ILE . 24.4 m-85 -62.31 -47.48 84.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 110.977 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.11 -50.04 69.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 0.487 ' O ' ' CD2' ' A' ' 53' ' ' LEU . 0.0 OUTLIER -58.16 -38.47 76.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' GLY . . . . . 0.866 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -69.33 -41.12 79.6 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.461 1.101 . . . . 0.0 110.95 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.477 HG23 ' NE2' ' A' ' 59' ' ' GLN . 2.9 m -56.78 -48.07 78.73 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.509 0.77 . . . . 0.0 110.396 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -72.55 -31.54 65.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.977 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.67 ' O ' HD22 ' A' ' 57' ' ' LEU . 0.6 OUTLIER -76.1 -24.66 55.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 58' ' ' TYR . . . . . 0.961 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 5.2 m-85 -91.3 -33.22 15.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.95 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . 0.477 ' NE2' HG23 ' A' ' 55' ' ' THR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.162 . . . . 0.0 110.288 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.815 HD12 ' O ' ' A' ' 70' ' ' LEU . 1.4 tp . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 5.4 t -52.06 -33.52 39.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 110.364 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 18.4 tp10 -66.36 -44.85 82.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 110.322 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . 0.961 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -64.6 -51.65 61.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.329 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 74' ' ' ARG . . . . . 0.407 ' O ' HG12 ' A' ' 77' ' ' ILE . 2.0 tmm_? -54.92 -37.72 66.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.148 . . . . 0.0 110.335 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 75' ' ' ASP . . . . . 0.465 ' HA ' ' CG ' ' A' ' 78' ' ' LYS . 10.6 t70 -76.68 -30.36 56.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 0.0 109.264 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.407 ' HB3' ' O ' ' A' ' 73' ' ' ALA . . . -59.69 -52.73 64.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 0.0 109.289 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . 0.871 HG21 HD11 ' A' ' 24' ' ' LEU . 0.7 OUTLIER -67.7 -52.85 36.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 -179.955 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . 0.465 ' CG ' ' HA ' ' A' ' 75' ' ' ASP . 0.0 OUTLIER -54.94 -28.1 48.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 0.0 109.329 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 79' ' ' ASP . . . . . 0.487 ' O ' ' CB ' ' A' ' 83' ' ' SER . 18.6 m-20 -73.92 -44.54 54.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.135 . . . . 0.0 109.299 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -66.29 -39.8 89.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.128 . . . . 0.0 109.268 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 0.761 ' HE1' HD11 ' A' ' 30' ' ' LEU . 3.3 m-85 -65.89 -48.03 72.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.11 . . . . 0.0 111.003 -180.0 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 57.1 mm-40 -75.46 -24.07 56.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 110.324 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.487 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 5.6 m -70.67 -47.76 58.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 110.015 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 84' ' ' TYR . . . . . 0.725 ' CE2' HG23 ' A' ' 40' ' ' ILE . 77.8 m-85 -104.09 4.77 34.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 111.004 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 85' ' ' CYS . . . . . 0.474 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -45.0 122.61 3.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 108.305 179.989 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 103.37 2.96 47.68 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.514 1.134 . . . . 0.0 110.98 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 50.3 mt -112.19 113.42 44.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.518 0.775 . . . . 0.0 109.309 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 26.4 t0 -116.05 -7.53 11.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.442 1.089 . . . . 0.0 109.333 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.258 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 11.8 tt0 . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 110.294 -0.261 . . . . 0.0 110.294 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 10.5 tp10 -53.16 -45.34 68.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.127 . . . . 0.0 110.293 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . 0.407 ' HG2' ' N ' ' A' ' 19' ' ' TRP . 3.5 pt20 -62.16 -33.38 74.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 110.307 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' TRP . . . . . 0.49 ' CD1' ' NE2' ' A' ' 22' ' ' GLN . 80.8 t90 -65.17 -32.74 74.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 108.027 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.609 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -70.48 -49.15 51.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 109.285 179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 26.2 mmm -50.86 -20.96 1.46 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.557 1.16 . . . . 0.0 110.982 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.49 ' NE2' ' CD1' ' A' ' 19' ' ' TRP . 25.8 mt-30 -44.09 -76.81 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.568 1.168 . . . . 0.0 110.289 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.661 HG22 HD11 ' A' ' 53' ' ' LEU . 5.1 m -66.32 -57.21 7.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 110.409 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.899 HD11 HG21 ' A' ' 77' ' ' ILE . 3.0 tt -36.35 -67.62 0.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' MET . . . . . 0.765 ' N ' HD23 ' A' ' 24' ' ' LEU . 1.0 OUTLIER -73.13 -22.94 60.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 0.0 111.012 179.954 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.433 ' N ' ' O ' ' A' ' 22' ' ' GLN . . . -71.0 -8.45 64.52 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.514 1.134 . . . . 0.0 111.036 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . 0.456 ' OG ' HG23 ' A' ' 29' ' ' VAL . 1.0 OUTLIER -63.54 -8.71 10.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 0.751 . . . . 0.0 110.004 179.985 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.56 7.71 55.43 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.506 1.129 . . . . 0.0 110.993 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.782 HG21 ' HB2' ' A' ' 50' ' ' ALA . 8.2 t -73.48 -47.06 46.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.516 0.774 . . . . 0.0 109.28 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.969 HD13 HG21 ' A' ' 40' ' ' ILE . 17.5 mt -102.41 177.92 4.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.103 . . . . 0.0 109.331 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.854 ' HB3' ' HB2' ' A' ' 41' ' ' LEU . . . -125.08 130.7 52.78 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.453 ' NE ' ' HA ' ' A' ' 32' ' ' ARG . 1.7 mmp_? -98.7 130.35 45.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 0.0 110.31 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.552 ' SG ' HD11 ' A' ' 41' ' ' LEU . 7.7 m -90.49 124.0 34.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 108.301 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 10.9 ptp85 -74.34 -1.73 22.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 110.311 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' ILE . . . . . 0.537 HG22 ' ND1' ' A' ' 36' ' ' HIS . 3.6 mp -105.61 -19.51 6.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' HIS . . . . . 0.537 ' ND1' HG22 ' A' ' 35' ' ' ILE . 0.0 OUTLIER -157.74 138.27 12.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 0.0 109.616 179.958 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -97.85 -11.67 22.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.105 . . . . 0.0 109.27 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.4 p30 -93.52 11.03 30.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.302 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.449 ' O ' ' NH2' ' A' ' 32' ' ' ARG . 1.4 t -124.61 116.6 47.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 109.312 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' ILE . . . . . 1.04 HD12 ' CE2' ' A' ' 84' ' ' TYR . 20.4 mt -113.38 141.62 28.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . 0.854 ' HB2' ' HB3' ' A' ' 31' ' ' ALA . 1.8 mt -114.75 143.97 44.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 34.5 t0 -86.05 115.78 23.85 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.503 1.127 . . . . 0.0 109.283 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 46.7 m -65.05 -44.44 89.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.987 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.31 21.79 10.41 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.482 1.114 . . . . 0.0 111.023 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 6.0 m-80 -110.04 170.97 7.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 0.77 . . . . 0.0 109.279 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -51.24 111.62 0.6 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.3 -21.61 56.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.244 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 13.2 t -52.69 -35.52 55.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.133 . . . . 0.0 110.039 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 7.7 t -58.2 -48.27 80.87 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 109.994 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.782 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -64.51 -39.9 94.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 109.261 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.633 ' O ' HG23 ' A' ' 55' ' ' THR . 11.2 m-85 -59.6 -47.26 86.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.969 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 74.7 tttt -60.06 -49.78 76.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.329 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 0.661 HD11 HG22 ' A' ' 23' ' ' THR . 1.6 tm? -65.26 -28.34 69.28 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 109.299 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' GLY . . . . . 0.839 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -69.0 -50.75 32.54 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.471 1.107 . . . . 0.0 110.969 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.819 HG22 HD11 ' A' ' 70' ' ' LEU . 69.3 p -63.61 -34.05 76.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.571 0.806 . . . . 0.0 110.366 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 77.3 t80 -65.01 -52.04 58.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.44 1.087 . . . . 0.0 111.056 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 2.9 tp -65.52 -49.31 69.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 58' ' ' TYR . . . . . 0.954 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 9.7 m-85 -63.19 -28.17 69.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.143 . . . . 0.0 110.958 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 2.2 tp60 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 110.298 179.967 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.819 HD11 HG22 ' A' ' 55' ' ' THR . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.346 -0.613 . . . . 0.0 109.346 . . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -52.25 -31.9 34.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 110.403 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . 0.518 ' O ' ' HB2' ' A' ' 76' ' ' ALA . 21.2 tt0 -67.93 -38.02 82.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 110.271 -179.946 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . 0.954 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -73.14 -51.88 16.25 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.529 1.143 . . . . 0.0 109.329 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 74' ' ' ARG . . . . . 0.438 ' CG ' ' N ' ' A' ' 75' ' ' ASP . 5.3 ptp180 -59.83 -38.18 81.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.248 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 75' ' ' ASP . . . . . 0.438 ' N ' ' CG ' ' A' ' 74' ' ' ARG . 3.3 m-20 -76.13 -29.4 57.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.31 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.518 ' HB2' ' O ' ' A' ' 72' ' ' GLU . . . -61.47 -51.75 67.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . 0.899 HG21 HD11 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -71.19 -35.16 57.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.128 . . . . 0.0 109.313 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . 0.467 ' CD ' ' O ' ' A' ' 78' ' ' LYS . 0.0 OUTLIER -68.86 -28.52 66.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.354 179.957 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 79' ' ' ASP . . . . . 0.431 ' N ' ' O ' ' A' ' 75' ' ' ASP . 6.6 t70 -74.89 -51.29 14.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 80' ' ' ALA . . . . . 0.58 ' O ' ' CD2' ' A' ' 84' ' ' TYR . . . -61.65 -46.3 90.35 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 0.656 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.6 m-85 -61.79 -41.43 97.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.15 . . . . 0.0 111.018 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 33.3 tt0 -71.75 -24.37 61.76 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.317 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 29.3 t -78.0 -47.53 18.25 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 109.997 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 84' ' ' TYR . . . . . 1.04 ' CE2' HD12 ' A' ' 40' ' ' ILE . 22.6 m-85 -95.6 5.25 51.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 110.988 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 85' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -52.21 141.7 18.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.475 1.109 . . . . 0.0 108.315 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 89.02 -10.35 73.25 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.47 1.106 . . . . 0.0 110.996 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 7.1 mt -106.8 112.78 41.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.471 0.748 . . . . 0.0 109.295 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -121.15 -0.92 9.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 0.0 109.341 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 34.0 m-20 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.138 . . . . 0.0 109.278 -179.992 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.349 -0.241 . . . . 0.0 110.349 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 20.1 pt-20 -63.27 -32.96 74.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 110.308 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 15.0 mm100 -56.34 -37.62 70.24 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.493 1.12 . . . . 0.0 110.293 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 19.8 t90 -67.47 -47.3 70.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 108.014 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 1.065 ' HB1' HD11 ' A' ' 57' ' ' LEU . . . -61.88 -31.17 71.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 87.7 mtp -70.18 -12.25 61.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 110.991 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.434 ' O ' ' N ' ' A' ' 26' ' ' GLY . 0.6 OUTLIER -51.37 -74.17 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 0.0 110.302 -179.993 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.65 ' OG1' HD11 ' A' ' 53' ' ' LEU . 2.4 t -58.28 -56.16 25.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 110.358 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.858 ' HA ' HD12 ' A' ' 53' ' ' LEU . 0.8 OUTLIER -37.24 -61.8 0.55 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 0.0 109.317 -180.0 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' MET . . . . . 0.813 ' HB2' HD12 ' A' ' 30' ' ' LEU . 1.1 ptm -72.71 -23.72 60.9 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.493 1.121 . . . . 0.0 110.96 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 23' ' ' THR . . . -71.88 -9.64 71.06 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.484 1.115 . . . . 0.0 111.03 179.949 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 31.0 t -62.98 -10.65 14.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 0.785 . . . . 0.0 110.009 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 97.78 4.68 57.85 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.486 1.116 . . . . 0.0 110.965 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.439 HG21 ' N ' ' A' ' 50' ' ' ALA . 43.2 t -73.66 -46.35 48.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.563 0.802 . . . . 0.0 109.322 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 1.013 HD11 ' CE1' ' A' ' 81' ' ' TYR . 83.3 mt -98.57 177.89 5.18 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 109.313 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -126.04 134.1 51.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.137 . . . . 0.0 109.282 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.409 ' HG2' ' N ' ' A' ' 33' ' ' CYS . 0.1 OUTLIER -121.63 138.32 54.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.093 . . . . 0.0 110.325 179.998 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.517 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 1.7 t -80.87 138.32 36.18 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.146 . . . . 0.0 108.272 -179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 18.8 ptp180 -66.35 -10.16 40.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 110.283 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' ILE . . . . . 0.428 ' C ' ' ND1' ' A' ' 36' ' ' HIS . 50.9 mt -100.81 -8.24 9.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.564 1.165 . . . . 0.0 109.295 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' HIS . . . . . 0.517 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 0.2 OUTLIER -148.31 113.12 5.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.535 1.147 . . . . 0.0 109.594 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 5.6 t30 -97.56 -8.54 28.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.309 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 7.8 m-20 -99.68 -2.91 34.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.331 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.461 ' CG1' ' HB2' ' A' ' 36' ' ' HIS . 0.4 OUTLIER -95.97 144.56 9.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.284 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' ILE . . . . . 0.948 HG23 ' CD2' ' A' ' 84' ' ' TYR . 0.0 OUTLIER -126.04 123.62 64.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 179.923 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . 0.411 HD22 ' HA ' ' A' ' 89' ' ' ASP . 2.5 mp -113.74 136.5 52.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.148 . . . . 0.0 109.322 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . 0.458 ' CB ' ' HA ' ' A' ' 85' ' ' CYS . 3.3 t70 -80.44 111.3 16.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.307 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 2.2 t -83.19 -39.5 20.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.43 1.081 . . . . 0.0 109.987 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.5 21.76 10.29 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.434 1.084 . . . . 0.0 111.023 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . 0.418 ' O ' ' N ' ' A' ' 47' ' ' ALA . 3.4 m120 -85.78 178.36 7.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 0.745 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 27.8 m-20 -50.45 94.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.295 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.682 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -64.66 -22.93 67.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 109.302 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 38.3 t -66.72 -32.13 73.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.117 . . . . 0.0 110.049 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.1 m -65.78 -44.67 85.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.569 1.168 . . . . 0.0 110.029 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.507 ' CB ' ' OH ' ' A' ' 81' ' ' TYR . . . -66.31 -50.36 63.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.14 . . . . 0.0 109.294 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.682 ' CZ ' ' HB1' ' A' ' 47' ' ' ALA . 17.6 m-30 -52.17 -47.0 65.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.559 1.162 . . . . 0.0 111.044 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 52' ' ' LYS . . . . . 0.529 ' O ' HG22 ' A' ' 55' ' ' THR . 0.5 OUTLIER -60.72 -47.57 85.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.319 179.99 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 0.858 HD12 ' HA ' ' A' ' 24' ' ' LEU . 2.0 tm? -63.28 -28.46 70.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.113 . . . . 0.0 109.326 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 54' ' ' GLY . . . . . 0.853 ' CA ' HD12 ' A' ' 24' ' ' LEU . . . -66.05 -55.34 19.57 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.525 1.14 . . . . 0.0 110.992 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.882 ' HB ' HD11 ' A' ' 70' ' ' LEU . 1.7 t -58.03 -42.62 85.72 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 0.772 . . . . 0.0 110.356 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 88.8 t80 -62.61 -42.34 99.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.564 1.165 . . . . 0.0 111.008 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 1.065 HD11 ' HB1' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -76.16 -24.99 54.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.433 1.083 . . . . 0.0 109.267 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 58' ' ' TYR . . . . . 0.72 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 8.3 m-85 -80.8 -29.29 36.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 111.03 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 5.9 tp-100 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.16 . . . . 0.0 110.29 -179.97 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.882 HD11 ' HB ' ' A' ' 55' ' ' THR . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 2.5 m -52.05 -33.22 37.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.097 . . . . 0.0 110.429 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 25.8 mt-10 -60.75 -50.66 72.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 110.305 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . 0.72 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -59.71 -52.23 66.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.567 1.167 . . . . 0.0 109.339 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 74' ' ' ARG . . . . . . . . . . . . . 49.8 mtp180 -52.82 -34.6 54.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.126 . . . . 0.0 110.272 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 75' ' ' ASP . . . . . 0.501 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 40.4 t0 -75.63 -29.93 59.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 109.352 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.436 ' C ' HD13 ' A' ' 77' ' ' ILE . . . -65.03 -41.43 95.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.319 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . 0.83 HD13 ' N ' ' A' ' 77' ' ' ILE . 0.7 OUTLIER -76.65 -47.66 28.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 5.3 ttmm -63.25 -28.31 69.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.301 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 79' ' ' ASP . . . . . 0.501 ' CB ' ' O ' ' A' ' 75' ' ' ASP . 5.8 t70 -74.13 -48.7 27.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.14 . . . . 0.0 109.304 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -60.33 -44.31 95.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 109.336 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 1.013 ' CE1' HD11 ' A' ' 30' ' ' LEU . 4.8 m-85 -62.79 -44.57 95.83 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.498 1.124 . . . . 0.0 110.998 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 11.4 tm-20 -74.67 -23.79 58.7 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.47 1.106 . . . . 0.0 110.277 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.42 ' N ' ' O ' ' A' ' 79' ' ' ASP . 54.1 p -80.64 -33.11 35.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 110.017 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 84' ' ' TYR . . . . . 0.948 ' CD2' HG23 ' A' ' 40' ' ' ILE . 33.7 m-85 -109.38 5.54 23.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 111.028 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 85' ' ' CYS . . . . . 0.523 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -66.03 141.39 58.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 108.313 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.82 -18.28 34.67 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.483 1.115 . . . . 0.0 110.98 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -126.59 120.25 55.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.497 0.763 . . . . 0.0 109.285 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -113.71 -14.14 12.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 0.0 109.308 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . 0.411 ' HA ' HD22 ' A' ' 41' ' ' LEU . 26.1 p30 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.284 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 18.9 mt-30 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 15.0 mm-40 -71.1 -47.81 55.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.246 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 4.8 pt20 -61.8 -30.98 71.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 110.272 -179.93 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 20.3 t90 -66.46 -38.35 87.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 108.016 179.944 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -62.85 -28.06 69.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.303 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . 0.7 ' HG3' HD22 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -58.46 -14.13 7.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 0.0 110.988 -179.993 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.444 ' O ' ' N ' ' A' ' 26' ' ' GLY . 16.4 tt0 -38.81 -83.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 110.277 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.578 HG22 HD11 ' A' ' 53' ' ' LEU . 73.3 m -59.9 -56.21 24.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 0.0 110.434 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.9 HD23 ' N ' ' A' ' 25' ' ' MET . 2.3 tt -31.94 -70.05 0.07 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' MET . . . . . 0.9 ' N ' HD23 ' A' ' 24' ' ' LEU . 3.0 ppp? -73.85 -22.99 59.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 0.0 111.006 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.444 ' N ' ' O ' ' A' ' 22' ' ' GLN . . . -67.01 -8.76 51.2 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.495 1.122 . . . . 0.0 111.048 179.943 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 95.0 p -62.78 -10.31 12.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 0.761 . . . . 0.0 109.978 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.17 14.26 39.63 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.52 1.137 . . . . 0.0 111.001 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.773 HG21 ' H ' ' A' ' 50' ' ' ALA . 2.7 t -73.63 -46.65 47.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.527 0.781 . . . . 0.0 109.265 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.762 HD22 HG23 ' A' ' 40' ' ' ILE . 19.1 mt -96.1 177.83 5.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.31 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.725 ' HB3' ' HB2' ' A' ' 41' ' ' LEU . . . -121.8 130.95 53.79 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.531 1.144 . . . . 0.0 109.36 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.434 ' NH1' ' HB2' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -125.68 142.6 51.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 110.329 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.499 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 26.6 t -70.28 138.6 51.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.123 . . . . 0.0 108.305 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . 0.549 ' HG2' HD12 ' A' ' 35' ' ' ILE . 28.0 ptt85 -57.31 -16.67 9.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 110.27 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' ILE . . . . . 0.549 HD12 ' HG2' ' A' ' 34' ' ' ARG . 4.6 mp -103.23 -18.33 6.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 109.306 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' HIS . . . . . 0.499 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 2.5 m-70 -128.86 113.36 15.17 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 109.647 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' ASN . . . . . 0.494 ' H ' ' ND2' ' A' ' 37' ' ' ASN . 1.3 p30 -96.36 -8.48 32.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 82.3 m-20 -99.31 10.04 42.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.286 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.646 HG12 HD13 ' A' ' 41' ' ' LEU . 3.5 t -98.53 150.22 5.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.452 1.095 . . . . 0.0 109.322 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' ILE . . . . . 0.762 HG23 HD22 ' A' ' 30' ' ' LEU . 38.3 mt -126.0 127.75 71.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . 0.725 ' HB2' ' HB3' ' A' ' 31' ' ' ALA . 9.9 mp -126.11 136.37 52.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . 0.447 ' OD1' ' N ' ' A' ' 87' ' ' ILE . 0.8 OUTLIER -78.66 115.82 18.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.286 -179.964 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 11.2 t -97.17 -38.78 9.58 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 109.971 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 95.56 28.59 9.48 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.456 1.098 . . . . 0.0 110.987 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 15.6 p30 -99.09 170.46 8.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 0.766 . . . . 0.0 109.286 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 3.5 t70 -53.18 103.73 0.08 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.159 . . . . 0.0 109.31 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.46 -18.74 58.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 0.0 109.301 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 5.6 t -56.36 -31.81 64.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.555 1.159 . . . . 0.0 110.004 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 31.8 m -60.69 -51.14 70.65 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.106 . . . . 0.0 109.98 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.773 ' H ' HG21 ' A' ' 29' ' ' VAL . . . -64.82 -38.18 90.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.258 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.9 ' O ' HG23 ' A' ' 55' ' ' THR . 19.7 m-85 -66.65 -34.04 76.99 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.558 1.161 . . . . 0.0 110.993 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.41 -50.28 53.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 109.268 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 0.578 HD11 HG22 ' A' ' 23' ' ' THR . 2.3 tm? -71.04 -27.92 64.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 109.303 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 54' ' ' GLY . . . . . 0.814 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -70.22 -50.38 27.99 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.443 1.089 . . . . 0.0 110.987 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.9 HG23 ' O ' ' A' ' 51' ' ' TYR . 57.5 p -62.99 -43.16 99.55 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 0.76 . . . . 0.0 110.387 179.937 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 37.3 t80 -62.58 -42.11 99.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 0.0 111.009 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 2.3 tp -76.37 -28.03 56.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 109.331 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 58' ' ' TYR . . . . . 0.883 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 3.1 m-85 -79.64 -27.38 40.92 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 110.976 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 7.6 tt0 . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.106 . . . . 0.0 110.314 -179.989 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.868 HD11 HG22 ' A' ' 55' ' ' THR . 3.7 tp . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 18.4 m -52.24 -32.57 37.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.587 1.18 . . . . 0.0 110.399 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 12.2 tp10 -60.45 -45.13 94.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 0.0 110.308 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . 0.883 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -66.59 -51.28 58.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.578 1.174 . . . . 0.0 109.323 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 74' ' ' ARG . . . . . . . . . . . . . 51.5 ttp85 -55.45 -36.67 66.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 110.274 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 75' ' ' ASP . . . . . 0.466 ' HA ' ' CD ' ' A' ' 78' ' ' LYS . 20.1 t70 -76.0 -30.62 58.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 109.318 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -64.94 -43.37 92.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 179.962 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . 0.774 HG12 HD11 ' A' ' 24' ' ' LEU . 3.3 mt -72.59 -49.23 42.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.142 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . 0.466 ' CD ' ' HA ' ' A' ' 75' ' ' ASP . 0.0 OUTLIER -62.2 -28.94 70.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.968 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 79' ' ' ASP . . . . . 0.424 ' CB ' ' O ' ' A' ' 75' ' ' ASP . 13.3 m-20 -69.13 -51.21 40.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -65.71 -33.63 76.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.448 1.093 . . . . 0.0 109.304 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 0.733 ' CE1' HG22 ' A' ' 77' ' ' ILE . 3.5 m-30 -65.21 -53.23 47.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 111.019 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 34.5 tt0 -69.02 -32.79 72.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 110.299 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 4.2 t -60.08 -47.61 85.16 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.998 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 84' ' ' TYR . . . . . 0.567 ' CD2' ' HB ' ' A' ' 40' ' ' ILE . 30.5 m-85 -92.76 -11.69 33.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 110.983 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 85' ' ' CYS . . . . . 0.453 ' N ' ' O ' ' A' ' 81' ' ' TYR . 7.4 t -47.58 142.14 4.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 108.33 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 104.4 -1.23 43.14 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.457 1.098 . . . . 0.0 110.968 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 87' ' ' ILE . . . . . 0.517 HD11 ' O ' ' A' ' 40' ' ' ILE . 1.3 pt -126.65 101.86 8.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.573 0.808 . . . . 0.0 109.262 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 9.4 p-10 -99.07 -10.1 23.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 40.7 t0 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 179.986 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 35.9 mt-30 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.253 -0.277 . . . . 0.0 110.253 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.676 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 8.6 mm-40 -55.62 -40.76 72.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 110.309 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 6.6 tp60 -57.19 -43.53 82.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.481 1.113 . . . . 0.0 110.316 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 7.3 t90 -54.2 -32.37 55.45 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.961 -1.125 . . . . 0.0 107.961 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.676 ' HB3' ' O ' ' A' ' 17' ' ' GLU . . . -57.63 -36.38 71.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.118 . . . . 0.0 109.294 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . 0.703 ' HG3' HD22 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -61.11 -12.5 12.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.491 1.119 . . . . 0.0 110.984 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 30.6 tt0 -45.64 -73.02 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 110.329 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 1.048 HG22 HD11 ' A' ' 53' ' ' LEU . 91.7 m -71.26 -53.02 15.77 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.098 . . . . 0.0 110.387 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.944 HD12 ' HA3' ' A' ' 54' ' ' GLY . 1.6 tt -36.93 -59.78 0.67 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 109.277 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' MET . . . . . 0.726 ' N ' HD23 ' A' ' 24' ' ' LEU . 2.7 ptm -72.52 -31.34 65.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 110.973 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -66.67 -8.9 49.64 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.513 1.133 . . . . 0.0 110.957 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -66.62 -6.5 15.6 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.557 0.798 . . . . 0.0 109.951 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.38 6.1 56.73 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.487 1.117 . . . . 0.0 110.999 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.635 HG21 ' N ' ' A' ' 50' ' ' ALA . 79.7 t -73.42 -46.41 49.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.476 0.751 . . . . 0.0 109.312 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 1.001 HD11 ' CE1' ' A' ' 81' ' ' TYR . 83.6 mt -103.78 178.6 4.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 109.256 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -129.76 137.69 50.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.14 . . . . 0.0 109.317 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 5.2 ptm180 -125.13 142.24 51.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 110.3 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.592 ' SG ' HG22 ' A' ' 35' ' ' ILE . 8.3 t -70.34 138.54 51.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 108.334 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 13.8 ptt-85 -55.56 -18.26 7.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.128 . . . . 0.0 110.329 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' ILE . . . . . 0.975 HG23 ' CE1' ' A' ' 36' ' ' HIS . 0.0 OUTLIER -103.57 -19.58 6.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.528 1.143 . . . . 0.0 109.308 179.983 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' HIS . . . . . 0.975 ' CE1' HG23 ' A' ' 35' ' ' ILE . 4.9 m-70 -118.47 104.33 10.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.634 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 6.4 m-20 -97.7 -21.59 16.92 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -89.97 -13.56 35.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.424 ' HB ' ' CB ' ' A' ' 36' ' ' HIS . 11.6 t -86.34 155.57 3.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 109.319 179.95 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' ILE . . . . . 0.816 HG23 ' CD2' ' A' ' 84' ' ' TYR . 0.0 OUTLIER -124.78 138.53 53.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 179.988 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . 0.553 ' N ' HD13 ' A' ' 40' ' ' ILE . 1.5 mt -129.57 136.69 50.11 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.525 1.141 . . . . 0.0 109.268 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . 0.42 ' O ' ' CB ' ' A' ' 88' ' ' ASP . 10.6 t70 -77.36 126.17 30.49 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 109.326 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 1.7 t -102.0 -36.3 8.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.562 1.164 . . . . 0.0 109.973 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 92.8 30.72 9.27 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.499 1.124 . . . . 0.0 110.973 179.951 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 31.0 m120 -99.91 172.79 7.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 0.768 . . . . 0.0 109.298 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -56.29 110.54 0.78 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 109.288 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.499 ' HB1' ' CE1' ' A' ' 51' ' ' TYR . . . -73.64 -11.32 60.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.106 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 1.4 m -53.37 -31.8 46.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.125 . . . . 0.0 110.022 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . 0.451 ' HB2' HG22 ' A' ' 29' ' ' VAL . 0.7 OUTLIER -67.56 -46.68 71.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.971 179.997 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.652 ' HB1' HD21 ' A' ' 24' ' ' LEU . . . -69.79 -29.14 66.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 109.319 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.499 ' CE1' ' HB1' ' A' ' 47' ' ' ALA . 8.6 m-30 -71.86 -47.4 53.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 111.031 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 52' ' ' LYS . . . . . 0.425 ' O ' HG22 ' A' ' 55' ' ' THR . 43.2 tttm -69.55 -49.81 50.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.428 1.08 . . . . 0.0 109.31 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 1.048 HD11 HG22 ' A' ' 23' ' ' THR . 0.0 OUTLIER -67.15 -38.89 86.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 179.972 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 54' ' ' GLY . . . . . 0.944 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -60.36 -51.37 59.18 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.481 1.113 . . . . 0.0 110.992 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.48 ' HB ' HD13 ' A' ' 70' ' ' LEU . 1.5 t -65.77 -33.86 76.83 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 0.751 . . . . 0.0 110.392 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 11.0 t80 -59.24 -52.09 67.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.437 1.086 . . . . 0.0 110.978 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.494 HD12 ' HA ' ' A' ' 57' ' ' LEU . 10.1 tp -71.63 -49.26 41.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.343 179.95 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 58' ' ' TYR . . . . . 0.597 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 3.7 m-85 -51.76 -32.36 30.56 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.997 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 9.1 tm0? . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 110.335 179.967 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.644 HD12 ' O ' ' A' ' 70' ' ' LEU . 4.6 tp . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 2.1 t -51.82 -35.39 44.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.146 . . . . 0.0 110.434 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 13.9 tt0 -62.36 -50.73 70.44 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.544 1.152 . . . . 0.0 110.328 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . 0.597 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -62.19 -51.71 66.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 74' ' ' ARG . . . . . 0.524 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 23.8 ttm180 -60.98 -30.62 70.37 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.154 . . . . 0.0 110.267 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 13.8 m-20 -71.04 -35.32 71.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.466 1.104 . . . . 0.0 109.268 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.49 -51.48 56.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 109.28 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . 0.773 HG21 HD11 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -70.55 -30.8 44.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.432 1.082 . . . . 0.0 109.314 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . 0.524 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 14.5 tppt? -66.62 -39.82 88.49 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.309 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 79' ' ' ASP . . . . . 0.443 ' O ' ' N ' ' A' ' 83' ' ' SER . 0.6 OUTLIER -74.48 -46.33 40.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.324 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -58.5 -50.88 72.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 109.314 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 1.001 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.5 m-85 -58.65 -45.77 88.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 1.137 . . . . 0.0 111.014 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.9 tm-20 -72.04 -23.57 61.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.349 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.443 ' N ' ' O ' ' A' ' 79' ' ' ASP . 72.9 p -79.72 -34.97 39.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 110.015 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 84' ' ' TYR . . . . . 0.816 ' CD2' HG23 ' A' ' 40' ' ' ILE . 33.6 m-85 -103.94 0.18 29.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 110.998 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 85' ' ' CYS . . . . . 0.47 ' N ' ' O ' ' A' ' 81' ' ' TYR . 28.7 p -47.87 134.78 12.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 108.267 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 89.31 -1.28 82.14 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.491 1.119 . . . . 0.0 111.012 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 87' ' ' ILE . . . . . 0.421 HD12 ' HA ' ' A' ' 84' ' ' TYR . 20.4 mt -119.58 94.18 2.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.486 0.757 . . . . 0.0 109.298 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . 0.42 ' CB ' ' O ' ' A' ' 42' ' ' ASP . 0.0 OUTLIER -109.74 -19.57 13.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 1.106 . . . . 0.0 109.31 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 17.2 m-20 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 109.266 -179.99 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 50.0 mt-30 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 13.1 tt0 -68.57 -47.13 67.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 110.307 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 16.5 tt0 -56.11 -32.31 64.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.127 . . . . 0.0 110.294 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 6.5 t90 -60.61 -32.9 72.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 108.042 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.489 ' HA ' ' CD2' ' A' ' 57' ' ' LEU . . . -73.99 -45.7 48.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 109.305 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . 0.512 ' HE1' HD12 ' A' ' 40' ' ' ILE . 17.2 mmm -53.17 -36.64 61.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.108 . . . . 0.0 111.029 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.419 ' C ' ' O ' ' A' ' 21' ' ' MET . 20.1 mt-30 -37.38 -75.56 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.131 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.561 HG23 HD11 ' A' ' 53' ' ' LEU . 1.3 t -57.47 -42.21 82.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.38 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.972 ' HA ' HD12 ' A' ' 53' ' ' LEU . 1.6 tp -38.56 -78.13 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.59 1.181 . . . . 0.0 109.329 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' MET . . . . . 0.575 ' HE1' ' HB ' ' A' ' 40' ' ' ILE . 1.3 ptp -61.01 -26.54 67.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.483 1.114 . . . . 0.0 110.98 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -58.21 -23.18 52.2 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.526 1.141 . . . . 0.0 110.967 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 3.3 t -63.69 -8.99 11.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 0.742 . . . . 0.0 109.979 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.66 12.35 44.36 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.479 1.112 . . . . 0.0 111.061 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 1.012 HG11 ' HB2' ' A' ' 50' ' ' ALA . 74.5 t -74.22 -47.25 41.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.519 0.776 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.744 HD11 ' CE1' ' A' ' 81' ' ' TYR . 13.0 mt -106.55 178.86 4.44 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.147 . . . . 0.0 109.287 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -115.95 131.41 56.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 109.348 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -125.21 147.93 48.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 110.281 -179.93 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.635 ' CB ' ' CD2' ' A' ' 36' ' ' HIS . 6.8 m -90.2 132.14 35.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.095 . . . . 0.0 108.256 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 8.6 tpp85 -55.53 -27.66 50.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 110.334 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' ILE . . . . . 0.869 HG23 ' CE1' ' A' ' 36' ' ' HIS . 3.0 tt -91.38 -19.64 7.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.105 . . . . 0.0 109.322 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' HIS . . . . . 0.869 ' CE1' HG23 ' A' ' 35' ' ' ILE . 1.3 m-70 -116.53 104.02 11.0 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.589 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' ASN . . . . . 0.446 HD22 ' N ' ' A' ' 37' ' ' ASN . 1.2 m-80 -97.25 -24.97 15.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 52.7 m-20 -97.85 22.27 9.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 43.1 t -122.32 144.3 32.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.283 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' ILE . . . . . 0.751 HG23 ' CD2' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -126.06 118.35 51.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 109.327 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 7.7 mt -109.78 136.47 49.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.12 . . . . 0.0 109.303 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . 0.451 ' HA ' ' CD2' ' A' ' 30' ' ' LEU . 7.4 t0 -66.23 121.82 16.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.297 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' SER . . . . . 0.565 ' H ' HD23 ' A' ' 30' ' ' LEU . 8.5 t -99.03 -26.95 14.07 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.445 1.091 . . . . 0.0 110.013 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 74.13 18.6 79.77 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.464 1.103 . . . . 0.0 111.019 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 7.2 t30 -81.22 178.44 8.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 0.749 . . . . 0.0 109.326 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 65.3 m-20 -56.25 105.66 0.21 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.267 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.425 ' O ' ' CD2' ' A' ' 51' ' ' TYR . . . -69.22 -11.44 60.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 109.343 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 55.9 p -65.15 -51.79 59.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 110.026 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . 0.479 ' HB2' HG22 ' A' ' 29' ' ' VAL . 0.9 OUTLIER -52.22 -41.31 62.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.134 . . . . 0.0 110.017 179.994 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 1.012 ' HB2' HG11 ' A' ' 29' ' ' VAL . . . -67.98 -50.03 58.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.27 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.566 ' O ' HG23 ' A' ' 55' ' ' THR . 6.2 m-85 -56.48 -33.17 65.7 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.489 1.118 . . . . 0.0 110.996 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -70.65 -49.42 47.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 109.327 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 0.972 HD12 ' HA ' ' A' ' 24' ' ' LEU . 3.4 tm? -64.72 -28.45 69.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.32 179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 54' ' ' GLY . . . . . 0.606 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -76.57 -44.37 16.33 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.53 1.144 . . . . 0.0 111.033 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.566 HG23 ' O ' ' A' ' 51' ' ' TYR . 2.6 p -63.22 -34.94 78.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 0.779 . . . . 0.0 110.384 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 23.7 t80 -73.34 -52.03 15.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.541 1.151 . . . . 0.0 110.987 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.519 HD13 HG21 ' A' ' 23' ' ' THR . 2.2 tp -59.37 -49.48 77.65 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.288 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 58' ' ' TYR . . . . . 0.739 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 10.5 m-85 -61.65 -40.39 94.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 0.0 111.007 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . 0.504 ' CG ' ' O ' ' A' ' 55' ' ' THR . 35.3 mm-40 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 110.313 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.446 HD21 HG22 ' A' ' 55' ' ' THR . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 24.1 m -57.33 -44.0 83.86 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.46 1.1 . . . . 0.0 110.364 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 22.1 mm-40 -58.34 -49.74 76.13 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.533 1.145 . . . . 0.0 110.299 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . 0.739 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -58.66 -51.27 70.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 0.0 109.281 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 74' ' ' ARG . . . . . 0.533 ' HG2' ' CE1' ' A' ' 51' ' ' TYR . 4.7 tmm_? -55.13 -33.74 63.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 110.299 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 8.7 t70 -75.48 -30.57 59.93 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.08 -47.3 74.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.123 . . . . 0.0 109.274 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . 0.718 HG21 HD21 ' A' ' 24' ' ' LEU . 10.3 mt -77.88 -34.68 19.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.449 1.093 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . 0.5 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 0.0 OUTLIER -69.2 -31.09 69.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 0.0 109.31 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 79' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -75.14 -50.02 17.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -59.76 -49.58 77.16 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 109.312 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 0.744 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.6 m-85 -60.57 -42.89 97.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.14 . . . . 0.0 111.017 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 30.2 tt0 -71.48 -24.47 62.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.142 . . . . 0.0 110.282 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 62.2 m -80.62 -36.47 32.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.098 . . . . 0.0 110.008 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 84' ' ' TYR . . . . . 0.751 ' CD2' HG23 ' A' ' 40' ' ' ILE . 45.2 m-85 -102.35 3.36 37.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.447 1.092 . . . . 0.0 111.001 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 85' ' ' CYS . . . . . 0.499 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.1 OUTLIER -71.35 142.31 50.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 108.315 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.96 -5.38 34.35 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.483 1.114 . . . . 0.0 110.983 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 87' ' ' ILE . . . . . 0.479 ' CG1' ' O ' ' A' ' 84' ' ' TYR . 9.9 pt -126.65 104.69 13.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.505 0.767 . . . . 0.0 109.316 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 2.9 p-10 -121.75 -0.9 9.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.336 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 19.2 m-20 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 179.995 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 6.0 pm0 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.321 -0.252 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 28.1 t0 -106.85 143.82 34.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 109.249 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.9 mp0 -73.08 -50.75 21.15 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 110.345 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 62.3 mm-40 -51.1 -34.72 31.71 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 110.325 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 52.7 mm-40 -69.07 -31.47 70.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 110.302 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 59.7 t90 -64.62 -40.88 96.25 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 108.026 179.939 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -55.33 -47.25 75.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 109.245 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 82.9 mtp -50.95 -32.3 20.46 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 0.0 111.016 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 16.0 tt0 -40.57 -72.03 0.07 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.563 1.165 . . . . 0.0 110.291 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.785 ' HB ' HD13 ' A' ' 57' ' ' LEU . 4.8 m -74.51 -56.15 5.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 110.383 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.81 HD12 ' HA3' ' A' ' 54' ' ' GLY . 4.8 tt -37.64 -64.48 0.38 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' MET . . . . . 0.518 ' N ' HD23 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -72.36 -29.52 63.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 110.978 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -67.14 -8.83 52.09 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.458 1.099 . . . . 0.0 110.994 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . 0.905 ' CB ' HD13 ' A' ' 53' ' ' LEU . 0.9 OUTLIER -65.07 -8.94 18.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 0.767 . . . . 0.0 109.954 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.18 9.21 54.16 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.535 1.147 . . . . 0.0 111.034 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 1.013 HG21 ' HB2' ' A' ' 50' ' ' ALA . 68.6 t -73.29 -46.38 50.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.543 0.79 . . . . 0.0 109.298 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 1.102 HD11 ' CE1' ' A' ' 81' ' ' TYR . 54.3 mt -104.59 178.58 4.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.549 1.156 . . . . 0.0 109.286 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -124.15 131.59 53.55 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 109.264 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 23.3 ptt85 -125.2 152.15 44.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 110.278 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 36.9 t -89.9 137.67 32.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 108.292 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 34.9 ttt180 -60.93 -23.85 65.59 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.548 1.155 . . . . 0.0 110.269 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 94.0 mt -91.06 -19.58 7.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.267 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' HIS . . . . . 0.468 ' HB2' ' CG1' ' A' ' 39' ' ' VAL . 1.4 m-70 -124.58 104.41 8.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.631 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 1.8 m120 -96.66 -9.01 30.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 33.9 t0 -106.72 17.34 23.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 1.099 . . . . 0.0 109.264 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.468 ' CG1' ' HB2' ' A' ' 36' ' ' HIS . 0.3 OUTLIER -115.37 149.15 17.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 109.314 179.957 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' ILE . . . . . 0.846 HG23 ' CD1' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -125.97 126.47 69.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.317 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 2.3 mt -117.49 143.55 45.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 109.306 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -81.21 134.75 35.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 109.319 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 1.4 t -110.81 -42.66 3.97 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.524 1.14 . . . . 0.0 110.034 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 93.52 29.7 9.83 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.497 1.123 . . . . 0.0 111.003 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 14.2 t30 -95.51 175.34 6.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 0.776 . . . . 0.0 109.283 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -50.33 103.95 0.06 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.295 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.48 -29.83 57.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.319 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 74.4 m -51.95 -46.45 64.76 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.975 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 4.0 p -61.1 -44.03 97.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.971 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 1.013 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -57.68 -50.19 74.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.27 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.584 ' CE1' HG13 ' A' ' 77' ' ' ILE . 30.8 m-85 -53.96 -46.88 71.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 110.969 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 42.5 mttt -61.11 -49.67 76.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 109.313 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.905 HD13 ' CB ' ' A' ' 27' ' ' SER . 4.0 mt -57.97 -35.38 71.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . 0.81 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -65.07 -47.87 77.04 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.526 1.141 . . . . 0.0 111.018 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.867 ' OG1' HD21 ' A' ' 70' ' ' LEU . 1.1 m -67.16 -33.79 76.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 0.772 . . . . 0.0 110.375 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 2.4 t80 -62.44 -52.0 65.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.126 . . . . 0.0 111.021 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.785 HD13 ' HB ' ' A' ' 23' ' ' THR . 6.0 tt -69.65 -49.28 55.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.324 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . 0.576 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 1.5 m-85 -44.23 -51.49 8.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 110.996 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 37.2 tt0 -175.21 147.68 0.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 110.306 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.08 -179.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 1.104 . . . . 0.0 109.283 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 22.3 t70 -52.47 99.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.291 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -97.23 17.09 18.04 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 11.8 p -52.38 100.28 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.133 . . . . 0.0 110.026 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -141.63 -175.69 4.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 108.309 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 13.3 m120 -57.53 -172.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.341 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.634 ' O ' HD23 ' A' ' 66' ' ' LEU . 5.2 tt -48.2 -24.73 1.24 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.275 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 6.1 t80 -37.96 -63.76 0.45 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 111.011 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 11.1 m-80 -93.17 125.08 37.58 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.308 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.4 m -115.55 119.67 36.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.134 . . . . 0.0 110.405 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.867 HD21 ' OG1' ' A' ' 55' ' ' THR . 0.4 OUTLIER -73.47 -19.55 60.92 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.536 1.148 . . . . 0.0 109.328 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 9.5 t -51.19 -31.57 20.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 110.42 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.9 tp10 -58.47 -51.3 70.45 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.485 1.116 . . . . 0.0 110.321 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . 0.615 ' O ' HD13 ' A' ' 77' ' ' ILE . . . -63.97 -51.73 62.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 109.288 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' ARG . . . . . 0.538 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 19.8 ttp180 -54.08 -35.82 62.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . 0.403 ' HA ' ' HB3' ' A' ' 78' ' ' LYS . 30.6 t0 -75.23 -29.43 60.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.262 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.42 ' HB3' ' O ' ' A' ' 73' ' ' ALA . . . -63.04 -51.87 65.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.094 . . . . 0.0 109.276 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . 0.669 HG21 HD11 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -76.69 -36.4 26.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 109.268 -179.973 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . 0.538 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 21.8 tptp -65.29 -30.6 71.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 109.294 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' ASP . . . . . 0.406 ' O ' ' N ' ' A' ' 83' ' ' SER . 6.3 t70 -77.15 -51.89 10.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 109.297 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -59.67 -46.24 89.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 109.336 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 1.102 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.1 m-85 -60.65 -49.71 76.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 110.963 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 18.5 tt0 -69.68 -24.36 63.58 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 110.329 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.406 ' N ' ' O ' ' A' ' 79' ' ' ASP . 2.8 m -69.7 -47.65 62.44 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 110.02 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' TYR . . . . . 0.846 ' CD1' HG23 ' A' ' 40' ' ' ILE . 61.8 m-85 -95.49 -4.82 44.22 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 0.0 111.052 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' CYS . . . . . 0.46 ' N ' ' O ' ' A' ' 81' ' ' TYR . 1.4 t -50.07 139.68 13.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 108.339 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 102.64 0.83 49.63 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.464 1.103 . . . . 0.0 111.018 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -126.3 120.72 57.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.451 0.736 . . . . 0.0 109.311 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 33.5 p-10 -110.12 -2.15 17.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -155.18 130.54 9.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.292 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 5.5 p -54.56 131.63 63.81 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.447 1.092 . . . . 0.0 108.291 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.442 ' O ' ' N ' ' A' ' 95' ' ' LYS . 18.3 Cg_endo -74.99 -20.62 16.7 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.5 1.79 . . . . 0.0 111.02 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 44.6 mm-40 -59.44 -49.64 77.01 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.489 1.118 . . . . 0.0 110.273 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 4.2 m -62.35 -33.45 74.74 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 108.283 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 1.9 t -82.04 -14.23 56.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.985 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 91' ' ' PRO . 27.2 tptp -102.34 -10.06 19.81 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.511 1.132 . . . . 0.0 109.309 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 21.4 t80 -128.36 -179.09 4.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 111.021 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . 0.549 ' N ' HD12 ' A' ' 97' ' ' ILE . 4.5 mp -99.07 139.81 20.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 109.342 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 10.7 t0 -95.95 102.5 14.3 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.46 1.1 . . . . 0.0 109.299 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 24.4 m-20 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.255 -179.947 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.444 ' HB2' ' CG ' ' A' ' 18' ' ' GLN . 2.2 m-20 -149.04 147.19 28.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 109.293 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 15.3 mm100 -73.92 -45.42 50.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -63.66 -35.98 82.32 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.27 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.444 ' CG ' ' HB2' ' A' ' 15' ' ' ASP . 63.3 mm-40 -58.13 -31.36 67.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 110.298 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 27.4 t90 -53.88 -40.66 66.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 0.0 108.026 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.636 ' HA ' HD22 ' A' ' 57' ' ' LEU . . . -63.72 -47.5 80.84 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.556 1.16 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -50.6 -32.1 17.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.135 . . . . 0.0 110.999 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -46.45 -72.51 0.05 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 1.098 . . . . 0.0 110.296 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.655 ' HB ' HD13 ' A' ' 57' ' ' LEU . 1.0 OUTLIER -75.08 -53.64 8.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 110.425 179.926 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.821 HD11 HG21 ' A' ' 77' ' ' ILE . 3.9 tt -37.75 -64.55 0.38 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.261 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' MET . . . . . 0.606 ' HB2' HD12 ' A' ' 30' ' ' LEU . 0.2 OUTLIER -73.64 -30.59 63.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 0.0 110.988 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -66.04 -8.82 44.67 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.455 1.097 . . . . 0.0 110.982 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . 0.827 ' CB ' HD13 ' A' ' 53' ' ' LEU . 56.1 p -63.6 -10.74 20.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 0.771 . . . . 0.0 110.024 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 97.73 5.43 57.64 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.497 1.123 . . . . 0.0 111.018 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.807 HG11 ' HB2' ' A' ' 50' ' ' ALA . 53.8 t -73.09 -46.48 50.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.516 0.774 . . . . 0.0 109.264 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.973 HD11 ' CE1' ' A' ' 81' ' ' TYR . 95.6 mt -100.52 178.2 4.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.317 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.575 ' HB3' ' HB2' ' A' ' 41' ' ' LEU . . . -125.03 131.08 53.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 8.3 ttp180 -125.5 141.23 52.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.321 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.432 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 46.5 t -89.95 136.69 32.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 108.308 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 1.1 tmm_? -57.41 -24.12 53.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.094 . . . . 0.0 110.344 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 5.1 mp -92.05 -19.52 6.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.0 109.344 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' HIS . . . . . 0.432 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 2.8 m-70 -120.81 104.42 9.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.628 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' ASN . . . . . 0.435 HD22 ' N ' ' A' ' 37' ' ' ASN . 1.2 m-80 -97.55 -27.73 14.28 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.276 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -89.96 5.42 46.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.296 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.417 ' HB ' ' CB ' ' A' ' 36' ' ' HIS . 39.7 t -105.35 143.59 16.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.44 1.087 . . . . 0.0 109.315 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' ILE . . . . . 0.831 HG23 ' CD2' ' A' ' 84' ' ' TYR . 0.0 OUTLIER -125.53 123.89 65.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 109.279 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . 0.575 ' HB2' ' HB3' ' A' ' 31' ' ' ALA . 4.5 mt -112.68 158.27 20.24 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 48.0 t0 -94.78 136.53 34.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.337 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' SER . . . . . 0.437 ' CB ' ' O ' ' A' ' 29' ' ' VAL . 3.1 t -94.97 -43.31 8.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.45 1.094 . . . . 0.0 110.021 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.31 32.51 4.88 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.521 1.138 . . . . 0.0 111.035 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 4.4 t-20 -112.65 176.53 4.98 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 0.746 . . . . 0.0 109.258 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 33.2 p-10 -55.92 104.92 0.15 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.683 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -69.63 -22.83 63.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.138 . . . . 0.0 109.312 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . 0.535 ' HA ' ' CD2' ' A' ' 51' ' ' TYR . 25.0 t -53.38 -41.23 65.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.042 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 22.3 t -61.92 -51.45 68.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.019 179.925 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.807 ' HB2' HG11 ' A' ' 29' ' ' VAL . . . -51.87 -41.8 62.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 109.301 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.683 ' CZ ' ' HB1' ' A' ' 47' ' ' ALA . 5.3 m-30 -62.04 -46.7 88.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 111.002 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 27.0 tptp -59.23 -46.85 87.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.827 HD13 ' CB ' ' A' ' 27' ' ' SER . 1.0 OUTLIER -66.25 -34.19 77.44 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.302 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . 0.77 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -63.73 -51.85 50.52 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.481 1.113 . . . . 0.0 110.992 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.467 HG23 ' HE2' ' A' ' 60' ' ' LYS . 87.0 m -66.81 -34.24 77.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 0.734 . . . . 0.0 110.357 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 1.9 t80 -59.6 -52.12 66.9 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.47 1.106 . . . . 0.0 111.003 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.655 HD13 ' HB ' ' A' ' 23' ' ' THR . 9.3 tt -70.92 -49.24 47.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.467 1.104 . . . . 0.0 109.282 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . 0.584 ' CE1' ' CB ' ' A' ' 20' ' ' ALA . 1.8 m-85 -46.79 -41.47 15.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 111.023 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . 0.401 ' C ' ' O ' ' A' ' 58' ' ' TYR . 28.4 tt0 38.64 30.52 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 110.312 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . 0.467 ' HE2' HG23 ' A' ' 55' ' ' THR . 0.0 OUTLIER -42.94 -29.74 0.35 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.451 1.095 . . . . 0.0 109.263 179.982 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -132.76 145.14 50.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 109.304 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 7.8 p-10 -109.51 -16.55 13.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.306 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 11.0 t -135.61 150.87 49.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.467 1.105 . . . . 0.0 110.021 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 34.0 m -62.65 116.06 4.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 108.327 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 11.1 t-20 -143.63 152.58 41.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.484 ' H ' HD23 ' A' ' 66' ' ' LEU . 1.4 pt? -89.59 10.41 23.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 109.271 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 33.8 t80 -90.01 -59.3 2.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.148 . . . . 0.0 111.01 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 5.3 p-10 -73.88 135.02 43.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 109.316 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.8 m -115.43 124.78 52.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 110.405 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.841 HD12 ' O ' ' A' ' 70' ' ' LEU . 1.2 tp -68.19 -20.55 64.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 109.295 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 74.6 m -54.58 -31.82 57.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 110.394 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -59.93 -50.73 72.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 110.31 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -63.73 -51.88 62.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.28 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 74' ' ' ARG . . . . . 0.618 ' NH2' HD11 ' A' ' 70' ' ' LEU . 0.5 OUTLIER -55.83 -34.56 65.49 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.506 1.129 . . . . 0.0 110.297 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . 0.432 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 3.0 t70 -75.9 -29.25 58.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.148 . . . . 0.0 109.345 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -64.29 -51.96 60.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.284 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . 0.821 HG21 HD11 ' A' ' 24' ' ' LEU . 0.1 OUTLIER -75.15 -35.43 34.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 109.292 -179.982 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . 0.52 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 0.1 OUTLIER -68.99 -28.98 67.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.424 1.078 . . . . 0.0 109.344 179.962 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 79' ' ' ASP . . . . . 0.501 ' O ' ' CB ' ' A' ' 83' ' ' SER . 6.2 t0 -76.01 -49.55 17.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.149 . . . . 0.0 109.29 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -63.49 -48.17 78.72 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.973 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.3 m-85 -56.77 -49.04 76.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.986 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 41.1 tt0 -75.54 -23.39 56.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 110.256 -179.95 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.501 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 29.0 t -79.38 -27.46 41.88 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 0.0 110.01 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 84' ' ' TYR . . . . . 0.831 ' CD2' HG23 ' A' ' 40' ' ' ILE . 35.5 m-85 -114.03 -0.15 14.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 0.0 110.99 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 85' ' ' CYS . . . . . 0.488 ' N ' ' O ' ' A' ' 81' ' ' TYR . 29.5 p -46.33 141.46 3.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.465 1.103 . . . . 0.0 108.264 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 99.38 -32.04 7.62 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.496 1.122 . . . . 0.0 111.035 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 87' ' ' ILE . . . . . 0.428 HD12 ' HD1' ' A' ' 84' ' ' TYR . 12.5 mt -81.76 93.96 2.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.508 0.77 . . . . 0.0 109.282 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 8.2 p-10 -81.34 -36.81 29.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.303 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 73.7 m-20 -158.46 135.1 9.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.264 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 27.1 p -52.13 109.66 1.52 Allowed Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.12 . . . . 0.0 108.308 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -14.65 21.09 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.456 1.766 . . . . 0.0 111.016 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . 0.563 ' O ' ' CD2' ' A' ' 96' ' ' TYR . 10.1 mp0 -62.64 -35.89 81.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.546 1.154 . . . . 0.0 110.268 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 1.5 m -68.31 -39.19 82.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 108.274 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 41.0 t -68.74 -30.05 68.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.544 1.152 . . . . 0.0 110.042 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.404 ' HD2' ' N ' ' A' ' 95' ' ' LYS . 0.1 OUTLIER -87.4 -18.62 29.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 -179.97 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . 0.563 ' CD2' ' O ' ' A' ' 92' ' ' GLN . 3.7 m-85 -93.29 112.7 24.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.442 1.089 . . . . 0.0 111.043 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . 0.465 HG22 ' N ' ' A' ' 98' ' ' ASP . 13.4 mt -82.98 164.79 2.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . 0.465 ' N ' HG22 ' A' ' 97' ' ' ILE . 2.5 m-20 -95.88 102.43 14.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.324 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 1.1 p30 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 -179.985 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.256 -0.275 . . . . 0.0 110.256 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.5 m-20 -77.07 -28.37 54.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.314 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 34.7 mt-30 -58.15 -37.13 74.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 110.324 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -51.09 -40.2 57.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.518 1.137 . . . . 0.0 110.314 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 15.9 tt0 -61.86 -31.6 71.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 110.296 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 11.6 t90 -62.07 -36.6 82.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 108.013 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.708 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -70.59 -46.57 63.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 85.2 mtp -50.75 -24.54 3.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 111.021 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 4.2 tt0 -43.36 -72.9 0.05 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.317 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.938 ' CG2' HD22 ' A' ' 57' ' ' LEU . 10.1 t -74.45 -52.05 13.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 110.393 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.78 HD12 ' HA3' ' A' ' 54' ' ' GLY . 9.7 tt -38.61 -61.9 0.66 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.267 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' MET . . . . . 0.766 ' HB2' HD12 ' A' ' 30' ' ' LEU . 0.6 OUTLIER -71.56 -32.83 68.53 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.137 . . . . 0.0 110.958 -179.968 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.423 ' N ' ' HG2' ' A' ' 25' ' ' MET . . . -63.18 -11.31 38.62 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.553 1.158 . . . . 0.0 111.019 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 16.7 m -63.73 -9.57 15.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 0.764 . . . . 0.0 110.006 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.15 4.91 57.42 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.536 1.147 . . . . 0.0 111.022 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.997 HG21 ' HB2' ' A' ' 50' ' ' ALA . 19.0 t -73.49 -46.3 49.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.505 0.768 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.974 HD11 ' CE1' ' A' ' 81' ' ' TYR . 72.8 mt -101.62 178.27 4.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.514 ' HB3' ' CB ' ' A' ' 41' ' ' LEU . . . -125.3 139.5 53.64 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 109.265 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 4.7 ptm180 -125.01 116.41 22.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 110.297 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.567 ' SG ' HG22 ' A' ' 35' ' ' ILE . 0.5 OUTLIER -66.41 128.88 37.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 108.316 179.976 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 5.9 ptp85 -61.64 -22.79 65.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 110.347 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' ILE . . . . . 0.903 HG23 ' CD2' ' A' ' 36' ' ' HIS . 2.9 tt -77.77 -19.37 13.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.095 . . . . 0.0 109.293 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' HIS . . . . . 0.903 ' CD2' HG23 ' A' ' 35' ' ' ILE . 1.6 p80 -157.59 111.48 2.58 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.458 1.099 . . . . 0.0 109.61 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 34.2 m120 -89.0 -8.51 53.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.305 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 20.1 t70 -88.38 13.05 12.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -124.4 155.49 32.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' ILE . . . . . 0.699 ' CG2' ' CD1' ' A' ' 84' ' ' TYR . 0.1 OUTLIER -124.08 141.39 44.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 109.306 179.989 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . 0.622 HD23 ' O ' ' A' ' 88' ' ' ASP . 4.9 mp -119.99 136.31 54.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.554 1.159 . . . . 0.0 109.364 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.491 ' O ' ' CB ' ' A' ' 88' ' ' ASP . 2.2 m-20 -87.12 105.01 16.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 39.6 t -88.51 -38.67 14.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.562 1.164 . . . . 0.0 110.018 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.18 3.18 51.3 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.537 1.148 . . . . 0.0 111.01 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 8.3 m120 -58.59 162.74 3.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 0.772 . . . . 0.0 109.277 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . 0.711 ' O ' HG22 ' A' ' 29' ' ' VAL . 94.8 m-20 -54.03 107.4 0.26 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.135 . . . . 0.0 109.318 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.25 -13.57 60.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 2.6 p -52.93 -50.13 64.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.969 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 19.9 m -62.83 -29.09 70.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.006 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.997 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -72.07 -39.56 68.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.111 . . . . 0.0 109.303 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.467 ' CD1' HD11 ' A' ' 77' ' ' ILE . 36.6 m-85 -70.73 -47.17 61.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.122 . . . . 0.0 111.017 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.87 -49.92 74.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 0.0 109.282 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.518 HD12 ' HA ' ' A' ' 24' ' ' LEU . 3.0 tm? -69.02 -34.03 74.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . 0.78 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -60.77 -53.76 42.6 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.445 1.091 . . . . 0.0 111.04 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.97 ' OG1' HD13 ' A' ' 70' ' ' LEU . 8.5 m -64.89 -35.75 82.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.523 0.778 . . . . 0.0 110.367 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' TYR . . . . . 0.4 ' O ' ' O ' ' A' ' 59' ' ' GLN . 1.2 t80 -56.55 -49.37 75.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.174 . . . . 0.0 110.975 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.938 HD22 ' CG2' ' A' ' 23' ' ' THR . 1.3 tp -74.29 -49.36 23.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.286 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . 0.742 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 2.8 m-85 -52.28 -33.43 41.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 111.051 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . 0.469 HE22 ' N ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -115.66 111.43 20.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 110.28 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 15.8 ptpt -112.2 134.38 53.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 67.48 44.3 1.77 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.469 ' N ' HE22 ' A' ' 59' ' ' GLN . 1.3 p30 -50.35 -49.14 54.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.472 1.108 . . . . 0.0 109.312 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 25.9 m 55.81 35.5 25.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.016 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 1.9 t 53.64 44.43 29.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 108.314 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 24.2 t-20 -113.63 -37.1 4.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.272 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 10.8 mp 54.92 44.9 27.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.268 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 22.8 t80 -60.62 -63.51 1.27 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.533 1.145 . . . . 0.0 110.991 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 9.7 t30 -67.94 131.93 46.4 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.512 1.132 . . . . 0.0 109.307 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 2.0 t -73.65 132.06 42.33 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 1.109 . . . . 0.0 110.379 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.97 HD13 ' OG1' ' A' ' 55' ' ' THR . 1.0 OUTLIER -73.07 -20.41 60.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 109.279 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 6.5 m -59.14 -32.39 69.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.398 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 34.6 mm-40 -68.69 -50.66 49.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 110.278 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . 0.742 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -60.11 -47.83 84.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.559 1.162 . . . . 0.0 109.339 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 74' ' ' ARG . . . . . 0.511 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 0.0 OUTLIER -62.29 -33.4 74.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 110.335 179.983 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -71.48 -30.72 66.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.137 . . . . 0.0 109.304 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -69.14 -51.15 41.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.252 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . 0.616 HG21 HD11 ' A' ' 24' ' ' LEU . 0.6 OUTLIER -72.37 -29.79 32.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.332 179.979 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 23.6 ttpt -69.35 -38.27 78.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 79' ' ' ASP . . . . . 0.44 ' O ' ' N ' ' A' ' 83' ' ' SER . 10.1 t0 -75.82 -42.67 49.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -62.44 -51.15 68.66 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.525 1.141 . . . . 0.0 109.281 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.974 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.6 m-85 -58.19 -49.73 76.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.43 1.081 . . . . 0.0 111.013 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 8.8 tt0 -71.3 -23.99 62.05 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.47 1.106 . . . . 0.0 110.323 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.44 ' N ' ' O ' ' A' ' 79' ' ' ASP . 3.1 m -66.25 -47.75 72.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 110.012 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 84' ' ' TYR . . . . . 0.699 ' CD1' ' CG2' ' A' ' 40' ' ' ILE . 68.7 m-85 -100.95 -3.25 29.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 111.017 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 85' ' ' CYS . . . . . 0.469 ' N ' ' O ' ' A' ' 81' ' ' TYR . 0.5 OUTLIER -41.34 130.37 2.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 108.283 -179.962 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.55 -24.66 23.51 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.557 1.161 . . . . 0.0 110.997 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 87' ' ' ILE . . . . . 0.675 HD12 ' O ' ' A' ' 84' ' ' TYR . 3.7 mp -107.15 109.68 29.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.556 0.798 . . . . 0.0 109.272 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . 0.622 ' O ' HD23 ' A' ' 41' ' ' LEU . 9.0 p-10 -112.4 -33.08 6.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 109.272 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 26.4 m-20 -142.15 147.52 36.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.342 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 2.0 m -82.1 142.5 47.89 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 108.272 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.476 ' O ' ' CB ' ' A' ' 95' ' ' LYS . 18.4 Cg_endo -74.91 -30.39 7.39 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.462 1.77 . . . . 0.0 111.017 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . 0.413 ' O ' ' N ' ' A' ' 96' ' ' TYR . 4.5 tp60 -78.46 -49.62 13.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 110.317 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 93' ' ' CYS . . . . . 0.602 ' O ' ' CD1' ' A' ' 96' ' ' TYR . 74.9 m -56.23 -32.8 64.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 108.282 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 3.9 t -86.79 -31.9 20.63 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.507 1.13 . . . . 0.0 109.984 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.476 ' CB ' ' O ' ' A' ' 91' ' ' PRO . 6.0 tmtm? -80.01 -5.84 56.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.147 . . . . 0.0 109.295 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . 0.602 ' CD1' ' O ' ' A' ' 93' ' ' CYS . 0.0 OUTLIER -73.54 -178.35 3.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 110.97 -179.989 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.9 tp -127.84 134.13 65.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.153 . . . . 0.0 109.296 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 14.3 t70 -95.86 102.49 14.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.279 -179.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 23.6 m-20 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.319 -179.974 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.431 ' N ' ' OE2' ' A' ' 14' ' ' GLU . 1.4 mp0 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.296 -0.261 . . . . 0.0 110.296 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 18.8 m-20 -112.2 143.65 42.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.127 . . . . 0.0 109.263 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 32.0 mt-30 -70.8 -36.84 73.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 110.368 179.923 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 13.2 mm-40 -65.02 -48.36 74.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.533 1.146 . . . . 0.0 110.284 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 3.4 tt0 -69.2 -38.98 78.91 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.15 . . . . 0.0 110.287 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 58.8 t90 -57.34 -33.81 68.14 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.453 ' HB1' ' CE1' ' A' ' 58' ' ' TYR . . . -67.56 -36.64 81.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.286 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . 0.471 ' HG3' ' CB ' ' A' ' 25' ' ' MET . 2.4 tpp -58.1 -14.75 7.41 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.546 1.154 . . . . 0.0 111.027 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.464 ' C ' ' O ' ' A' ' 21' ' ' MET . 17.6 tt0 -33.86 -84.99 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 110.314 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.497 ' HB ' HD13 ' A' ' 57' ' ' LEU . 2.0 m -62.98 -54.35 39.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 110.451 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.798 HD12 ' CA ' ' A' ' 54' ' ' GLY . 8.7 tt -34.51 -73.1 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 109.318 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' MET . . . . . 0.497 ' HE3' HD12 ' A' ' 30' ' ' LEU . 23.5 ttm -64.73 -33.98 77.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 110.996 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -57.64 -16.33 22.4 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.544 1.153 . . . . 0.0 111.031 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 22.4 m -63.24 -12.55 29.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 0.783 . . . . 0.0 110.063 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 96.86 19.91 25.46 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.527 1.142 . . . . 0.0 110.964 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 1.039 HG21 ' HB2' ' A' ' 50' ' ' ALA . 7.2 t -73.27 -46.87 48.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.538 0.787 . . . . 0.0 109.238 -179.939 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.805 HD11 ' CE1' ' A' ' 81' ' ' TYR . 26.5 mt -112.11 178.54 4.27 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.0 109.294 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.766 ' HB2' ' OG ' ' A' ' 43' ' ' SER . . . -120.08 130.85 54.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 109.291 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 8.9 ptt-85 -125.78 155.77 40.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 110.289 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.847 ' SG ' HG22 ' A' ' 35' ' ' ILE . 18.1 t -90.02 138.44 31.5 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 0.0 108.277 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 2.8 mmm180 -61.75 -26.0 67.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.144 . . . . 0.0 110.296 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' ILE . . . . . 0.847 HG22 ' SG ' ' A' ' 33' ' ' CYS . 1.5 tp -91.54 -19.07 7.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 109.252 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' HIS . . . . . 0.788 ' CE1' HG23 ' A' ' 35' ' ' ILE . 12.2 m-70 -119.3 104.25 10.22 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.598 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 9.2 t-20 -97.72 -12.97 21.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.262 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.9 p30 -104.27 17.52 23.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.466 ' CG1' ' HB2' ' A' ' 36' ' ' HIS . 0.3 OUTLIER -118.88 146.47 23.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 109.268 179.973 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' ILE . . . . . 0.575 HG21 ' CD2' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -125.92 130.16 72.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.526 1.141 . . . . 0.0 109.265 -179.981 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . 0.68 HD13 ' HA ' ' A' ' 89' ' ' ASP . 4.6 mt -118.67 147.64 43.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.519 1.137 . . . . 0.0 109.279 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.455 ' HA ' ' CD2' ' A' ' 30' ' ' LEU . 3.2 p30 -89.93 119.69 30.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.279 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' SER . . . . . 0.766 ' OG ' ' HB2' ' A' ' 31' ' ' ALA . 8.4 m -97.7 -45.33 6.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 110.014 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.23 30.44 5.67 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.502 1.126 . . . . 0.0 111.014 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 30.9 m120 -91.39 172.09 8.76 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 0.77 . . . . 0.0 109.348 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.26 102.31 0.38 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.283 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -66.24 -17.11 64.54 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.479 1.112 . . . . 0.0 109.265 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 8.0 t -52.78 -31.99 41.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.025 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 7.4 t -73.07 -34.17 66.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 110.023 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 1.039 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -71.55 -38.47 71.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.463 1.102 . . . . 0.0 109.339 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 1.118 ' CD1' HD11 ' A' ' 77' ' ' ILE . 57.0 m-85 -72.06 -47.2 53.29 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 0.0 110.968 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' LYS . . . . . 0.469 ' CG ' ' N ' ' A' ' 53' ' ' LEU . 5.7 ptmm? -64.42 -50.02 69.25 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.518 HD12 ' HA ' ' A' ' 24' ' ' LEU . 2.8 tm? -70.92 -32.28 69.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . 0.798 ' CA ' HD12 ' A' ' 24' ' ' LEU . . . -63.32 -50.22 64.38 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.495 1.122 . . . . 0.0 110.99 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.664 ' OG1' HD13 ' A' ' 70' ' ' LEU . 1.0 OUTLIER -67.28 -37.87 84.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 0.775 . . . . 0.0 110.415 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' TYR . . . . . 0.432 ' O ' ' N ' ' A' ' 60' ' ' LYS . 55.5 t80 -56.74 -50.15 73.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.986 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.593 ' C ' HD23 ' A' ' 57' ' ' LEU . 3.1 tt -72.3 -49.24 36.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.283 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . 0.546 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 2.3 m-85 -50.37 -29.63 10.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 110.995 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . 0.426 ' NE2' ' O ' ' A' ' 55' ' ' THR . 2.7 mp0 -101.71 -70.57 0.74 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.518 1.136 . . . . 0.0 110.339 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . 0.432 ' N ' ' O ' ' A' ' 56' ' ' TYR . 16.0 tttp 54.45 44.2 29.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.287 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -171.01 151.8 3.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 14.4 p-10 -114.91 -0.7 13.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.322 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 4.6 p -87.49 6.72 32.7 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 110.002 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 16.7 m -66.72 -14.91 63.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 108.306 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . 0.568 ' C ' HD23 ' A' ' 66' ' ' LEU . 17.7 t-20 63.24 46.92 4.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.128 . . . . 0.0 109.328 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.568 HD23 ' C ' ' A' ' 65' ' ' ASN . 0.8 OUTLIER 41.2 38.46 0.76 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 0.0 109.292 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 23.6 t80 -102.47 -34.43 9.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 0.0 111.011 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . 0.406 ' ND2' ' HG2' ' A' ' 59' ' ' GLN . 3.2 p-10 -57.04 129.35 41.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . 0.549 ' HB ' HG22 ' A' ' 71' ' ' THR . 21.8 p -97.89 120.01 37.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 110.44 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.664 HD13 ' OG1' ' A' ' 55' ' ' THR . 1.3 tp -68.44 -20.57 64.65 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.442 1.089 . . . . 0.0 109.318 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 71' ' ' THR . . . . . 0.549 HG22 ' HB ' ' A' ' 69' ' ' THR . 13.2 t -58.26 -31.6 67.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.555 1.159 . . . . 0.0 110.393 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.8 tp10 -68.46 -41.31 80.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 110.313 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . 0.424 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -69.75 -51.72 31.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 74' ' ' ARG . . . . . 0.567 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 0.0 OUTLIER -63.59 -29.68 70.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 110.298 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . 0.49 ' CB ' ' O ' ' A' ' 71' ' ' THR . 3.5 t70 -76.2 -33.0 59.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.341 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -67.29 -51.39 53.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 109.286 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . 1.118 HD11 ' CD1' ' A' ' 51' ' ' TYR . 29.8 pt -70.54 -30.36 42.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 0.0 109.308 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . 0.502 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 7.4 ttpt -69.74 -33.3 72.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 109.279 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 79' ' ' ASP . . . . . 0.433 ' O ' ' N ' ' A' ' 83' ' ' SER . 16.2 t0 -72.3 -51.34 21.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.293 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -61.15 -51.29 69.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.128 . . . . 0.0 109.306 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.805 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.4 m-30 -52.51 -49.58 64.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 111.041 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -74.24 -24.15 59.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.285 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.433 ' N ' ' O ' ' A' ' 79' ' ' ASP . 46.8 t -78.55 -24.96 45.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 0.0 110.003 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 84' ' ' TYR . . . . . 0.575 ' CD2' HG21 ' A' ' 40' ' ' ILE . 38.2 m-85 -111.44 -7.39 14.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 111.037 179.934 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 85' ' ' CYS . . . . . 0.462 ' N ' ' O ' ' A' ' 81' ' ' TYR . 15.6 t -49.34 140.15 10.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 108.29 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 106.81 2.48 36.85 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.468 1.105 . . . . 0.0 111.002 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 11.9 mt -120.87 104.33 15.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.505 0.768 . . . . 0.0 109.318 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 9.1 m-20 -79.18 -39.19 33.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.303 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . 0.68 ' HA ' HD13 ' A' ' 41' ' ' LEU . 0.5 OUTLIER -157.09 149.57 23.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.285 179.936 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 4.1 p -51.86 126.13 32.31 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 108.338 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.437 ' O ' ' N ' ' A' ' 95' ' ' LYS . 18.4 Cg_endo -75.05 -22.52 14.63 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.505 1.792 . . . . 0.0 111.003 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 79.2 mt-30 -57.54 -46.91 83.31 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.527 1.142 . . . . 0.0 110.283 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 2.1 m -60.9 -34.96 75.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 108.349 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 2.8 t -82.43 -15.37 52.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.024 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.437 ' N ' ' O ' ' A' ' 91' ' ' PRO . 20.5 tptm -91.88 -18.3 23.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 0.0 109.338 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 32.3 m-85 -129.27 -179.02 4.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 111.015 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 16.5 tt -59.95 153.89 4.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.135 . . . . 0.0 109.287 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 63.7 t0 -95.94 102.35 14.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.151 . . . . 0.0 109.321 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 5.3 p-10 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.147 . . . . 0.0 109.303 -179.956 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 20.4 mt-10 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -146.42 104.19 3.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 35.6 mt-30 -67.34 -36.79 82.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.135 . . . . 0.0 110.255 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.665 ' OE2' ' HB1' ' A' ' 76' ' ' ALA . 8.2 tt0 -51.13 -41.7 60.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.257 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 51.0 mt-30 -57.9 -32.02 67.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 110.305 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 37.1 t90 -64.83 -37.94 89.29 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 107.972 -1.121 . . . . 0.0 107.972 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.473 ' HB1' ' CE1' ' A' ' 58' ' ' TYR . . . -63.03 -42.31 99.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 109.358 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 81.3 mtp -50.71 -21.03 1.42 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.105 . . . . 0.0 111.01 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 10.6 tt0 -41.52 -83.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.09 . . . . 0.0 110.318 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.465 ' CG2' ' HG ' ' A' ' 57' ' ' LEU . 5.8 t -65.8 -49.89 66.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 110.374 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.716 HD12 ' CA ' ' A' ' 54' ' ' GLY . 9.5 tt -38.43 -68.38 0.16 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 109.294 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' MET . . . . . 0.468 ' CE ' ' HB ' ' A' ' 40' ' ' ILE . 0.9 OUTLIER -73.57 -24.05 60.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 111.048 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -70.85 -8.25 63.61 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.539 1.15 . . . . 0.0 111.017 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 17.2 t -63.38 -9.36 11.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 0.768 . . . . 0.0 110.006 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.06 6.98 56.69 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.562 1.164 . . . . 0.0 110.99 179.937 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 1.089 HG21 ' HB2' ' A' ' 50' ' ' ALA . 21.7 t -73.31 -46.05 50.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.493 0.761 . . . . 0.0 109.283 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.891 HD11 ' CE1' ' A' ' 81' ' ' TYR . 21.6 mt -102.3 178.18 4.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -123.92 138.32 54.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.135 . . . . 0.0 109.326 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.8 mpp_? -125.07 155.58 39.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 110.259 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 39.3 t -86.04 135.98 33.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 108.319 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 16.9 tpt85 -57.49 -19.43 24.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.093 . . . . 0.0 110.304 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 2.5 mm -100.52 -19.52 5.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 109.286 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' HIS . . . . . 0.47 ' HB3' ' CG2' ' A' ' 39' ' ' VAL . 4.2 m-70 -117.36 104.21 10.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.598 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 4.7 m-80 -98.13 -8.38 27.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.258 -179.942 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 18.6 p-10 -106.15 -15.12 14.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.47 ' CG2' ' HB3' ' A' ' 36' ' ' HIS . 76.4 t -86.46 155.47 3.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 109.306 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' ILE . . . . . 0.748 HG23 ' CG ' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -123.61 140.06 48.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.105 . . . . 0.0 109.299 179.964 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 1.1 mt -132.39 146.65 52.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -73.95 126.0 29.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 109.287 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 1.2 t -103.27 -52.43 3.02 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.457 1.098 . . . . 0.0 110.025 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 98.06 36.55 4.67 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.49 1.119 . . . . 0.0 111.048 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 3.8 m120 -105.02 169.96 8.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 0.792 . . . . 0.0 109.28 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . 0.628 ' O ' HG22 ' A' ' 29' ' ' VAL . 27.4 t0 -53.44 101.17 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.454 1.096 . . . . 0.0 109.255 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.546 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -73.44 -11.42 60.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.296 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 22.4 t -58.58 -41.26 85.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 109.973 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 63.8 m -73.8 -25.35 60.07 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.538 1.149 . . . . 0.0 110.018 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 1.089 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -72.09 -50.33 29.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 0.0 109.29 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.604 ' O ' HG23 ' A' ' 55' ' ' THR . 21.9 m-85 -65.01 -41.82 94.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 111.028 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' LYS . . . . . 0.47 ' CG ' ' N ' ' A' ' 53' ' ' LEU . 7.0 ptmt -63.64 -49.77 71.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 109.299 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.498 ' O ' HD22 ' A' ' 53' ' ' LEU . 2.2 tm? -68.04 -29.47 68.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.308 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . 0.716 ' CA ' HD12 ' A' ' 24' ' ' LEU . . . -68.42 -47.1 59.63 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.504 1.127 . . . . 0.0 111.002 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.604 HG23 ' O ' ' A' ' 51' ' ' TYR . 23.3 p -64.48 -42.98 95.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 0.749 . . . . 0.0 110.426 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 12.1 m-30 -62.0 -42.07 98.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 110.957 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.835 ' O ' HD22 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -76.09 -30.27 58.24 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . 0.739 ' N ' HD13 ' A' ' 57' ' ' LEU . 2.8 m-85 -76.13 -28.63 57.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 111.026 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 49.2 mt-30 -96.77 5.36 50.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 110.285 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 2.2 tppp? -94.98 -60.1 1.76 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 109.278 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 19.6 t70 -54.02 -68.86 0.15 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.266 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 8.4 t30 -166.4 174.85 8.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 95.9 p -101.39 136.12 41.75 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.154 . . . . 0.0 110.026 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -63.9 -25.67 68.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 108.308 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 60.7 m-20 -151.33 174.78 12.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.34 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 4.5 mp -53.38 -36.17 61.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 109.323 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 2.9 t80 -115.42 115.04 25.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 111.011 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 69.4 m-20 -68.9 114.96 7.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.107 . . . . 0.0 109.279 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 7.6 p -98.59 120.04 38.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 0.0 110.409 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.55 -38.6 90.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.347 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 4.7 t -57.46 -34.14 68.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 110.413 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 22.5 tt0 -70.01 -36.98 75.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 110.298 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -69.74 -51.5 33.64 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 109.305 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 74' ' ' ARG . . . . . 0.479 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 8.7 ptp180 -63.7 -28.58 69.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 4.4 t70 -75.93 -35.05 59.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 0.0 109.248 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.665 ' HB1' ' OE2' ' A' ' 17' ' ' GLU . . . -67.55 -44.16 78.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . 0.689 ' CG2' ' CE1' ' A' ' 81' ' ' TYR . 3.6 mt -75.62 -36.89 35.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.3 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . 0.479 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 20.3 tptt -70.86 -28.97 64.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 109.275 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 79' ' ' ASP . . . . . 0.497 ' O ' ' CB ' ' A' ' 83' ' ' SER . 0.1 OUTLIER -74.41 -47.74 32.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -66.15 -41.35 90.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.134 . . . . 0.0 109.286 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.891 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.6 m-30 -61.64 -52.92 62.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 111.018 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 15.0 tm-20 -72.23 -25.77 61.77 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 1.119 . . . . 0.0 110.311 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 9.3 t -67.17 -39.05 86.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.145 . . . . 0.0 110.007 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 84' ' ' TYR . . . . . 0.748 ' CG ' HG23 ' A' ' 40' ' ' ILE . 23.0 m-85 -102.71 -10.64 19.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 110.99 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 85' ' ' CYS . . . . . 0.452 ' N ' ' O ' ' A' ' 81' ' ' TYR . 1.5 t -43.83 140.43 1.94 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 108.295 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 105.33 -31.0 8.97 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.529 1.143 . . . . 0.0 111.0 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 5.2 mp -99.3 100.91 11.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.455 0.738 . . . . 0.0 109.309 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 51.2 p-10 -116.67 -1.64 12.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 0.0 109.345 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . 0.4 ' O ' ' HD3' ' A' ' 91' ' ' PRO . 12.8 t70 -158.03 131.94 7.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 109.299 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -109.0 100.45 40.21 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.144 . . . . 0.0 108.321 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.425 ' HA ' ' HB3' ' A' ' 94' ' ' SER . 18.4 Cg_endo -74.97 -13.31 21.51 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.52 1.8 . . . . 0.0 111.036 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 16.5 mt-30 -56.17 -50.13 72.05 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 110.307 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 29.8 p -76.5 -32.96 58.62 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 0.0 108.308 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . 0.425 ' HB3' ' HA ' ' A' ' 91' ' ' PRO . 9.1 t -62.05 -31.66 72.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.001 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 1.6 mptm? -89.53 -33.47 16.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 109.278 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 28.0 t80 -50.09 108.84 0.24 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.135 . . . . 0.0 110.988 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . 0.684 HD13 ' C ' ' A' ' 97' ' ' ILE . 0.0 OUTLIER -52.06 125.73 6.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 109.286 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . 0.608 ' N ' HD13 ' A' ' 97' ' ' ILE . 22.8 m-20 -95.84 102.41 14.21 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 179.946 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 55.5 t0 . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 0.0 109.339 179.958 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 37.2 mt-10 . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.308 -0.256 . . . . 0.0 110.308 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER 57.69 45.38 19.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 34.6 mt-30 -70.33 -38.44 74.89 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.551 1.157 . . . . 0.0 110.321 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -53.11 -35.23 59.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.138 . . . . 0.0 110.266 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 12.5 tt0 -56.88 -31.42 64.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 1.098 . . . . 0.0 110.297 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 11.1 t90 -55.43 -45.84 76.75 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.003 -1.11 . . . . 0.0 108.003 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 1.014 ' HB1' HD22 ' A' ' 57' ' ' LEU . . . -61.55 -33.93 74.69 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.533 1.145 . . . . 0.0 109.314 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . 0.529 ' HG2' HD22 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -59.88 -22.6 62.56 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.519 1.137 . . . . 0.0 110.972 -179.964 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.457 ' CG ' ' N ' ' A' ' 23' ' ' THR . 6.3 pt20 -52.95 -44.43 67.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.306 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.58 ' CG2' HD11 ' A' ' 53' ' ' LEU . 2.8 m -76.42 -64.45 1.1 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.12 . . . . 0.0 110.437 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.878 HD11 HG21 ' A' ' 77' ' ' ILE . 0.0 OUTLIER -37.11 -53.72 1.0 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' MET . . . . . 0.784 ' HB2' HD12 ' A' ' 30' ' ' LEU . 1.5 ptm -73.55 -34.51 65.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 111.005 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 23' ' ' THR . . . -66.3 -8.75 46.14 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.533 1.146 . . . . 0.0 110.998 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 50.7 m -63.4 -8.78 9.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 0.743 . . . . 0.0 109.992 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.71 3.79 57.13 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.542 1.151 . . . . 0.0 110.969 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.821 ' CG2' ' HB2' ' A' ' 50' ' ' ALA . 47.2 t -73.65 -46.53 47.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 0.759 . . . . 0.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 1.032 HD21 ' CZ ' ' A' ' 81' ' ' TYR . 86.2 mt -100.64 178.03 4.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.436 1.085 . . . . 0.0 109.278 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.65 ' HB3' ' HB2' ' A' ' 41' ' ' LEU . . . -124.98 131.22 53.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.323 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 10.3 ptm180 -125.45 153.12 43.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.281 -179.933 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.468 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 4.4 t -90.03 137.0 32.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 108.27 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 13.2 mmt85 -65.18 -10.87 34.8 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 110.301 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' ILE . . . . . 0.414 HG22 ' O ' ' A' ' 35' ' ' ILE . 67.3 mt -107.3 -3.57 10.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.553 1.158 . . . . 0.0 109.279 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' HIS . . . . . 0.468 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 3.4 m-70 -144.32 115.14 7.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.59 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 19.0 t-20 -97.26 -8.39 29.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 12.0 p-10 -97.22 -8.38 30.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 109.299 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -84.98 133.17 29.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.44 1.088 . . . . 0.0 109.341 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' ILE . . . . . 0.782 HD13 ' HB1' ' A' ' 80' ' ' ALA . 1.4 tt -126.13 119.24 53.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.272 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . 0.65 ' HB2' ' HB3' ' A' ' 31' ' ' ALA . 2.0 mt -112.24 154.37 25.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.52 1.138 . . . . 0.0 109.33 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 15.3 t0 -96.51 137.15 36.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 0.0 109.32 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 18.7 m -107.4 -39.72 5.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 110.046 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.58 -10.08 55.96 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.526 1.141 . . . . 0.0 111.015 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 5.8 m120 -62.69 168.37 3.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 0.745 . . . . 0.0 109.284 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 52.3 t0 -49.05 102.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.61 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -76.61 -11.13 59.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.094 . . . . 0.0 109.315 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 2.1 t -63.09 -39.25 94.15 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 110.008 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 19.8 m -61.01 -54.99 38.12 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.556 1.16 . . . . 0.0 110.019 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.821 ' HB2' ' CG2' ' A' ' 29' ' ' VAL . . . -58.26 -51.16 70.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.807 ' CD1' HD12 ' A' ' 77' ' ' ILE . 13.7 m-30 -52.73 -34.81 54.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 110.978 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -67.21 -48.93 66.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.788 HD12 ' N ' ' A' ' 24' ' ' LEU . 3.0 tm? -58.34 -49.1 78.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.32 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . 0.511 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -65.58 -35.57 91.35 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.513 1.133 . . . . 0.0 110.982 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.489 ' HA ' HD21 ' A' ' 70' ' ' LEU . 1.2 m -57.19 -51.11 70.66 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.567 0.804 . . . . 0.0 110.405 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 10.1 t80 -73.02 -31.75 64.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 111.035 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 1.014 HD22 ' HB1' ' A' ' 20' ' ' ALA . 5.2 tt -73.03 -25.94 61.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 109.357 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . 0.643 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 6.4 m-85 -88.72 -31.74 18.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 111.039 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 4.7 pt20 -78.62 -5.89 54.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 110.317 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . 0.448 ' HA ' ' CE ' ' A' ' 60' ' ' LYS . 0.2 OUTLIER -92.08 124.69 36.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.432 1.083 . . . . 0.0 109.278 -179.946 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -150.19 142.59 24.33 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 0.0 109.348 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 64.1 t30 -84.64 -39.75 18.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 109.287 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 53.6 m -66.96 -64.54 0.83 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 110.005 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 17.5 t 63.29 38.08 10.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.545 1.153 . . . . 0.0 108.328 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.7 p-10 -88.41 -25.16 22.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.266 -179.943 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.464 HD23 ' C ' ' A' ' 66' ' ' LEU . 7.2 tt -136.83 125.77 24.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.291 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 44.6 m-85 -70.53 108.06 4.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 110.997 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 17.9 p30 -84.53 136.77 33.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.304 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.8 m -80.64 144.28 32.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 110.408 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.562 HD13 ' HG3' ' A' ' 74' ' ' ARG . 1.0 OUTLIER -72.63 -28.62 62.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 109.318 179.967 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 3.8 m -53.52 -42.03 66.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.428 179.939 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 15.1 tm-20 -55.81 -50.62 70.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.107 . . . . 0.0 110.339 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . 0.643 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -57.96 -51.9 67.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.352 179.938 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 74' ' ' ARG . . . . . 0.562 ' HG3' HD13 ' A' ' 70' ' ' LEU . 29.6 mtp180 -52.93 -32.8 47.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.158 . . . . 0.0 110.286 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . 0.499 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 0.0 OUTLIER -75.93 -32.18 59.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.282 179.986 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -65.69 -51.12 61.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . 0.878 HG21 HD11 ' A' ' 24' ' ' LEU . 1.7 pt -71.42 -44.14 72.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.135 . . . . 0.0 109.291 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . 0.497 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 34.6 tttp -62.48 -32.51 73.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 79' ' ' ASP . . . . . 0.501 ' O ' ' CB ' ' A' ' 83' ' ' SER . 9.7 t70 -75.49 -38.59 59.4 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 80' ' ' ALA . . . . . 0.782 ' HB1' HD13 ' A' ' 40' ' ' ILE . . . -64.28 -50.23 68.69 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 109.261 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 1.032 ' CZ ' HD21 ' A' ' 30' ' ' LEU . 5.3 m-85 -61.38 -45.52 94.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 110.995 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.426 ' CG ' ' O ' ' A' ' 78' ' ' LYS . 7.1 mm-40 -74.03 -24.21 59.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 110.276 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.501 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 5.6 t -73.38 -47.67 40.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.016 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 84' ' ' TYR . . . . . 0.772 ' CE2' HG23 ' A' ' 40' ' ' ILE . 79.8 m-85 -99.43 3.33 45.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 111.018 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 85' ' ' CYS . . . . . 0.489 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -51.71 137.68 24.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 108.299 179.989 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 102.57 -0.91 49.37 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.511 1.132 . . . . 0.0 111.034 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 87' ' ' ILE . . . . . 0.533 HD11 ' HB3' ' A' ' 84' ' ' TYR . 0.5 OUTLIER -124.58 117.39 50.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.491 0.759 . . . . 0.0 109.244 179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 5.6 t70 -113.35 -0.93 14.37 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 10.0 p30 -132.33 150.0 52.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 53.3 t -58.02 113.51 6.63 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 108.311 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.443 ' HD3' ' CD2' ' A' ' 41' ' ' LEU . 18.3 Cg_endo -75.0 -36.28 2.64 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.524 1.802 . . . . 0.0 111.01 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 5.9 tp-100 -58.7 -35.31 72.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 110.304 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 1.7 m -71.83 -35.53 69.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 108.27 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 3.3 m -74.72 -21.25 59.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 110.047 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 26.1 tptp -87.99 -29.91 20.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 63.5 t80 -103.92 116.55 32.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 111.027 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . 0.403 HD13 ' HA ' ' A' ' 97' ' ' ILE . 4.8 mm -93.77 154.3 3.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 109.323 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 4.5 p30 -95.87 102.39 14.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.466 1.104 . . . . 0.0 109.312 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 1.8 t70 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 109.287 -179.986 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 24.0 tp10 . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.249 -0.278 . . . . 0.0 110.249 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -94.79 156.94 16.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.275 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 97.8 mm-40 -66.97 -51.8 50.59 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 110.312 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 31.3 tt0 -56.88 -46.56 81.77 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.101 . . . . 0.0 110.324 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -59.95 -37.73 80.41 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.489 1.118 . . . . 0.0 110.32 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 26.1 t90 -62.73 -33.02 74.28 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.559 1.162 . . . . 0.0 107.983 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.494 ' HA ' ' CD2' ' A' ' 57' ' ' LEU . . . -74.99 -43.3 54.73 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.53 1.144 . . . . 0.0 109.267 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . 0.487 ' CE ' HD12 ' A' ' 40' ' ' ILE . 22.9 mtp -53.36 -19.08 3.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 111.01 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 31.5 mt-30 -51.7 -82.76 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 1.139 . . . . 0.0 110.288 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.588 ' HB ' HD11 ' A' ' 53' ' ' LEU . 7.9 m -55.52 -52.53 63.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 110.377 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.785 HD21 ' CG2' ' A' ' 77' ' ' ILE . 0.8 OUTLIER -40.06 -50.45 2.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.556 1.16 . . . . 0.0 109.293 -179.956 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' MET . . . . . 0.401 ' CE ' HD13 ' A' ' 30' ' ' LEU . 10.4 ttm -70.55 -34.89 72.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 110.982 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.447 ' N ' ' O ' ' A' ' 23' ' ' THR . . . -71.97 -9.0 70.33 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.498 1.124 . . . . 0.0 111.015 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 41.9 t -63.16 -18.67 63.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 0.757 . . . . 0.0 109.99 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 95.87 5.28 59.89 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.434 1.084 . . . . 0.0 111.029 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 1.041 HG21 ' HB2' ' A' ' 50' ' ' ALA . 43.6 t -73.14 -46.57 50.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.444 0.732 . . . . 0.0 109.285 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.629 HD11 ' CE1' ' A' ' 81' ' ' TYR . 25.0 mt -100.11 177.72 5.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.292 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -123.88 135.63 53.84 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 0.0 109.307 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.42 ' NE ' ' HA ' ' A' ' 37' ' ' ASN . 17.2 ttp180 -122.67 150.78 42.23 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.522 1.139 . . . . 0.0 110.319 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.594 ' CB ' ' CD2' ' A' ' 36' ' ' HIS . 16.4 m -83.72 131.68 34.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 108.323 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.456 ' CD ' HG12 ' A' ' 35' ' ' ILE . 0.1 OUTLIER -61.02 -14.71 25.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.112 . . . . 0.0 110.275 -179.977 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' ILE . . . . . 0.456 HG12 ' CD ' ' A' ' 34' ' ' ARG . 2.4 mm -101.73 -11.67 8.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 109.277 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' HIS . . . . . 0.594 ' CD2' ' CB ' ' A' ' 33' ' ' CYS . 0.4 OUTLIER -133.9 108.09 8.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.624 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' ASN . . . . . 0.439 HD22 ' N ' ' A' ' 37' ' ' ASN . 2.0 m-80 -95.88 -8.44 34.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 109.312 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 72.6 m-20 -108.18 24.86 12.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 179.938 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -120.54 152.13 23.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.508 1.13 . . . . 0.0 109.258 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' ILE . . . . . 0.599 ' CG2' ' CE2' ' A' ' 84' ' ' TYR . 0.9 OUTLIER -123.91 120.21 59.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.562 1.164 . . . . 0.0 109.3 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . 0.513 ' O ' HD22 ' A' ' 30' ' ' LEU . 0.5 OUTLIER -120.68 154.03 36.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 109.322 179.97 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 7.6 t70 -85.39 130.34 34.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.339 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 5.2 t -106.41 -53.44 2.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.992 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 101.38 36.49 3.81 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.479 1.112 . . . . 0.0 110.997 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 13.0 m-20 -101.38 177.42 4.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 0.768 . . . . 0.0 109.312 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 39.7 m-20 -48.98 104.87 0.07 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 109.299 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.828 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -76.36 -21.49 56.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.276 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 52.6 m -59.09 -38.85 80.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.45 1.094 . . . . 0.0 110.001 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 9.7 t -64.51 -43.24 94.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 110.011 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 1.041 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -61.06 -50.26 74.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.578 1.174 . . . . 0.0 109.3 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.828 ' CZ ' ' HB1' ' A' ' 47' ' ' ALA . 5.7 m-30 -53.69 -47.28 70.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 110.988 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 33.9 mttm -60.23 -49.29 78.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 1.129 . . . . 0.0 109.303 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.776 HD12 ' HA ' ' A' ' 24' ' ' LEU . 1.6 tm? -59.09 -28.19 66.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 109.245 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . 0.595 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -73.56 -44.45 32.87 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.511 1.132 . . . . 0.0 111.021 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -64.33 -33.69 76.43 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 0.766 . . . . 0.0 110.379 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 3.7 t80 -71.7 -52.2 19.01 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.441 1.088 . . . . 0.0 111.004 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.494 ' CD2' ' HA ' ' A' ' 20' ' ' ALA . 6.0 tp -61.17 -49.35 77.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.275 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . 0.595 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 9.2 m-85 -60.61 -49.23 78.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.452 1.095 . . . . 0.0 111.028 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 66.1 mm-40 -128.7 131.21 47.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.275 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.68 -174.02 0.67 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.463 1.102 . . . . 0.0 109.284 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 4.7 p-10 -52.47 -42.76 64.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.275 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 7.4 p30 -125.01 166.25 16.69 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.447 1.092 . . . . 0.0 109.298 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 40.0 p -162.21 170.13 19.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 109.999 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 12.1 t -74.35 -47.95 31.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 108.289 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . 0.401 ' O ' ' C ' ' A' ' 66' ' ' LEU . 15.2 m-20 -57.04 136.12 56.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.12 . . . . 0.0 109.32 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.704 HD12 ' N ' ' A' ' 67' ' ' PHE . 3.9 pp -40.53 -46.27 2.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.254 -179.95 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . 0.704 ' N ' HD12 ' A' ' 66' ' ' LEU . 14.2 m-85 -166.65 146.75 5.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.086 . . . . 0.0 111.009 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -88.32 137.33 32.42 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -79.23 119.74 22.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 110.414 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.675 HD12 ' O ' ' A' ' 70' ' ' LEU . 6.2 tp -73.2 -20.44 60.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 109.324 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 6.3 m -62.71 -33.1 74.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 110.377 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 93.1 mt-10 -65.11 -51.28 62.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.294 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . 0.576 ' O ' HD13 ' A' ' 77' ' ' ILE . . . -63.14 -52.99 60.26 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.497 1.123 . . . . 0.0 109.303 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 74' ' ' ARG . . . . . 0.497 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 8.6 ptt180 -54.73 -32.2 59.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 110.275 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 70.9 m-20 -76.3 -30.05 57.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 109.267 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.42 -53.63 33.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.269 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . 0.785 ' CG2' HD21 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -70.88 -31.56 45.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.12 . . . . 0.0 109.321 179.956 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . 0.497 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 9.2 tppt? -67.04 -34.29 77.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 1.084 . . . . 0.0 109.291 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 79' ' ' ASP . . . . . 0.415 ' O ' ' N ' ' A' ' 83' ' ' SER . 1.3 t70 -75.55 -50.11 16.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.264 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -58.53 -48.97 79.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.125 . . . . 0.0 109.313 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.631 ' CD1' ' O ' ' A' ' 77' ' ' ILE . 3.4 m-85 -57.7 -49.46 76.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 0.0 111.01 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 14.9 tt0 -70.25 -24.0 62.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 110.301 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.415 ' N ' ' O ' ' A' ' 79' ' ' ASP . 47.7 t -72.37 -47.71 47.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.993 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 84' ' ' TYR . . . . . 0.637 ' O ' HD12 ' A' ' 87' ' ' ILE . 64.5 m-85 -95.65 -1.68 49.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 111.004 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 85' ' ' CYS . . . . . 0.455 ' N ' ' O ' ' A' ' 81' ' ' TYR . 0.1 OUTLIER -44.74 123.65 3.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.105 . . . . 0.0 108.339 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 106.38 -9.59 42.05 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.461 1.101 . . . . 0.0 111.03 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 87' ' ' ILE . . . . . 0.637 HD12 ' O ' ' A' ' 84' ' ' TYR . 4.5 mp -115.81 99.0 7.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.504 0.767 . . . . 0.0 109.31 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -110.76 -28.23 8.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.108 . . . . 0.0 109.309 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -158.5 150.41 21.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.445 1.091 . . . . 0.0 109.326 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 90' ' ' CYS . . . . . 0.486 ' O ' ' CB ' ' A' ' 94' ' ' SER . 0.2 OUTLIER -91.1 142.15 27.05 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 108.309 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.495 ' O ' ' CB ' ' A' ' 95' ' ' LYS . 18.3 Cg_endo -74.97 -17.87 19.27 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.475 1.776 . . . . 0.0 110.961 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 46.0 mt-30 -75.74 -51.11 13.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 0.0 110.288 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 20.3 p -77.17 -32.93 56.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 108.315 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . 0.486 ' CB ' ' O ' ' A' ' 90' ' ' CYS . 40.9 t -69.51 -36.69 76.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.133 . . . . 0.0 110.002 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.495 ' CB ' ' O ' ' A' ' 91' ' ' PRO . 16.4 tptm -78.61 -33.64 47.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 38.8 t80 -71.27 108.81 4.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 0.0 110.996 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 28.9 mt -151.4 135.09 7.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.253 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 16.8 t70 -95.93 102.4 14.2 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.527 1.142 . . . . 0.0 109.291 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 39.5 m-20 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.518 1.137 . . . . 0.0 109.309 179.984 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 8.2 mt-10 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -132.51 149.0 52.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.141 . . . . 0.0 109.288 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 10.6 mt-30 -64.05 -44.45 92.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 110.229 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.408 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 3.9 tp10 -52.19 -39.93 60.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 110.284 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 5.5 tp-100 -58.96 -34.05 71.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.425 1.078 . . . . 0.0 110.307 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 5.0 t90 -62.23 -32.69 73.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.559 1.162 . . . . 0.0 108.015 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.58 ' O ' HD13 ' A' ' 57' ' ' LEU . . . -70.61 -46.87 62.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 109.297 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . 0.448 ' CE ' HD12 ' A' ' 40' ' ' ILE . 0.0 OUTLIER -60.25 -20.43 58.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 111.008 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -46.02 -72.77 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.326 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.722 ' HB ' HD12 ' A' ' 57' ' ' LEU . 87.3 m -68.57 -52.83 27.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.563 1.165 . . . . 0.0 110.422 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.958 HD12 ' HA3' ' A' ' 54' ' ' GLY . 0.8 OUTLIER -36.28 -62.97 0.42 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.451 1.094 . . . . 0.0 109.337 179.96 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' MET . . . . . 0.9 ' N ' HD23 ' A' ' 24' ' ' LEU . 1.6 ptm -70.15 -29.69 66.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 0.0 110.977 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.418 ' N ' ' O ' ' A' ' 23' ' ' THR . . . -65.07 -12.9 56.53 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.542 1.151 . . . . 0.0 110.959 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 93.6 p -63.93 -9.58 16.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 0.776 . . . . 0.0 110.009 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.06 12.75 45.1 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.508 1.13 . . . . 0.0 110.982 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.848 HG21 ' H ' ' A' ' 50' ' ' ALA . 2.1 t -73.53 -46.35 48.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.465 0.744 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.613 HD13 ' HE3' ' A' ' 25' ' ' MET . 6.1 mt -99.1 178.12 5.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -113.24 131.35 55.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.14 . . . . 0.0 109.326 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 34.7 mtm-85 -125.24 148.87 48.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 110.32 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.585 ' CB ' ' CE1' ' A' ' 36' ' ' HIS . 0.7 OUTLIER -90.13 137.95 31.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 108.305 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.403 ' NE ' ' HA ' ' A' ' 34' ' ' ARG . 5.9 mmm180 -73.79 -3.56 29.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.098 . . . . 0.0 110.27 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' ILE . . . . . 0.795 HD12 ' SG ' ' A' ' 93' ' ' CYS . 2.1 mt -99.29 -19.6 5.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' HIS . . . . . 0.585 ' CE1' ' CB ' ' A' ' 33' ' ' CYS . 2.4 p80 -156.01 117.16 3.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 0.0 109.619 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 20.6 t-20 -94.15 -8.53 39.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 109.24 -179.954 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 4.2 p30 -85.38 8.57 18.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 109.331 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.485 ' CG1' ' CD1' ' A' ' 41' ' ' LEU . 0.9 OUTLIER -117.55 145.51 23.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.439 1.087 . . . . 0.0 109.276 -179.976 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' ILE . . . . . 0.647 ' CG2' ' CE2' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -122.22 126.72 74.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.285 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . 0.485 ' CD1' ' CG1' ' A' ' 39' ' ' VAL . 3.8 mp -120.08 137.41 54.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 0.0 109.305 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.461 ' N ' ' O ' ' A' ' 87' ' ' ILE . 0.5 OUTLIER -68.8 122.35 18.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.098 . . . . 0.0 109.31 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 4.4 t -95.47 -54.25 3.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.947 -179.919 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 99.54 29.33 7.07 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.51 1.131 . . . . 0.0 111.019 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 2.6 t-20 -100.31 176.0 5.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 0.754 . . . . 0.0 109.353 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . 0.704 ' O ' HG22 ' A' ' 29' ' ' VAL . 8.8 m-20 -56.17 107.95 0.42 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.528 ' O ' ' CD1' ' A' ' 51' ' ' TYR . . . -76.42 -11.01 59.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.277 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 26.4 t -52.43 -33.72 45.28 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 110.021 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . 0.466 ' HB3' ' CG2' ' A' ' 29' ' ' VAL . 0.6 OUTLIER -64.88 -48.74 73.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.981 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.848 ' H ' HG21 ' A' ' 29' ' ' VAL . . . -68.69 -29.21 67.61 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 109.279 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.528 ' CD1' ' O ' ' A' ' 47' ' ' ALA . 3.3 m-85 -67.49 -42.93 82.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.434 1.084 . . . . 0.0 110.964 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' LYS . . . . . 0.445 ' O ' HG22 ' A' ' 55' ' ' THR . 18.6 tttt -74.93 -49.8 18.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 109.33 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.779 HD12 ' HA ' ' A' ' 24' ' ' LEU . 2.4 tm? -67.19 -27.92 67.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.244 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . 0.958 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -72.02 -55.12 7.4 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.478 1.112 . . . . 0.0 111.014 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.644 ' HB ' HD13 ' A' ' 70' ' ' LEU . 9.8 t -58.15 -38.5 76.72 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 0.746 . . . . 0.0 110.412 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' TYR . . . . . 0.44 ' CE2' ' HG2' ' A' ' 52' ' ' LYS . 1.8 m-85 -67.69 -43.48 80.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.153 . . . . 0.0 111.016 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.828 ' O ' HD23 ' A' ' 57' ' ' LEU . 3.5 tt -73.46 -24.9 60.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.46 1.1 . . . . 0.0 109.31 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . 0.576 ' CD2' ' CB ' ' A' ' 73' ' ' ALA . 4.5 m-85 -85.81 -27.52 25.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.972 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 65.5 mm-40 -145.08 101.65 3.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 110.326 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 26.4 tptp -113.2 -38.36 4.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 1.1 p30 -140.85 175.61 9.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.296 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 65.82 47.21 2.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.283 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 47.9 m -143.59 104.32 4.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 109.971 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 40.1 t -88.04 -52.95 4.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 108.273 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . 0.536 ' HB2' ' CD2' ' A' ' 67' ' ' PHE . 3.7 m120 -107.98 178.64 4.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.454 1.097 . . . . 0.0 109.309 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 4.2 pp -84.42 6.88 21.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.467 1.104 . . . . 0.0 109.305 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . 0.536 ' CD2' ' HB2' ' A' ' 65' ' ' ASN . 7.1 m-85 -38.09 -39.78 0.43 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 111.008 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 15.2 p-10 -57.0 120.43 7.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.278 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.2 m -86.7 119.95 27.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 110.36 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.644 HD13 ' HB ' ' A' ' 55' ' ' THR . 4.3 tp -73.11 -20.39 60.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.276 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 28.4 m -51.85 -31.83 29.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 110.42 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -60.63 -50.59 72.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.108 . . . . 0.0 110.314 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . 0.576 ' CB ' ' CD2' ' A' ' 58' ' ' TYR . . . -64.24 -51.57 63.0 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 109.314 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 74' ' ' ARG . . . . . 0.503 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 37.2 mtm180 -59.95 -29.02 68.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.543 1.152 . . . . 0.0 110.292 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 29.6 t70 -76.1 -33.1 59.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.261 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -65.92 -50.88 62.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 109.267 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . 0.639 HG21 HD11 ' A' ' 24' ' ' LEU . 2.5 pt -71.21 -40.86 74.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.238 -179.934 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . 0.503 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 51.1 tttt -56.48 -49.14 75.55 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 109.287 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 79' ' ' ASP . . . . . . . . . . . . . 74.1 m-20 -68.35 -33.6 74.58 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -60.93 -46.38 90.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.534 ' CZ ' ' CD2' ' A' ' 30' ' ' LEU . 2.8 m-85 -70.22 -39.11 75.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 111.025 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 26.2 mt-10 -66.49 -30.55 70.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 110.318 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 4.1 m -81.22 -47.53 13.28 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.981 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 84' ' ' TYR . . . . . 0.647 ' CE2' ' CG2' ' A' ' 40' ' ' ILE . 39.7 m-85 -93.61 16.7 13.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 111.005 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 85' ' ' CYS . . . . . 0.521 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -67.59 130.91 44.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.151 . . . . 0.0 108.297 179.978 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.86 -32.08 7.41 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.554 1.159 . . . . 0.0 110.984 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 87' ' ' ILE . . . . . 0.461 ' O ' ' N ' ' A' ' 42' ' ' ASP . 23.9 pt -95.93 100.7 11.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.498 0.763 . . . . 0.0 109.353 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 48.8 p30 -110.48 -21.36 12.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 10.4 t70 -158.53 149.59 20.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.12 . . . . 0.0 109.274 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 2.3 m -81.26 142.14 50.53 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 108.321 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 -30.21 7.4 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.477 1.777 . . . . 0.0 111.013 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 76.8 mm-40 -78.44 -49.33 13.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.304 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 93' ' ' CYS . . . . . 0.795 ' SG ' HD12 ' A' ' 35' ' ' ILE . 73.9 m -57.18 -32.94 66.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.115 . . . . 0.0 108.29 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 1.4 t -84.28 -36.55 22.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.992 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 14.0 tppt? -69.85 -15.37 63.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.298 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 25.8 t80 -78.03 108.89 11.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 110.987 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . 0.412 HD13 ' N ' ' A' ' 98' ' ' ASP . 0.0 OUTLIER -74.35 140.07 18.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . 0.412 ' N ' HD13 ' A' ' 97' ' ' ILE . 8.4 t70 -95.86 102.45 14.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . 0.434 ' OD2' ' N ' ' A' ' 99' ' ' ASP . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 109.317 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 51.6 mt-10 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.271 -0.27 . . . . 0.0 110.271 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -77.25 -21.55 53.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.307 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 40.4 tt0 -72.84 -33.43 66.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 110.313 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.418 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 74.7 mm-40 -70.62 -49.89 42.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 110.305 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 8.4 pt20 -61.18 -32.05 71.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 110.294 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' TRP . . . . . 0.428 ' CZ3' HD21 ' A' ' 57' ' ' LEU . 36.7 t90 -67.36 -32.86 74.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 108.004 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.699 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -64.11 -43.81 94.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 49.9 mtp -52.52 -19.32 2.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 111.019 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 20.7 tt0 -38.86 -78.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.142 . . . . 0.0 110.301 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.427 ' O ' ' C ' ' A' ' 24' ' ' LEU . 1.2 m -73.56 -53.9 9.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.454 179.943 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.871 HD11 HG21 ' A' ' 77' ' ' ILE . 2.5 tt -37.64 -62.9 0.5 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' MET . . . . . 0.565 ' N ' HD23 ' A' ' 24' ' ' LEU . 1.4 ptm -73.68 -29.22 62.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.098 . . . . 0.0 111.029 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -66.99 -8.25 48.16 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.463 1.102 . . . . 0.0 110.973 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . 0.964 ' HB2' HD13 ' A' ' 53' ' ' LEU . 2.6 t -63.1 -9.36 10.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 0.751 . . . . 0.0 110.031 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.51 6.56 56.42 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.516 1.135 . . . . 0.0 110.995 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.967 HG21 ' HB2' ' A' ' 50' ' ' ALA . 38.4 t -73.37 -46.04 50.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.531 0.783 . . . . 0.0 109.268 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.881 HD11 ' CE1' ' A' ' 81' ' ' TYR . 82.5 mt -104.85 178.48 4.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.302 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.849 ' HB3' ' HB2' ' A' ' 41' ' ' LEU . . . -122.99 130.69 53.13 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 13.2 ptt180 -125.69 131.05 52.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 110.316 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.572 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 4.1 t -90.15 135.13 33.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 108.258 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 11.8 ptp180 -58.02 -26.14 62.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.544 1.153 . . . . 0.0 110.306 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' ILE . . . . . 0.634 HG23 ' CE1' ' A' ' 36' ' ' HIS . 3.7 tt -88.22 -19.73 7.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 0.0 109.335 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' HIS . . . . . 0.634 ' CE1' HG23 ' A' ' 35' ' ' ILE . 3.3 m-70 -123.04 103.87 8.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 109.61 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 7.5 m-80 -96.01 -26.5 15.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.258 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 5.9 t70 -93.56 17.81 11.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.123 . . . . 0.0 109.306 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.401 ' CG2' ' HB3' ' A' ' 36' ' ' HIS . 72.3 t -120.09 136.03 58.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.279 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' ILE . . . . . 0.808 HG23 ' CD2' ' A' ' 84' ' ' TYR . 0.0 OUTLIER -126.09 125.07 67.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.461 1.1 . . . . 0.0 109.28 -179.967 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . 0.849 ' HB2' ' HB3' ' A' ' 31' ' ' ALA . 1.6 mt -108.81 143.44 37.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.43 ' HA ' HD23 ' A' ' 30' ' ' LEU . 3.8 t0 -107.45 123.71 48.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.256 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 9.6 t -96.31 -33.62 11.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 110.006 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.48 29.81 5.83 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.474 1.109 . . . . 0.0 110.999 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 3.5 m-20 -82.92 176.25 9.43 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 0.747 . . . . 0.0 109.285 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 12.3 m-20 -50.59 103.29 0.05 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.82 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -76.49 -28.65 56.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 5.7 p -54.77 -43.9 73.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.436 1.085 . . . . 0.0 109.991 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.5 t -62.35 -50.45 71.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.02 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.967 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -54.96 -43.9 73.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.145 . . . . 0.0 109.316 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.82 ' CZ ' ' HB1' ' A' ' 47' ' ' ALA . 8.4 m-30 -57.99 -47.18 83.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.105 . . . . 0.0 110.969 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 13.5 tptm -59.46 -49.59 77.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.964 HD13 ' HB2' ' A' ' 27' ' ' SER . 1.0 OUTLIER -62.1 -32.87 73.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 0.0 109.283 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . 0.811 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -68.25 -46.05 66.76 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.523 1.139 . . . . 0.0 110.974 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.976 ' CG2' HD13 ' A' ' 70' ' ' LEU . 0.6 OUTLIER -63.66 -34.06 77.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 0.777 . . . . 0.0 110.407 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 4.1 m-30 -67.27 -51.37 53.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 111.007 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.428 HD21 ' CZ3' ' A' ' 19' ' ' TRP . 10.0 tt -64.17 -49.39 72.28 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . 0.712 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 9.2 m-85 -63.01 -29.39 70.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 110.965 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 46.7 mm-40 -127.06 99.51 5.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 110.263 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.21 -34.55 10.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 109.306 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -73.05 142.43 47.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 0.0 109.326 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 3.3 p-10 -114.45 -6.31 12.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 109.329 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 10.8 t -63.15 -23.61 67.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.986 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 9.1 t 56.51 32.96 21.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.115 . . . . 0.0 108.274 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 20.5 m120 -48.59 -52.4 23.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 0.0 109.288 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -114.79 142.23 46.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 109.332 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 21.8 m-85 -65.06 103.39 0.74 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 110.936 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . 0.414 ' ND2' ' C ' ' A' ' 68' ' ' ASN . 0.6 OUTLIER -86.99 143.39 27.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 179.946 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -102.49 119.95 39.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 110.399 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.976 HD13 ' CG2' ' A' ' 55' ' ' THR . 0.7 OUTLIER -73.02 -35.21 66.74 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.974 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 1.5 m -51.99 -31.97 31.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.418 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 11.1 tp10 -60.25 -50.61 72.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 110.325 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . 0.712 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -67.37 -51.49 51.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 109.314 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 74' ' ' ARG . . . . . 0.497 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 22.0 ttm180 -57.95 -29.32 65.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.107 . . . . 0.0 110.335 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 42.2 m-20 -75.95 -38.37 57.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.286 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -59.73 -51.63 68.93 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.459 1.099 . . . . 0.0 109.296 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . 0.871 HG21 HD11 ' A' ' 24' ' ' LEU . 3.6 pt -70.18 -53.04 25.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.336 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . 0.497 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 0.1 OUTLIER -50.39 -34.48 24.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 109.304 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 79' ' ' ASP . . . . . 0.499 ' O ' ' CB ' ' A' ' 83' ' ' SER . 11.5 t0 -76.73 -35.72 57.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 109.287 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -65.33 -41.7 93.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.304 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.881 ' CE1' HD11 ' A' ' 30' ' ' LEU . 4.6 m-85 -72.21 -43.22 64.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 110.995 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 31.4 tt0 -74.23 -24.06 59.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.561 1.163 . . . . 0.0 110.322 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.499 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 18.3 t -75.94 -47.66 24.3 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.123 . . . . 0.0 109.975 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 84' ' ' TYR . . . . . 0.808 ' CD2' HG23 ' A' ' 40' ' ' ILE . 73.8 m-85 -100.45 7.68 44.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 111.016 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 85' ' ' CYS . . . . . 0.493 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -51.64 135.98 27.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.55 1.156 . . . . 0.0 108.29 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 102.86 0.07 48.64 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.485 1.116 . . . . 0.0 110.984 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 87' ' ' ILE . . . . . 0.462 ' CD1' ' HB3' ' A' ' 84' ' ' TYR . 0.4 OUTLIER -126.52 116.53 45.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.453 0.737 . . . . 0.0 109.305 -179.976 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -110.3 -0.94 17.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.551 1.157 . . . . 0.0 109.306 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 32.9 m-20 -158.18 139.88 13.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.132 . . . . 0.0 109.32 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 21.1 p -65.0 120.65 68.65 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 108.291 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -18.69 18.59 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.468 1.773 . . . . 0.0 110.991 179.942 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -57.44 -46.87 83.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 110.311 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 1.5 m -56.61 -33.34 66.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 108.348 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 1.7 t -73.62 -36.3 65.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 110.04 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.57 -17.42 60.06 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 109.287 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 5.5 m-85 -118.27 -178.82 3.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 111.015 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 17.1 pt -98.27 147.69 6.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 109.297 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 29.5 t70 -95.88 102.48 14.28 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.535 1.147 . . . . 0.0 109.292 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.096 . . . . 0.0 109.355 -179.993 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 7.0 tt0 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.308 -0.256 . . . . 0.0 110.308 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 45.1 m-20 -90.3 12.81 17.1 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.108 . . . . 0.0 109.334 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 6.0 tt0 -69.71 -45.25 68.66 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.437 1.086 . . . . 0.0 110.303 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.509 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 8.1 pt-20 -71.03 -35.13 71.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.286 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 22.6 mt-30 -58.68 -52.27 66.41 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.109 . . . . 0.0 110.274 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 25.9 t90 -55.48 -33.25 63.52 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.509 ' HB3' ' O ' ' A' ' 17' ' ' GLU . . . -67.44 -43.4 81.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.271 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . 0.557 ' HE1' ' HB1' ' A' ' 80' ' ' ALA . 0.6 OUTLIER -50.57 -30.85 14.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 111.006 -179.946 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -39.8 -73.79 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.456 1.098 . . . . 0.0 110.298 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.85 HG21 HD22 ' A' ' 57' ' ' LEU . 5.1 t -72.11 -55.37 7.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 1.167 . . . . 0.0 110.409 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.648 ' HA ' HD11 ' A' ' 53' ' ' LEU . 7.8 tt -37.24 -66.48 0.24 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.522 1.139 . . . . 0.0 109.309 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' MET . . . . . 0.81 ' HB2' HD12 ' A' ' 30' ' ' LEU . 0.3 OUTLIER -73.53 -23.91 60.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.527 1.142 . . . . 0.0 110.98 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -67.32 -8.66 51.88 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.475 1.109 . . . . 0.0 110.988 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . 0.48 ' HB3' HD21 ' A' ' 53' ' ' LEU . 4.2 p -60.82 -13.13 13.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.559 0.799 . . . . 0.0 110.006 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 97.33 2.48 58.99 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.473 1.108 . . . . 0.0 111.02 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.453 ' HB ' ' HB2' ' A' ' 50' ' ' ALA . 3.9 t -73.28 -46.12 50.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.488 0.757 . . . . 0.0 109.29 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.917 HD11 ' CE1' ' A' ' 81' ' ' TYR . 90.9 mt -95.78 177.61 5.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 109.285 -179.953 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -130.52 137.26 49.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.27 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -124.95 148.23 48.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 110.323 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.693 ' CB ' ' CE1' ' A' ' 36' ' ' HIS . 0.1 OUTLIER -72.89 138.31 46.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.095 . . . . 0.0 108.261 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.409 ' NH1' ' HB3' ' A' ' 34' ' ' ARG . 3.2 ptp180 -70.63 -6.0 33.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 110.353 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' ILE . . . . . . . . . . . . . 13.7 mt -100.47 -16.49 7.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' HIS . . . . . 0.693 ' CE1' ' CB ' ' A' ' 33' ' ' CYS . 2.1 p80 -157.91 128.84 6.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 109.597 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 1.1 m120 -97.42 -8.17 30.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 109.344 179.94 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 68.9 m-20 -79.67 1.47 26.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 109.273 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.639 HG21 ' ND1' ' A' ' 36' ' ' HIS . 90.7 t -101.36 149.47 6.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.553 1.158 . . . . 0.0 109.252 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' ILE . . . . . 0.701 ' CG2' ' CE1' ' A' ' 84' ' ' TYR . 0.6 OUTLIER -125.84 128.75 72.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.095 . . . . 0.0 109.309 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 3.7 mt -129.51 162.58 27.83 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 0.0 109.276 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -97.28 136.53 37.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 109.262 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 3.9 t -107.0 -45.48 4.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 110.038 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 101.2 36.43 3.88 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.534 1.146 . . . . 0.0 111.022 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 2.3 m-80 -112.0 165.47 12.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.539 0.788 . . . . 0.0 109.314 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 8.0 t0 -50.22 99.66 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 109.279 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.905 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -71.19 -11.54 60.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.496 1.123 . . . . 0.0 109.287 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 1.5 m -56.93 -42.47 80.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 110.025 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 22.9 t -61.66 -54.63 40.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.989 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.453 ' HB2' ' HB ' ' A' ' 29' ' ' VAL . . . -53.51 -43.7 68.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.255 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.905 ' CZ ' ' HB1' ' A' ' 47' ' ' ALA . 8.5 m-30 -68.34 -27.98 66.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 111.02 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 26.9 ttmt -70.73 -50.47 35.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.113 . . . . 0.0 109.305 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.809 ' C ' HD12 ' A' ' 53' ' ' LEU . 0.3 OUTLIER -73.53 -28.29 61.8 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . 0.631 ' CA ' HD12 ' A' ' 24' ' ' LEU . . . -70.06 -52.11 20.17 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.489 1.118 . . . . 0.0 110.974 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.817 HG23 ' O ' ' A' ' 51' ' ' TYR . 43.3 p -63.76 -43.53 96.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 0.783 . . . . 0.0 110.397 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 20.3 t80 -58.8 -49.9 75.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 110.969 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.85 HD22 HG21 ' A' ' 23' ' ' THR . 1.2 tp -68.37 -35.16 77.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 0.0 109.277 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . 0.517 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 1.1 m-85 -63.49 -41.8 98.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 111.005 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 17.6 mm100 -147.88 133.91 19.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 110.309 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 27.5 mmtm -71.35 140.16 50.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 51.8 t0 -61.7 -19.41 62.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.135 . . . . 0.0 109.306 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 7.6 t-20 -60.29 -42.76 96.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 0.0 109.288 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 9.9 p -62.64 142.06 58.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.113 . . . . 0.0 109.982 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 94.7 m -74.93 -11.23 60.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 108.313 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 11.7 t-20 66.14 45.0 2.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 109.324 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.512 ' H ' HD23 ' A' ' 66' ' ' LEU . 1.3 pt? -91.81 -35.43 14.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.291 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 11.9 t80 -90.2 -49.15 6.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 0.0 111.016 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -92.08 143.19 26.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 0.0 109.267 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.1 p -107.56 129.88 54.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 0.0 110.403 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.807 HD21 ' HB ' ' A' ' 55' ' ' THR . 0.8 OUTLIER -67.83 -32.4 72.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.308 179.955 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 14.7 m -57.47 -33.76 68.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 110.403 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -59.45 -50.52 73.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 110.327 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -62.14 -45.37 93.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 0.0 109.312 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 74' ' ' ARG . . . . . . . . . . . . . 43.6 ttt180 -53.69 -43.68 69.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 110.282 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . 0.49 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 11.8 t70 -75.87 -31.44 59.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -59.42 -51.29 70.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.33 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . 0.62 ' CD1' HD11 ' A' ' 24' ' ' LEU . 4.1 mt -72.13 -52.86 22.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 109.281 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 5.0 tppt? -53.59 -29.04 35.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 79' ' ' ASP . . . . . 0.49 ' CB ' ' O ' ' A' ' 75' ' ' ASP . 4.0 t70 -73.56 -48.96 28.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 80' ' ' ALA . . . . . 0.557 ' HB1' ' HE1' ' A' ' 21' ' ' MET . . . -58.59 -45.16 89.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 109.313 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.917 ' CE1' HD11 ' A' ' 30' ' ' LEU . 6.1 m-85 -60.97 -47.93 84.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 110.999 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 23.4 tp10 -70.66 -24.44 62.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 110.259 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 33.4 t -67.95 -47.74 67.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.03 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 84' ' ' TYR . . . . . 0.701 ' CE1' ' CG2' ' A' ' 40' ' ' ILE . 73.6 m-85 -98.01 -3.84 37.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 111.041 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 85' ' ' CYS . . . . . 0.462 ' N ' ' O ' ' A' ' 81' ' ' TYR . 1.3 t -48.76 142.22 6.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.128 . . . . 0.0 108.297 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 100.92 2.95 55.06 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.487 1.117 . . . . 0.0 110.985 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 87' ' ' ILE . . . . . 0.559 HD11 ' HB3' ' A' ' 84' ' ' TYR . 1.2 pt -126.51 114.2 36.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.526 0.78 . . . . 0.0 109.339 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -97.36 -14.0 21.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 40.4 m-20 -151.52 130.12 12.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 109.293 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 90' ' ' CYS . . . . . 0.435 ' O ' ' SG ' ' A' ' 90' ' ' CYS . 0.0 OUTLIER -51.33 107.06 0.74 Allowed Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.538 1.149 . . . . 0.0 108.314 179.956 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.451 ' O ' ' N ' ' A' ' 95' ' ' LYS . 18.3 Cg_endo -74.99 -17.21 19.74 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.503 1.791 . . . . 0.0 110.998 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 2.9 tp-100 -57.08 -28.15 62.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 110.286 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 1.7 m -76.48 -33.22 58.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 108.275 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 1.5 t -89.96 -9.11 49.99 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 109.995 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 91' ' ' PRO . 3.0 mmmp? -94.59 -32.9 13.23 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.137 . . . . 0.0 109.358 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 8.7 t80 -119.44 -178.75 3.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 110.989 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 67.5 mt -64.84 152.14 9.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.538 1.149 . . . . 0.0 109.335 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 4.1 t0 -95.99 102.46 14.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.139 . . . . 0.0 109.251 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 1.2 p30 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.45 1.094 . . . . 0.0 109.286 179.978 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 9.1 mp0 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.286 -0.264 . . . . 0.0 110.286 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 44.4 m-20 -145.46 161.44 39.69 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.343 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . 0.411 ' CD ' ' N ' ' A' ' 16' ' ' GLN . 10.6 mp0 -68.02 -42.87 80.0 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 110.303 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.821 ' OE1' ' HB1' ' A' ' 76' ' ' ALA . 0.0 OUTLIER -57.36 -48.63 78.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.567 1.167 . . . . 0.0 110.311 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 12.0 tt0 -56.1 -31.51 63.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 0.0 110.295 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 8.9 t90 -70.61 -47.57 59.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 0.0 108.033 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -56.84 -29.58 62.97 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.118 . . . . 0.0 109.342 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . 0.437 ' CE ' HD12 ' A' ' 40' ' ' ILE . 1.2 ttm -55.56 -18.83 8.29 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 1.109 . . . . 0.0 110.989 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.421 ' C ' ' O ' ' A' ' 21' ' ' MET . 1.4 pt20 -37.59 -63.82 0.43 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 110.328 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.497 ' HB ' HD13 ' A' ' 57' ' ' LEU . 1.9 m -78.19 -59.03 2.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 110.392 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.788 HD12 ' CA ' ' A' ' 54' ' ' GLY . 7.9 tt -34.45 -65.19 0.21 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 109.335 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' MET . . . . . 0.681 ' HE2' ' HB2' ' A' ' 30' ' ' LEU . 6.8 ttm -73.58 -32.65 64.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 110.968 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -55.87 -16.5 12.65 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.485 1.115 . . . . 0.0 110.948 -179.943 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 30.6 t -62.6 -12.58 23.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 0.744 . . . . 0.0 110.036 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 89.54 21.08 41.87 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.496 1.123 . . . . 0.0 110.994 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.798 HG21 ' N ' ' A' ' 50' ' ' ALA . 16.2 t -73.25 -46.15 51.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.475 0.75 . . . . 0.0 109.269 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.697 HD11 ' CE1' ' A' ' 81' ' ' TYR . 17.2 mt -99.21 178.19 4.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 109.292 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -112.01 137.94 49.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -125.15 131.14 53.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 110.3 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.54 ' CB ' ' CE1' ' A' ' 36' ' ' HIS . 0.7 OUTLIER -66.14 127.35 31.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 108.303 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.653 ' HD2' HD12 ' A' ' 35' ' ' ILE . 0.0 OUTLIER -60.93 -16.05 37.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 110.3 179.985 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' ILE . . . . . 0.653 HD12 ' HD2' ' A' ' 34' ' ' ARG . 3.0 mp -86.26 -19.45 8.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 109.34 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' HIS . . . . . 0.54 ' CE1' ' CB ' ' A' ' 33' ' ' CYS . 2.7 p80 -159.54 116.77 2.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.658 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 1.6 p-10 -93.26 -8.27 42.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 27.1 m-20 -81.23 3.36 24.11 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.467 1.105 . . . . 0.0 109.283 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.408 HG23 ' HB2' ' A' ' 36' ' ' HIS . 21.1 t -109.63 155.69 10.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 109.256 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' ILE . . . . . 0.666 HG23 ' CG ' ' A' ' 84' ' ' TYR . 0.5 OUTLIER -124.72 115.28 43.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.29 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 11.7 mt -113.79 140.0 48.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.266 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.431 ' N ' ' O ' ' A' ' 87' ' ' ILE . 0.1 OUTLIER -59.33 127.37 31.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 -179.976 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' SER . . . . . 0.447 ' H ' HD23 ' A' ' 30' ' ' LEU . 13.5 t -92.07 -52.83 4.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 110.021 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 101.94 -4.05 52.56 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.572 1.17 . . . . 0.0 111.026 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 6.8 m120 -81.9 167.14 19.27 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.527 0.781 . . . . 0.0 109.289 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 54.9 m-20 -51.78 108.89 0.31 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 109.256 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.559 ' CB ' ' CZ ' ' A' ' 51' ' ' TYR . . . -75.96 -12.32 60.12 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . 0.498 ' HA ' ' CD2' ' A' ' 51' ' ' TYR . 27.8 p -53.18 -31.72 44.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.135 . . . . 0.0 110.013 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.26 -46.14 81.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.438 1.086 . . . . 0.0 110.021 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.798 ' N ' HG21 ' A' ' 29' ' ' VAL . . . -64.57 -33.04 74.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.535 1.147 . . . . 0.0 109.342 179.935 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.559 ' CZ ' ' CB ' ' A' ' 47' ' ' ALA . 6.2 m-30 -71.69 -44.6 63.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 111.017 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 22.5 mtmm -64.92 -50.85 64.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.133 . . . . 0.0 109.324 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.472 HD11 HG22 ' A' ' 23' ' ' THR . 2.6 tm? -72.25 -30.01 64.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.1 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . 0.788 ' CA ' HD12 ' A' ' 24' ' ' LEU . . . -65.34 -48.73 66.22 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.458 1.098 . . . . 0.0 111.022 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 1.0 HG23 HD21 ' A' ' 70' ' ' LEU . 1.2 m -68.94 -37.35 78.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 0.778 . . . . 0.0 110.414 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 89.5 t80 -58.61 -46.29 87.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.142 . . . . 0.0 110.994 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.663 ' C ' HD23 ' A' ' 57' ' ' LEU . 3.2 tt -76.0 -49.4 17.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 1.1 . . . . 0.0 109.36 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . 0.608 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 3.2 m-85 -51.12 -38.92 54.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 0.0 111.036 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 16.6 tt0 -102.43 122.44 44.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 110.298 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -164.76 174.78 10.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.148 . . . . 0.0 109.308 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 2.2 p30 46.86 30.36 1.2 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.315 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 12.5 p-10 -50.99 112.51 0.73 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.14 . . . . 0.0 109.289 -179.968 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 6.9 t -112.9 -3.43 14.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 109.94 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 4.4 m 64.13 33.58 11.79 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.491 1.119 . . . . 0.0 108.306 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 34.6 t30 -90.42 -52.73 4.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.328 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.463 ' HA ' HD23 ' A' ' 66' ' ' LEU . 13.0 mt -134.12 114.19 12.87 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.494 1.122 . . . . 0.0 109.302 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 9.0 t80 -61.83 116.44 4.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.13 . . . . 0.0 111.0 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 63.8 t30 -89.65 134.22 34.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 109.29 -179.943 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.7 m -78.15 121.44 24.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.155 . . . . 0.0 110.395 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 1.0 HD21 HG23 ' A' ' 55' ' ' THR . 0.3 OUTLIER -71.15 -34.91 71.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 0.0 109.259 -179.969 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 3.7 m -52.0 -35.3 46.18 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.532 1.145 . . . . 0.0 110.411 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 13.1 tm-20 -59.83 -49.07 79.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.296 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -60.2 -51.05 71.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.292 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 74' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.27 -36.38 63.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 110.286 -179.941 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . 0.451 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 9.5 t70 -74.58 -30.67 61.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.543 1.152 . . . . 0.0 109.322 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.821 ' HB1' ' OE1' ' A' ' 17' ' ' GLU . . . -67.44 -39.51 85.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . 0.667 HG12 HD11 ' A' ' 24' ' ' LEU . 7.1 mt -78.5 -42.29 25.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.313 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . 0.484 ' O ' ' CG ' ' A' ' 82' ' ' GLU . 0.5 OUTLIER -68.19 -28.36 67.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.122 . . . . 0.0 109.27 -179.969 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 79' ' ' ASP . . . . . 0.491 ' O ' ' CB ' ' A' ' 83' ' ' SER . 6.8 t70 -75.99 -50.66 14.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 80' ' ' ALA . . . . . 0.405 ' HB1' ' CE ' ' A' ' 21' ' ' MET . . . -62.42 -39.9 94.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.092 . . . . 0.0 109.285 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.697 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.6 m-85 -70.81 -52.26 21.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 111.031 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.484 ' CG ' ' O ' ' A' ' 78' ' ' LYS . 10.4 mm-40 -66.63 -23.69 66.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 110.317 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.491 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 16.4 t -78.19 -47.65 17.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.545 1.153 . . . . 0.0 110.033 179.93 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 84' ' ' TYR . . . . . 0.666 ' CG ' HG23 ' A' ' 40' ' ' ILE . 28.2 m-85 -94.19 5.63 51.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 111.0 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 85' ' ' CYS . . . . . 0.512 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.1 OUTLIER -70.29 142.24 52.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.521 1.138 . . . . 0.0 108.259 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 108.2 -12.76 37.12 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.542 1.151 . . . . 0.0 111.001 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 87' ' ' ILE . . . . . 0.489 ' CD1' ' O ' ' A' ' 84' ' ' TYR . 0.1 OUTLIER -126.52 102.29 9.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.506 0.768 . . . . 0.0 109.341 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 14.2 p30 -98.42 -20.9 16.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 25.0 p30 -158.55 150.07 20.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 2.8 m -78.47 142.43 62.36 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 108.249 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 -29.04 8.54 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.508 1.793 . . . . 0.0 110.974 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 12.0 tp-100 -78.64 -39.17 37.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 110.285 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 69.4 m -62.53 -38.6 90.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 108.324 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 3.9 t -79.0 -33.46 44.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 110.007 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -68.55 -25.73 65.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.258 -179.946 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 1.3 t80 -105.32 110.36 22.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 111.015 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 8.0 mt -120.27 138.07 52.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 109.292 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -95.92 102.51 14.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 109.26 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 7.8 t70 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.145 . . . . 0.0 109.293 179.994 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 7.2 pt-20 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.312 -0.255 . . . . 0.0 110.312 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER 43.87 38.65 2.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 14.2 tt0 -64.92 -46.44 81.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.263 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 41.3 mt-10 -51.23 -34.85 34.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.439 1.087 . . . . 0.0 110.34 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.4 mp0 -63.91 -31.35 72.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.141 . . . . 0.0 110.314 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 16.8 t90 -53.98 -32.9 55.46 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.469 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -60.81 -49.34 77.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 109.301 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . 0.747 ' HE1' ' SD ' ' A' ' 25' ' ' MET . 33.3 mtp -50.34 -24.94 3.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 111.032 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 5.6 tp-100 -39.03 -77.52 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 0.0 110.307 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -61.58 -45.5 93.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 110.376 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.568 ' CD1' ' CA ' ' A' ' 54' ' ' GLY . 0.4 OUTLIER -40.67 -73.84 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.435 1.084 . . . . 0.0 109.278 -179.989 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' MET . . . . . 0.747 ' SD ' ' HE1' ' A' ' 21' ' ' MET . 13.6 mtp -56.14 -33.46 65.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 110.996 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -66.23 -16.95 65.41 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.546 1.154 . . . . 0.0 111.04 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . 0.925 ' CB ' HD13 ' A' ' 53' ' ' LEU . 1.1 p -65.46 -21.52 66.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.552 0.795 . . . . 0.0 110.007 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 96.98 15.48 39.03 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.494 1.121 . . . . 0.0 110.969 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.961 HG11 ' HB2' ' A' ' 50' ' ' ALA . 28.1 t -73.72 -47.31 44.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.506 0.768 . . . . 0.0 109.291 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.526 ' CD1' ' CZ ' ' A' ' 81' ' ' TYR . 13.2 mt -106.83 177.89 4.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -116.57 139.86 50.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.464 1.103 . . . . 0.0 109.239 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 7.3 mtp180 -124.72 155.57 39.06 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.463 1.102 . . . . 0.0 110.298 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.473 ' CB ' ' CE1' ' A' ' 36' ' ' HIS . 1.2 m -65.99 138.59 57.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 108.243 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 13.2 ptp180 -71.4 -5.33 31.9 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.441 1.088 . . . . 0.0 110.283 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' ILE . . . . . 0.792 HD12 ' SG ' ' A' ' 93' ' ' CYS . 10.6 mt -105.69 -18.81 6.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.12 . . . . 0.0 109.351 179.937 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' HIS . . . . . 0.473 ' CE1' ' CB ' ' A' ' 33' ' ' CYS . 1.0 OUTLIER -152.37 126.37 9.09 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.494 1.121 . . . . 0.0 109.608 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -97.76 -7.78 29.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 16.6 t70 -79.46 1.42 25.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.562 1.164 . . . . 0.0 109.29 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.419 HG11 ' HB2' ' A' ' 33' ' ' CYS . 2.4 p -104.86 155.6 6.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 0.0 109.316 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' ILE . . . . . 0.638 HG21 ' CE2' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -123.29 130.31 74.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.105 . . . . 0.0 109.317 -179.988 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . 0.505 HD23 ' O ' ' A' ' 40' ' ' ILE . 0.6 OUTLIER -136.96 141.6 42.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 109.269 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.459 ' HA ' ' CD2' ' A' ' 30' ' ' LEU . 8.9 m-20 -59.44 131.16 50.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.125 . . . . 0.0 109.344 179.942 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 48.1 t -96.56 -27.22 14.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.14 . . . . 0.0 110.007 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 88.25 21.07 46.65 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.536 1.148 . . . . 0.0 110.996 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 12.4 t-20 -113.82 163.69 14.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 0.774 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 16.2 m-20 -55.3 115.84 2.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.3 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.613 ' HB1' ' CE1' ' A' ' 51' ' ' TYR . . . -71.97 -17.49 62.06 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 109.331 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . 0.536 ' HA ' ' CD2' ' A' ' 51' ' ' TYR . 39.0 m -52.89 -32.59 45.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 0.0 109.994 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.8 m -62.29 -55.06 31.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.465 1.103 . . . . 0.0 109.971 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.961 ' HB2' HG11 ' A' ' 29' ' ' VAL . . . -58.39 -41.4 84.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.289 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 1.015 ' O ' HG23 ' A' ' 55' ' ' THR . 9.2 m-30 -55.02 -43.43 73.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.128 . . . . 0.0 111.013 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.88 -44.26 81.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.457 1.098 . . . . 0.0 109.315 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.934 HD12 ' HA ' ' A' ' 50' ' ' ALA . 1.5 mt -62.81 -32.49 73.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.266 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . 0.6 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -76.09 -41.81 26.06 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.536 1.147 . . . . 0.0 110.99 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 1.015 HG23 ' O ' ' A' ' 51' ' ' TYR . 41.7 p -61.52 -36.33 80.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 0.79 . . . . 0.0 110.45 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' TYR . . . . . 0.43 ' CD1' ' N ' ' A' ' 57' ' ' LEU . 1.8 t80 -73.71 -52.33 13.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 0.0 110.959 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.885 ' O ' HD22 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -57.69 -49.52 76.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.547 1.154 . . . . 0.0 109.335 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . 0.805 ' N ' HD13 ' A' ' 57' ' ' LEU . 9.7 m-85 -60.91 -52.15 66.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 110.992 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . 0.424 ' CG ' HD22 ' A' ' 66' ' ' LEU . 6.7 tt0 -92.1 103.31 15.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 110.266 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -146.13 104.79 3.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 32.5 m-20 -167.25 168.36 13.42 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 109.328 179.948 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 55.5 m-80 -104.26 -9.48 18.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 -179.952 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 48.1 t -125.03 172.31 9.54 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 109.997 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 86.8 m -95.06 16.36 16.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 108.29 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . 0.408 HD22 ' N ' ' A' ' 65' ' ' ASN . 1.6 m-80 -75.14 -9.77 58.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 109.302 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.532 ' C ' HD12 ' A' ' 66' ' ' LEU . 2.1 pp -53.29 131.53 37.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.44 1.088 . . . . 0.0 109.276 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 81.9 m-85 -98.19 -18.32 18.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 111.007 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 6.1 t-20 -60.51 130.08 44.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.288 -179.937 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.1 p -91.83 138.71 31.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.429 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.584 HD12 ' NH2' ' A' ' 74' ' ' ARG . 0.2 OUTLIER -67.5 -43.69 80.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.275 -179.951 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 19.1 m -52.69 -33.06 45.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.439 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 20.0 mm-40 -72.98 -31.21 64.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 110.345 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . 0.621 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -69.22 -51.45 37.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 109.335 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 74' ' ' ARG . . . . . 0.584 ' NH2' HD12 ' A' ' 70' ' ' LEU . 5.3 ptp180 -66.48 -32.68 74.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 110.275 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . 0.453 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 23.2 t70 -75.94 -31.45 59.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.149 . . . . 0.0 109.278 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -68.01 -45.21 74.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . 0.535 ' CG2' HD21 ' A' ' 24' ' ' LEU . 10.7 mt -74.25 -39.58 49.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.279 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . 0.443 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 15.7 tptm -70.48 -28.97 65.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.563 1.164 . . . . 0.0 109.317 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 79' ' ' ASP . . . . . 0.492 ' O ' ' CB ' ' A' ' 83' ' ' SER . 5.7 m-20 -70.9 -50.8 31.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 109.281 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -64.19 -49.7 70.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.343 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.526 ' CZ ' ' CD1' ' A' ' 30' ' ' LEU . 4.7 m-85 -60.01 -45.77 91.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.973 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.443 ' CB ' ' O ' ' A' ' 78' ' ' LYS . 8.8 tp10 -74.76 -24.09 58.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.321 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.492 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 12.6 t -78.48 -24.79 45.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 109.986 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 84' ' ' TYR . . . . . 0.638 ' CE2' HG21 ' A' ' 40' ' ' ILE . 35.9 m-85 -112.61 -6.3 13.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 0.0 111.01 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 85' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 81' ' ' TYR . 21.5 p -48.08 140.57 6.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 108.292 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 101.41 -23.88 33.63 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.468 1.105 . . . . 0.0 110.974 179.95 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 87' ' ' ILE . . . . . 0.46 ' CD1' ' O ' ' A' ' 84' ' ' TYR . 4.5 mp -89.86 133.45 31.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.52 0.776 . . . . 0.0 109.303 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -116.14 -38.87 3.51 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.133 . . . . 0.0 109.302 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -149.41 139.42 22.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 90' ' ' CYS . . . . . 0.408 ' HA ' ' HD3' ' A' ' 91' ' ' PRO . 0.5 OUTLIER -66.97 138.28 95.03 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.14 . . . . 0.0 108.293 -179.949 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.408 ' HD3' ' HA ' ' A' ' 90' ' ' CYS . 18.3 Cg_endo -75.06 -22.32 14.83 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.507 1.793 . . . . 0.0 110.998 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 15.9 mt-30 -57.38 -22.74 44.71 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.485 1.116 . . . . 0.0 110.293 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 93' ' ' CYS . . . . . 0.792 ' SG ' HD12 ' A' ' 35' ' ' ILE . 1.3 m -76.14 -36.22 58.89 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 108.253 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 49.3 p -83.34 -16.49 45.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 110.009 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.17 -32.24 17.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.128 . . . . 0.0 109.328 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 9.1 t80 -128.56 134.05 48.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 111.022 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . 0.491 HD12 ' C ' ' A' ' 97' ' ' ILE . 1.6 pp -67.72 161.29 3.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.327 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 23.4 t0 -95.93 102.45 14.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 109.249 -179.927 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 35.4 p-10 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.308 -179.998 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.242 -0.281 . . . . 0.0 110.242 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -104.86 154.52 19.94 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.108 . . . . 0.0 109.27 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 23.9 mm100 -66.25 -35.75 81.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.289 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.45 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 3.0 mp0 -51.38 -52.04 49.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.096 . . . . 0.0 110.328 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 62.2 tt0 -56.2 -37.17 69.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 110.322 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 10.2 t90 -62.4 -34.02 75.91 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.122 . . . . 0.0 108.023 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.45 ' HB3' ' O ' ' A' ' 17' ' ' GLU . . . -68.11 -48.51 65.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 0.0 109.255 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . 0.468 ' O ' ' CG ' ' A' ' 25' ' ' MET . 73.0 mtp -51.0 -34.59 29.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.976 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.414 ' O ' ' N ' ' A' ' 26' ' ' GLY . 15.0 mm100 -38.23 -83.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 110.303 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.478 ' O ' ' C ' ' A' ' 24' ' ' LEU . 96.8 m -61.75 -55.14 33.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.141 . . . . 0.0 110.379 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.882 ' O ' HD21 ' A' ' 53' ' ' LEU . 9.1 tt -33.82 -71.31 0.06 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.442 1.089 . . . . 0.0 109.281 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' MET . . . . . 0.578 ' HB2' HD12 ' A' ' 30' ' ' LEU . 1.3 ppp? -73.03 -19.58 61.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 110.986 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.428 ' N ' ' HG3' ' A' ' 25' ' ' MET . . . -71.62 -8.44 67.33 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.488 1.118 . . . . 0.0 111.017 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . 0.828 ' HB2' HD13 ' A' ' 53' ' ' LEU . 8.2 t -62.98 -9.25 9.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.424 0.72 . . . . 0.0 109.952 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.45 10.31 51.09 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.476 1.11 . . . . 0.0 111.002 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.965 HG11 ' HB2' ' A' ' 50' ' ' ALA . 63.2 t -73.42 -45.98 50.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.509 0.77 . . . . 0.0 109.298 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.867 HD11 ' CE1' ' A' ' 81' ' ' TYR . 69.9 mt -98.8 177.87 5.15 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.256 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -123.4 130.55 52.87 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.439 1.087 . . . . 0.0 109.307 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 16.6 ptt-85 -126.45 154.57 43.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.152 . . . . 0.0 110.314 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.665 ' SG ' HG22 ' A' ' 35' ' ' ILE . 12.8 t -90.11 138.6 31.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.143 . . . . 0.0 108.311 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 37.1 mmm-85 -57.89 -25.53 60.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 110.297 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' ILE . . . . . 0.962 HG23 ' CE1' ' A' ' 36' ' ' HIS . 0.0 OUTLIER -94.14 -16.78 7.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.311 -179.996 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' HIS . . . . . 0.962 ' CE1' HG23 ' A' ' 35' ' ' ILE . 7.2 m-70 -119.46 104.25 10.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 109.593 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 1.3 p-10 -98.0 -14.6 20.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.125 . . . . 0.0 109.306 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 4.2 t70 -98.8 -15.09 19.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.316 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.548 HG12 ' CD1' ' A' ' 41' ' ' LEU . 55.7 t -83.51 140.65 15.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.566 1.166 . . . . 0.0 109.3 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' ILE . . . . . 0.838 HG23 ' CD2' ' A' ' 84' ' ' TYR . 0.4 OUTLIER -126.07 123.24 63.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.505 1.128 . . . . 0.0 109.291 179.991 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . 0.661 HD21 ' N ' ' A' ' 90' ' ' CYS . 5.4 mp -118.08 156.0 29.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 22.5 t0 -87.48 120.9 29.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 4.8 t -95.0 -25.63 16.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.994 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 88.51 -6.09 83.97 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.552 1.157 . . . . 0.0 111.025 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 8.4 t-20 -54.32 171.97 0.1 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.514 0.773 . . . . 0.0 109.306 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -54.68 110.4 0.64 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.266 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.688 ' HB1' ' CE2' ' A' ' 51' ' ' TYR . . . -71.95 -27.04 62.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.325 179.958 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 47.9 t -58.97 -35.61 73.45 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.485 1.115 . . . . 0.0 110.005 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 19.0 t -67.08 -46.08 75.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.144 . . . . 0.0 110.059 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.965 ' HB2' HG11 ' A' ' 29' ' ' VAL . . . -57.09 -45.02 83.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.48 1.112 . . . . 0.0 109.331 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.814 ' O ' HG23 ' A' ' 55' ' ' THR . 9.2 m-85 -75.2 -25.97 58.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 111.034 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' LYS . . . . . 0.589 ' O ' ' CD1' ' A' ' 56' ' ' TYR . 35.9 ttmt -65.12 -51.13 63.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.882 HD21 ' O ' ' A' ' 24' ' ' LEU . 0.2 OUTLIER -72.64 -39.59 67.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.296 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . 0.609 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -57.53 -51.79 55.71 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.51 1.131 . . . . 0.0 111.011 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.814 HG23 ' O ' ' A' ' 51' ' ' TYR . 71.6 p -68.24 -33.4 74.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.557 0.798 . . . . 0.0 110.402 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' TYR . . . . . 0.589 ' CD1' ' O ' ' A' ' 52' ' ' LYS . 3.4 m-30 -60.5 -47.37 86.44 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 111.034 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.449 ' CD2' ' OD1' ' A' ' 61' ' ' ASP . 7.6 tt -76.93 -50.17 13.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 179.942 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . 0.609 ' CD2' ' O ' ' A' ' 54' ' ' GLY . 3.9 m-85 -49.34 -54.96 14.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.135 . . . . 0.0 111.025 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . 0.478 ' CG ' ' N ' ' A' ' 60' ' ' LYS . 2.5 pt20 -59.3 -46.79 87.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.123 . . . . 0.0 110.293 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . 0.478 ' N ' ' CG ' ' A' ' 59' ' ' GLN . 0.0 OUTLIER -133.74 122.49 23.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.442 1.089 . . . . 0.0 109.285 -179.965 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 61' ' ' ASP . . . . . 0.449 ' OD1' ' CD2' ' A' ' 57' ' ' LEU . 4.6 m-20 -107.98 178.39 4.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 2.9 t30 -89.89 103.6 16.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 109.311 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 33.8 t 63.5 48.24 3.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.992 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 1.5 m -150.52 169.91 20.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.556 1.16 . . . . 0.0 108.276 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 11.9 p-10 -109.04 179.86 4.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 0.0 109.296 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.4 HD13 ' C ' ' A' ' 66' ' ' LEU . 2.5 tm? -135.1 112.59 10.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 0.0 109.311 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 45.2 t80 -114.65 -19.97 10.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 110.994 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 2.0 m-80 -86.09 143.24 28.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.266 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 3.5 t -74.8 169.7 17.37 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 110.387 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.558 HD12 ' HB3' ' A' ' 73' ' ' ALA . 8.3 tp -73.03 -32.74 65.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 9.1 m -51.89 -34.98 43.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.15 . . . . 0.0 110.389 179.95 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . 0.614 ' O ' ' HB2' ' A' ' 76' ' ' ALA . 9.3 tp10 -75.01 -29.47 60.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.292 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . 0.558 ' HB3' HD12 ' A' ' 70' ' ' LEU . . . -69.44 -51.61 34.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 74' ' ' ARG . . . . . 0.49 ' O ' ' CG ' ' A' ' 78' ' ' LYS . 36.1 mtm-85 -65.98 -37.35 85.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 110.3 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 13.6 m-20 -74.72 -30.57 61.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.341 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.614 ' HB2' ' O ' ' A' ' 72' ' ' GLU . . . -66.51 -45.92 77.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.289 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . 0.686 ' CG2' ' CE1' ' A' ' 81' ' ' TYR . 3.3 mt -76.49 -35.96 27.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . 0.49 ' CG ' ' O ' ' A' ' 74' ' ' ARG . 11.0 mmmt -71.02 -28.78 64.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.15 . . . . 0.0 109.336 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 79' ' ' ASP . . . . . 0.494 ' O ' ' CB ' ' A' ' 83' ' ' SER . 45.8 m-20 -74.45 -49.57 21.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 109.337 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -63.45 -49.11 74.96 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.479 1.112 . . . . 0.0 109.298 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.867 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.3 m-85 -57.9 -54.05 51.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 110.977 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.407 ' HA ' ' CB ' ' A' ' 85' ' ' CYS . 1.1 pp20? -69.09 -25.07 64.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.329 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.494 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 4.7 t -63.33 -47.5 81.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 109.985 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 84' ' ' TYR . . . . . 0.838 ' CD2' HG23 ' A' ' 40' ' ' ILE . 73.7 m-85 -98.36 -9.69 24.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 111.012 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 85' ' ' CYS . . . . . 0.436 ' N ' ' O ' ' A' ' 81' ' ' TYR . 7.2 t -43.36 142.0 1.2 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 108.288 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 102.53 4.03 49.75 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.488 1.117 . . . . 0.0 111.012 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 87' ' ' ILE . . . . . 0.656 HG22 HD23 ' A' ' 41' ' ' LEU . 22.2 mt -126.12 107.81 18.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.499 0.764 . . . . 0.0 109.293 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 17.2 t70 -102.35 -3.27 27.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . 0.416 ' N ' HD23 ' A' ' 41' ' ' LEU . 29.9 t0 -158.56 129.92 6.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 90' ' ' CYS . . . . . 0.661 ' N ' HD21 ' A' ' 41' ' ' LEU . 7.4 p -62.16 125.04 84.58 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 108.257 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.447 ' O ' ' N ' ' A' ' 95' ' ' LYS . 18.1 Cg_endo -75.08 -14.59 20.92 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.515 1.797 . . . . 0.0 110.948 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 2.5 mp0 -62.9 -46.45 87.77 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.107 . . . . 0.0 110.336 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 5.1 m -62.71 -35.72 80.65 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 108.283 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 53.6 p -82.18 -16.4 49.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.973 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 91' ' ' PRO . 14.2 tttp -80.97 -33.5 33.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 109.295 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 48.3 t80 -54.15 108.74 0.4 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 111.03 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 7.9 tp -138.0 152.57 26.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.433 1.083 . . . . 0.0 109.262 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 21.6 p-10 -95.9 102.46 14.26 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.53 1.144 . . . . 0.0 109.297 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 9.6 t0 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.1 . . . . 0.0 109.28 -179.978 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 34.0 mt-10 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.282 -0.266 . . . . 0.0 110.282 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.418 ' OD1' ' CG ' ' A' ' 18' ' ' GLN . 1.2 p30 -97.88 177.95 5.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 15.7 mm-40 -62.5 -51.39 67.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 0.0 110.345 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 26.1 pt-20 -51.18 -35.15 34.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 110.324 179.932 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.418 ' CG ' ' OD1' ' A' ' 15' ' ' ASP . 0.0 OUTLIER -65.76 -31.99 73.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.448 1.092 . . . . 0.0 110.288 -179.966 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 44.6 t90 -55.12 -39.77 69.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 107.993 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.424 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -72.82 -39.26 66.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.268 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . 0.595 ' HE1' ' SD ' ' A' ' 25' ' ' MET . 6.1 mtp -55.93 -16.91 5.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 111.017 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 25.4 mt-30 -47.98 -92.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 110.328 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.458 ' O ' ' N ' ' A' ' 27' ' ' SER . 85.9 m -49.14 -44.96 43.06 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 110.39 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 1.094 HD21 HG23 ' A' ' 77' ' ' ILE . 0.4 OUTLIER -40.88 -67.67 0.23 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 109.321 -179.989 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' MET . . . . . 0.595 ' SD ' ' HE1' ' A' ' 21' ' ' MET . 0.2 OUTLIER -58.2 -30.48 66.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.973 179.967 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -77.71 -8.9 87.18 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.465 1.103 . . . . 0.0 111.02 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . 0.696 ' OG ' HD13 ' A' ' 53' ' ' LEU . 20.2 m -63.83 -26.07 68.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.435 0.726 . . . . 0.0 109.974 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 95.8 7.71 58.63 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.457 1.098 . . . . 0.0 111.02 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.68 HG11 ' HB2' ' A' ' 50' ' ' ALA . 3.6 t -73.32 -46.25 50.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.497 0.763 . . . . 0.0 109.286 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.666 HD22 ' O ' ' A' ' 41' ' ' LEU . 12.1 mt -94.44 177.75 5.84 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 109.3 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.536 ' HB3' ' HB2' ' A' ' 41' ' ' LEU . . . -107.13 130.73 54.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.705 ' H ' ' NE ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -125.45 152.64 44.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.133 . . . . 0.0 110.303 179.982 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.429 ' HB3' HG22 ' A' ' 35' ' ' ILE . 1.2 m -90.14 136.79 32.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.47 1.106 . . . . 0.0 108.344 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 4.1 tpt180 -75.29 -1.16 22.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 110.264 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' ILE . . . . . 0.813 HG23 ' ND1' ' A' ' 36' ' ' HIS . 0.0 OUTLIER -103.21 -22.56 4.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 179.96 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' HIS . . . . . 0.813 ' ND1' HG23 ' A' ' 35' ' ' ILE . 0.7 OUTLIER -162.34 112.24 1.49 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.109 . . . . 0.0 109.572 -179.98 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -78.13 -5.1 50.59 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.481 1.113 . . . . 0.0 109.306 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -77.89 1.84 19.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 109.277 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.421 ' CG1' ' HB2' ' A' ' 33' ' ' CYS . 0.3 OUTLIER -108.58 126.53 65.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.446 1.091 . . . . 0.0 109.32 -179.999 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' ILE . . . . . 0.744 HD13 ' CD2' ' A' ' 84' ' ' TYR . 0.4 OUTLIER -113.97 128.4 70.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.286 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . 0.73 HD21 ' HB2' ' A' ' 90' ' ' CYS . 4.9 mt -124.74 145.64 49.6 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.455 ' HA ' ' CD2' ' A' ' 30' ' ' LEU . 26.1 t0 -87.79 116.64 26.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 0.0 109.297 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 22.8 t -84.05 -29.18 27.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 110.016 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 94.36 -5.33 70.9 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.483 1.115 . . . . 0.0 110.997 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 6.8 m-20 -66.75 165.02 15.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 0.769 . . . . 0.0 109.297 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 45.6 m-20 -52.17 103.0 0.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.14 . . . . 0.0 109.321 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.631 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -71.07 -16.08 62.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 109.278 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . 0.55 ' HA ' ' CD2' ' A' ' 51' ' ' TYR . 65.2 p -52.91 -31.91 42.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 110.006 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -62.9 -54.41 39.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.556 1.16 . . . . 0.0 110.022 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.68 ' HB2' HG11 ' A' ' 29' ' ' VAL . . . -56.72 -38.26 72.1 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.631 ' CZ ' ' HB1' ' A' ' 47' ' ' ALA . 6.0 m-30 -64.49 -47.09 80.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 0.0 111.026 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' LYS . . . . . 0.516 ' O ' HG22 ' A' ' 55' ' ' THR . 21.5 mmtt -58.93 -51.41 70.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 109.302 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.696 HD13 ' OG ' ' A' ' 27' ' ' SER . 3.3 pp -65.59 -29.26 69.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.452 1.095 . . . . 0.0 109.25 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . 0.626 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -66.45 -50.18 51.46 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.522 1.139 . . . . 0.0 111.019 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.516 HG22 ' O ' ' A' ' 52' ' ' LYS . 3.2 t -65.69 -34.21 77.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.49 0.759 . . . . 0.0 110.414 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 24.2 t80 -62.05 -52.05 65.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 0.0 110.996 179.952 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 1.8 tp -69.27 -49.22 58.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . 0.796 ' CE2' HD11 ' A' ' 77' ' ' ILE . 2.4 m-85 -44.22 -51.45 8.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.141 . . . . 0.0 110.985 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 12.6 tm0? -150.58 130.29 13.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 0.0 110.309 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 33.6 mttm -91.75 115.42 28.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.302 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 36.6 t0 -67.91 103.85 1.57 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 41.0 t30 -106.3 -34.8 7.35 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.444 1.09 . . . . 0.0 109.295 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 4.3 m -149.79 157.23 43.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.118 . . . . 0.0 110.007 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 25.7 p -79.87 175.29 10.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 108.238 -179.928 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . 0.439 ' ND2' ' O ' ' A' ' 65' ' ' ASN . 3.5 t30 67.02 41.21 2.72 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.785 HD13 ' O ' ' A' ' 66' ' ' LEU . 0.7 OUTLIER -103.01 -9.41 19.81 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 179.96 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 21.8 m-85 54.66 37.32 27.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 111.005 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 6.1 t30 -90.43 122.19 33.07 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.153 . . . . 0.0 109.298 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.3 m -94.46 119.88 33.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.44 179.956 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.734 HD13 ' O ' ' A' ' 70' ' ' LEU . 0.7 OUTLIER -71.14 -20.4 62.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 -179.964 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 35.8 m -65.65 -38.44 89.36 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 0.0 110.391 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 23.2 mt-10 -57.81 -50.83 71.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 110.294 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -60.28 -51.65 68.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 74' ' ' ARG . . . . . 0.496 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 31.1 ttp85 -54.41 -32.49 57.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 110.285 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . 0.44 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 0.0 OUTLIER -75.98 -31.32 58.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.332 -179.996 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.55 -50.57 62.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . 1.094 HG23 HD21 ' A' ' 24' ' ' LEU . 1.2 mm -72.33 -37.07 57.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.107 . . . . 0.0 109.326 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . 0.496 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 9.4 tppt? -70.83 -28.71 64.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 79' ' ' ASP . . . . . 0.44 ' CB ' ' O ' ' A' ' 75' ' ' ASP . 2.9 t70 -72.07 -48.71 42.18 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.32 179.942 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -65.2 -51.35 61.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 109.278 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.64 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.4 m-85 -59.46 -36.84 76.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.99 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.45 ' CB ' ' O ' ' A' ' 78' ' ' LYS . 50.5 tt0 -72.98 -38.71 66.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.331 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 39.4 t -60.81 -41.32 95.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.998 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 84' ' ' TYR . . . . . 0.744 ' CD2' HD13 ' A' ' 40' ' ' ILE . 55.8 m-85 -94.73 -11.4 29.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.143 . . . . 0.0 110.933 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 85' ' ' CYS . . . . . 0.438 ' N ' ' O ' ' A' ' 81' ' ' TYR . 1.4 t -49.38 142.44 7.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 108.317 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.89 4.07 34.01 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.482 1.114 . . . . 0.0 111.025 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 10.2 mt -120.1 110.76 29.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.547 0.792 . . . . 0.0 109.3 -179.931 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -86.65 -55.06 4.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.318 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -123.66 129.21 50.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.247 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 90' ' ' CYS . . . . . 0.73 ' HB2' HD21 ' A' ' 41' ' ' LEU . 0.0 OUTLIER -51.52 106.6 0.67 Allowed Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 108.294 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 -21.22 16.13 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.473 1.775 . . . . 0.0 111.031 179.956 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 44.9 mt-30 -56.73 -29.05 62.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.278 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 1.6 m -77.0 -39.78 49.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.108 . . . . 0.0 108.322 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 45.5 t -68.28 -22.94 64.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.013 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 26.4 tttt -89.46 -33.42 16.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.548 1.155 . . . . 0.0 109.302 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 10.3 m-85 -120.94 120.27 34.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.088 . . . . 0.0 110.971 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 25.9 mt -76.0 143.06 13.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 109.291 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -95.96 102.46 14.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 109.336 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 5.6 t0 . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 0.0 109.319 -179.999 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 6.4 tp10 . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -105.35 106.03 16.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.322 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 15.8 tm0? -54.98 -52.68 62.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.315 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.414 ' HG2' ' N ' ' A' ' 18' ' ' GLN . 0.9 OUTLIER -51.45 -33.47 31.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 110.33 179.937 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.414 ' N ' ' HG2' ' A' ' 17' ' ' GLU . 26.6 tt0 -68.37 -31.58 71.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 110.289 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' TRP . . . . . 0.459 ' CE2' ' OE1' ' A' ' 22' ' ' GLN . 55.0 t90 -66.99 -33.05 74.72 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.638 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -59.09 -35.32 73.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.128 . . . . 0.0 109.268 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 11.3 mmm -50.9 -25.27 4.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 111.0 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.459 ' OE1' ' CE2' ' A' ' 19' ' ' TRP . 43.4 mt-30 -38.96 -78.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 110.278 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.436 ' O ' ' C ' ' A' ' 24' ' ' LEU . 2.7 m -69.89 -58.81 3.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 110.406 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.871 HD11 HG21 ' A' ' 77' ' ' ILE . 3.3 tt -37.36 -65.29 0.32 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' MET . . . . . 0.592 ' N ' HD23 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -72.71 -22.31 60.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 111.012 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -73.57 -8.08 75.46 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.496 1.123 . . . . 0.0 111.009 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . 0.627 ' OG ' HG23 ' A' ' 29' ' ' VAL . 1.6 p -62.45 -11.3 15.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 0.755 . . . . 0.0 109.977 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 97.78 6.47 57.16 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.499 1.125 . . . . 0.0 111.002 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.929 HG21 ' HB2' ' A' ' 50' ' ' ALA . 25.6 t -73.32 -46.31 50.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.562 0.801 . . . . 0.0 109.326 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.761 HD11 ' HE1' ' A' ' 81' ' ' TYR . 93.0 mt -100.3 178.05 4.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.133 . . . . 0.0 109.26 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.688 ' HB3' ' HB2' ' A' ' 41' ' ' LEU . . . -126.99 131.17 51.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.328 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 7.8 ptp85 -125.22 153.3 43.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.291 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.452 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 2.0 t -83.45 137.42 33.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 108.306 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 10.1 mmt85 -63.75 -12.03 31.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 110.293 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' ILE . . . . . 0.476 HG12 ' CE1' ' A' ' 36' ' ' HIS . 0.2 OUTLIER -105.93 -17.22 7.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.316 -180.0 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' HIS . . . . . 0.476 ' CE1' HG12 ' A' ' 35' ' ' ILE . 4.5 m-70 -125.32 114.82 19.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 109.598 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 2.6 m120 -97.76 -8.45 28.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 109.3 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -100.73 -3.68 29.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.328 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.471 ' CG1' ' HB2' ' A' ' 36' ' ' HIS . 0.5 OUTLIER -92.01 139.13 18.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 109.286 179.985 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' ILE . . . . . 0.727 ' CG1' HD13 ' A' ' 30' ' ' LEU . 0.0 OUTLIER -125.69 130.8 72.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.333 179.948 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . 0.688 ' HB2' ' HB3' ' A' ' 31' ' ' ALA . 4.5 mt -125.03 163.09 23.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 39.0 t70 -95.14 129.55 42.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.299 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' SER . . . . . 0.418 ' CB ' ' O ' ' A' ' 29' ' ' VAL . 1.4 t -92.9 -50.89 5.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.121 . . . . 0.0 110.029 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.62 36.46 3.51 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.497 1.123 . . . . 0.0 110.998 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 9.7 m120 -120.84 170.75 9.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 0.787 . . . . 0.0 109.285 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 11.8 p-10 -48.85 100.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.296 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.65 -15.83 59.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 39.8 t -52.12 -38.29 56.94 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 109.99 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 49.3 p -68.18 -29.89 68.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 110.023 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.929 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -72.34 -43.15 64.5 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.624 ' CD1' HD11 ' A' ' 77' ' ' ILE . 24.4 m-85 -62.31 -47.48 84.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 110.977 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.11 -50.04 69.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.487 ' O ' ' CD2' ' A' ' 53' ' ' LEU . 0.0 OUTLIER -58.16 -38.47 76.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . 0.866 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -69.33 -41.12 79.6 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.461 1.101 . . . . 0.0 110.95 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.477 HG23 ' NE2' ' A' ' 59' ' ' GLN . 2.9 m -56.78 -48.07 78.73 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.509 0.77 . . . . 0.0 110.396 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -72.55 -31.54 65.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.977 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.67 ' O ' HD22 ' A' ' 57' ' ' LEU . 0.6 OUTLIER -76.1 -24.66 55.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . 0.961 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 5.2 m-85 -91.3 -33.22 15.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.95 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . 0.477 ' NE2' HG23 ' A' ' 55' ' ' THR . 0.0 OUTLIER -82.08 -38.61 24.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.162 . . . . 0.0 110.288 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . 0.412 ' CG ' ' C ' ' A' ' 59' ' ' GLN . 0.8 OUTLIER 40.66 36.14 0.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 109.305 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 36.4 t70 49.85 50.96 17.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.546 1.154 . . . . 0.0 109.301 -179.925 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.412 ' N ' ' O ' ' A' ' 59' ' ' GLN . 28.9 m-80 -170.2 174.02 5.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.297 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER 54.44 46.52 24.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.992 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 44.6 t -103.26 -20.8 13.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 108.274 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 7.4 m-20 -106.38 -6.15 18.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.244 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -83.28 176.78 8.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 31.5 m-85 -69.59 -10.37 57.88 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.112 . . . . 0.0 111.011 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 10.5 m120 -63.53 131.01 46.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.336 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 2.8 p -123.17 148.68 45.51 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.549 1.156 . . . . 0.0 110.377 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.815 HD12 ' O ' ' A' ' 70' ' ' LEU . 1.4 tp -70.67 -30.65 67.3 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.13 . . . . 0.0 109.319 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 5.4 t -52.06 -33.52 39.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 110.364 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 18.4 tp10 -66.36 -44.85 82.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 110.322 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . 0.961 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -64.6 -51.65 61.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.329 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 74' ' ' ARG . . . . . 0.407 ' O ' HG12 ' A' ' 77' ' ' ILE . 2.0 tmm_? -54.92 -37.72 66.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.148 . . . . 0.0 110.335 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . 0.465 ' HA ' ' CG ' ' A' ' 78' ' ' LYS . 10.6 t70 -76.68 -30.36 56.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 0.0 109.264 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.407 ' HB3' ' O ' ' A' ' 73' ' ' ALA . . . -59.69 -52.73 64.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 0.0 109.289 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . 0.871 HG21 HD11 ' A' ' 24' ' ' LEU . 0.7 OUTLIER -67.7 -52.85 36.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 -179.955 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . 0.465 ' CG ' ' HA ' ' A' ' 75' ' ' ASP . 0.0 OUTLIER -54.94 -28.1 48.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 0.0 109.329 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 79' ' ' ASP . . . . . 0.487 ' O ' ' CB ' ' A' ' 83' ' ' SER . 18.6 m-20 -73.92 -44.54 54.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.135 . . . . 0.0 109.299 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -66.29 -39.8 89.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.128 . . . . 0.0 109.268 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.761 ' HE1' HD11 ' A' ' 30' ' ' LEU . 3.3 m-85 -65.89 -48.03 72.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.11 . . . . 0.0 111.003 -180.0 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 57.1 mm-40 -75.46 -24.07 56.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 110.324 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.487 ' CB ' ' O ' ' A' ' 79' ' ' ASP . 5.6 m -70.67 -47.76 58.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 110.015 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 84' ' ' TYR . . . . . 0.725 ' CE2' HG23 ' A' ' 40' ' ' ILE . 77.8 m-85 -104.09 4.77 34.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 111.004 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 85' ' ' CYS . . . . . 0.474 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -45.0 122.61 3.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 108.305 179.989 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 103.37 2.96 47.68 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.514 1.134 . . . . 0.0 110.98 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 50.3 mt -112.19 113.42 44.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.518 0.775 . . . . 0.0 109.309 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 26.4 t0 -116.05 -7.53 11.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.442 1.089 . . . . 0.0 109.333 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -120.72 144.81 48.05 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.258 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 90' ' ' CYS . . . . . 0.418 ' HA ' HD21 ' A' ' 41' ' ' LEU . 49.5 t -61.08 111.46 4.23 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 108.3 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.418 ' HD3' ' CD2' ' A' ' 41' ' ' LEU . 18.2 Cg_endo -74.99 -29.26 8.43 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.5 1.789 . . . . 0.0 110.98 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . 0.437 ' OE1' ' CZ ' ' A' ' 96' ' ' TYR . 94.5 mm-40 -65.25 -31.68 72.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.133 . . . . 0.0 110.351 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 1.3 m -71.31 -33.02 69.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 108.289 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 22.3 t -79.17 -30.82 43.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 109.999 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -76.2 -33.45 59.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.095 . . . . 0.0 109.31 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . 0.437 ' CZ ' ' OE1' ' A' ' 92' ' ' GLN . 15.3 m-30 -100.31 117.0 33.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 110.938 -179.945 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . 0.435 ' CG2' ' N ' ' A' ' 98' ' ' ASP . 1.1 mm -82.16 160.56 3.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 109.259 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . 0.435 ' N ' ' CG2' ' A' ' 97' ' ' ILE . 4.5 m-20 -95.87 102.45 14.25 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 18.1 t0 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 109.306 -179.985 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.3 pm0 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.338 -0.245 . . . . 0.0 110.338 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 40.1 t0 -98.83 151.74 20.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.319 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 11.8 tt0 -73.53 -33.32 64.67 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 110.294 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 10.5 tp10 -53.16 -45.34 68.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.127 . . . . 0.0 110.293 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.407 ' HG2' ' N ' ' A' ' 19' ' ' TRP . 3.5 pt20 -62.16 -33.38 74.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 110.307 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' TRP . . . . . 0.49 ' CD1' ' NE2' ' A' ' 22' ' ' GLN . 80.8 t90 -65.17 -32.74 74.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 108.027 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.609 ' CB ' ' CE1' ' A' ' 58' ' ' TYR . . . -70.48 -49.15 51.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 109.285 179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 26.2 mmm -50.86 -20.96 1.46 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.557 1.16 . . . . 0.0 110.982 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.49 ' NE2' ' CD1' ' A' ' 19' ' ' TRP . 25.8 mt-30 -44.09 -76.81 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.568 1.168 . . . . 0.0 110.289 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.661 HG22 HD11 ' A' ' 53' ' ' LEU . 5.1 m -66.32 -57.21 7.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 110.409 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.899 HD11 HG21 ' A' ' 77' ' ' ILE . 3.0 tt -36.35 -67.62 0.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' MET . . . . . 0.765 ' N ' HD23 ' A' ' 24' ' ' LEU . 1.0 OUTLIER -73.13 -22.94 60.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 0.0 111.012 179.954 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.433 ' N ' ' O ' ' A' ' 22' ' ' GLN . . . -71.0 -8.45 64.52 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.514 1.134 . . . . 0.0 111.036 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . 0.456 ' OG ' HG23 ' A' ' 29' ' ' VAL . 1.0 OUTLIER -63.54 -8.71 10.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 0.751 . . . . 0.0 110.004 179.985 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.56 7.71 55.43 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.506 1.129 . . . . 0.0 110.993 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.782 HG21 ' HB2' ' A' ' 50' ' ' ALA . 8.2 t -73.48 -47.06 46.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.516 0.774 . . . . 0.0 109.28 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.969 HD13 HG21 ' A' ' 40' ' ' ILE . 17.5 mt -102.41 177.92 4.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.103 . . . . 0.0 109.331 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.854 ' HB3' ' HB2' ' A' ' 41' ' ' LEU . . . -125.08 130.7 52.78 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.453 ' NE ' ' HA ' ' A' ' 32' ' ' ARG . 1.7 mmp_? -98.7 130.35 45.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 0.0 110.31 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.552 ' SG ' HD11 ' A' ' 41' ' ' LEU . 7.7 m -90.49 124.0 34.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 108.301 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 10.9 ptp85 -74.34 -1.73 22.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 110.311 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' ILE . . . . . 0.802 HD13 ' SG ' ' A' ' 93' ' ' CYS . 3.6 mp -105.61 -19.51 6.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' HIS . . . . . 0.537 ' ND1' HG22 ' A' ' 35' ' ' ILE . 0.0 OUTLIER -157.74 138.27 12.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 0.0 109.616 179.958 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -97.85 -11.67 22.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.105 . . . . 0.0 109.27 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.4 p30 -93.52 11.03 30.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.302 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.449 ' O ' ' NH2' ' A' ' 32' ' ' ARG . 1.4 t -124.61 116.6 47.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 109.312 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' ILE . . . . . 1.04 HD12 ' CE2' ' A' ' 84' ' ' TYR . 20.4 mt -113.38 141.62 28.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . 0.854 ' HB2' ' HB3' ' A' ' 31' ' ' ALA . 1.8 mt -114.75 143.97 44.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 34.5 t0 -86.05 115.78 23.85 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.503 1.127 . . . . 0.0 109.283 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 46.7 m -65.05 -44.44 89.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.987 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.31 21.79 10.41 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.482 1.114 . . . . 0.0 111.023 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 6.0 m-80 -110.04 170.97 7.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 0.77 . . . . 0.0 109.279 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -51.24 111.62 0.6 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.3 -21.61 56.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.244 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 13.2 t -52.69 -35.52 55.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.133 . . . . 0.0 110.039 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 7.7 t -58.2 -48.27 80.87 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 109.994 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.782 ' HB2' HG21 ' A' ' 29' ' ' VAL . . . -64.51 -39.9 94.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 109.261 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.633 ' O ' HG23 ' A' ' 55' ' ' THR . 11.2 m-85 -59.6 -47.26 86.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.969 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 74.7 tttt -60.06 -49.78 76.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.329 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.661 HD11 HG22 ' A' ' 23' ' ' THR . 1.6 tm? -65.26 -28.34 69.28 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 109.299 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . 0.839 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -69.0 -50.75 32.54 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.471 1.107 . . . . 0.0 110.969 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.819 HG22 HD11 ' A' ' 70' ' ' LEU . 69.3 p -63.61 -34.05 76.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.571 0.806 . . . . 0.0 110.366 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 77.3 t80 -65.01 -52.04 58.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.44 1.087 . . . . 0.0 111.056 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 2.9 tp -65.52 -49.31 69.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . 0.954 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 9.7 m-85 -63.19 -28.17 69.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.143 . . . . 0.0 110.958 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 2.2 tp60 -148.74 121.89 8.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 110.298 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . 0.404 ' NZ ' ' HB3' ' A' ' 60' ' ' LYS . 3.1 mmmp? -76.75 -24.0 52.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -154.01 129.98 10.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 0.0 109.293 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 23.6 p-10 -62.58 121.16 12.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 13.8 m -167.92 167.36 12.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.014 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 14.7 p -114.59 13.84 17.55 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.548 1.155 . . . . 0.0 108.295 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 16.1 p-10 -86.23 7.07 26.68 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.486 1.116 . . . . 0.0 109.349 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.415 HD12 ' H ' ' A' ' 68' ' ' ASN . 0.1 OUTLIER -125.04 115.68 20.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.1 . . . . 0.0 109.335 -179.977 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 23.9 m-85 -39.47 -44.88 1.45 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.117 . . . . 0.0 110.995 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . 0.415 ' H ' HD12 ' A' ' 66' ' ' LEU . 0.9 OUTLIER -57.07 131.1 48.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.56 1.162 . . . . 0.0 109.293 179.981 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -103.18 148.89 25.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.382 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.819 HD11 HG22 ' A' ' 55' ' ' THR . 0.2 OUTLIER -70.45 -31.82 69.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.346 179.96 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -52.25 -31.9 34.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 110.403 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . 0.518 ' O ' ' HB2' ' A' ' 76' ' ' ALA . 21.2 tt0 -67.93 -38.02 82.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 110.271 -179.946 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . 0.954 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -73.14 -51.88 16.25 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.529 1.143 . . . . 0.0 109.329 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 74' ' ' ARG . . . . . 0.438 ' CG ' ' N ' ' A' ' 75' ' ' ASP . 5.3 ptp180 -59.83 -38.18 81.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.248 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . 0.438 ' N ' ' CG ' ' A' ' 74' ' ' ARG . 3.3 m-20 -76.13 -29.4 57.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.31 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.518 ' HB2' ' O ' ' A' ' 72' ' ' GLU . . . -61.47 -51.75 67.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . 0.899 HG21 HD11 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -71.19 -35.16 57.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.128 . . . . 0.0 109.313 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . 0.467 ' CD ' ' O ' ' A' ' 78' ' ' LYS . 0.0 OUTLIER -68.86 -28.52 66.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.354 179.957 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 79' ' ' ASP . . . . . 0.431 ' N ' ' O ' ' A' ' 75' ' ' ASP . 6.6 t70 -74.89 -51.29 14.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 80' ' ' ALA . . . . . 0.58 ' O ' ' CD2' ' A' ' 84' ' ' TYR . . . -61.65 -46.3 90.35 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.656 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.6 m-85 -61.79 -41.43 97.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.15 . . . . 0.0 111.018 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 33.3 tt0 -71.75 -24.37 61.76 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.317 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 29.3 t -78.0 -47.53 18.25 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 109.997 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 84' ' ' TYR . . . . . 1.04 ' CE2' HD12 ' A' ' 40' ' ' ILE . 22.6 m-85 -95.6 5.25 51.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 110.988 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 85' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -52.21 141.7 18.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.475 1.109 . . . . 0.0 108.315 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 89.02 -10.35 73.25 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.47 1.106 . . . . 0.0 110.996 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 7.1 mt -106.8 112.78 41.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.471 0.748 . . . . 0.0 109.295 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -121.15 -0.92 9.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 0.0 109.341 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 34.0 m-20 -147.32 150.19 34.29 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.138 . . . . 0.0 109.278 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 90' ' ' CYS . . . . . 0.465 ' HB2' ' CD2' ' A' ' 41' ' ' LEU . 16.6 t -105.38 105.75 53.44 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 108.311 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -24.74 12.57 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.488 1.783 . . . . 0.0 110.975 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 5.5 tt0 -72.2 -41.08 67.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.557 1.16 . . . . 0.0 110.246 -179.943 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 93' ' ' CYS . . . . . 0.802 ' SG ' HD13 ' A' ' 35' ' ' ILE . 1.3 m -61.27 -34.69 75.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 108.288 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 6.7 t -84.78 -26.98 27.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.117 . . . . 0.0 110.012 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 47.4 tptt -72.03 -30.06 64.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.459 1.099 . . . . 0.0 109.271 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 5.0 m-30 -82.45 109.05 16.33 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.549 1.156 . . . . 0.0 110.985 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 26.7 mt -82.95 153.46 3.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 0.0 109.308 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 40.3 t0 -95.89 102.47 14.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.122 . . . . 0.0 109.31 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 2.9 p30 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 109.345 179.977 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.3 mp0 . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.293 -0.262 . . . . 0.0 110.293 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 11.7 m-20 57.22 41.63 26.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.118 . . . . 0.0 109.271 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -64.86 -33.58 76.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 110.349 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 20.1 pt-20 -63.27 -32.96 74.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 110.308 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 15.0 mm100 -56.34 -37.62 70.24 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.493 1.12 . . . . 0.0 110.293 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 19.8 t90 -67.47 -47.3 70.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 108.014 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 1.065 ' HB1' HD11 ' A' ' 57' ' ' LEU . . . -61.88 -31.17 71.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 87.7 mtp -70.18 -12.25 61.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 110.991 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.434 ' O ' ' N ' ' A' ' 26' ' ' GLY . 0.6 OUTLIER -51.37 -74.17 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 0.0 110.302 -179.993 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.65 ' OG1' HD11 ' A' ' 53' ' ' LEU . 2.4 t -58.28 -56.16 25.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 110.358 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.858 ' HA ' HD12 ' A' ' 53' ' ' LEU . 0.8 OUTLIER -37.24 -61.8 0.55 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 0.0 109.317 -180.0 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' MET . . . . . 0.813 ' HB2' HD12 ' A' ' 30' ' ' LEU . 1.1 ptm -72.71 -23.72 60.9 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.493 1.121 . . . . 0.0 110.96 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 23' ' ' THR . . . -71.88 -9.64 71.06 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.484 1.115 . . . . 0.0 111.03 179.949 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 31.0 t -62.98 -10.65 14.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 0.785 . . . . 0.0 110.009 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 97.78 4.68 57.85 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.486 1.116 . . . . 0.0 110.965 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.439 HG21 ' N ' ' A' ' 50' ' ' ALA . 43.2 t -73.66 -46.35 48.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.563 0.802 . . . . 0.0 109.322 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 1.013 HD11 ' CE1' ' A' ' 81' ' ' TYR . 83.3 mt -98.57 177.89 5.18 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 109.313 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -126.04 134.1 51.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.137 . . . . 0.0 109.282 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.409 ' HG2' ' N ' ' A' ' 33' ' ' CYS . 0.1 OUTLIER -121.63 138.32 54.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.093 . . . . 0.0 110.325 179.998 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.517 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 1.7 t -80.87 138.32 36.18 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.146 . . . . 0.0 108.272 -179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.432 ' NH1' ' O ' ' A' ' 99' ' ' ASP . 18.8 ptp180 -66.35 -10.16 40.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 110.283 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' ILE . . . . . 0.428 ' C ' ' ND1' ' A' ' 36' ' ' HIS . 50.9 mt -100.81 -8.24 9.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.564 1.165 . . . . 0.0 109.295 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' HIS . . . . . 0.517 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 0.2 OUTLIER -148.31 113.12 5.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.535 1.147 . . . . 0.0 109.594 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 5.6 t30 -97.56 -8.54 28.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.309 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 7.8 m-20 -99.68 -2.91 34.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.331 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.461 ' CG1' ' HB2' ' A' ' 36' ' ' HIS . 0.4 OUTLIER -95.97 144.56 9.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.284 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' ILE . . . . . 0.948 HG23 ' CD2' ' A' ' 84' ' ' TYR . 0.0 OUTLIER -126.04 123.62 64.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 179.923 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . 0.411 HD22 ' HA ' ' A' ' 89' ' ' ASP . 2.5 mp -113.74 136.5 52.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.148 . . . . 0.0 109.322 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.458 ' CB ' ' HA ' ' A' ' 85' ' ' CYS . 3.3 t70 -80.44 111.3 16.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.307 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 2.2 t -83.19 -39.5 20.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.43 1.081 . . . . 0.0 109.987 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 102.5 21.76 10.29 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.434 1.084 . . . . 0.0 111.023 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . 0.418 ' O ' ' N ' ' A' ' 47' ' ' ALA . 3.4 m120 -85.78 178.36 7.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 0.745 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 27.8 m-20 -50.45 94.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.295 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.682 ' HB1' ' CZ ' ' A' ' 51' ' ' TYR . . . -64.66 -22.93 67.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 109.302 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 38.3 t -66.72 -32.13 73.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.117 . . . . 0.0 110.049 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.1 m -65.78 -44.67 85.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.569 1.168 . . . . 0.0 110.029 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.507 ' CB ' ' OH ' ' A' ' 81' ' ' TYR . . . -66.31 -50.36 63.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.14 . . . . 0.0 109.294 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.682 ' CZ ' ' HB1' ' A' ' 47' ' ' ALA . 17.6 m-30 -52.17 -47.0 65.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.559 1.162 . . . . 0.0 111.044 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' LYS . . . . . 0.529 ' O ' HG22 ' A' ' 55' ' ' THR . 0.5 OUTLIER -60.72 -47.57 85.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.319 179.99 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.858 HD12 ' HA ' ' A' ' 24' ' ' LEU . 2.0 tm? -63.28 -28.46 70.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.113 . . . . 0.0 109.326 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . 0.853 ' CA ' HD12 ' A' ' 24' ' ' LEU . . . -66.05 -55.34 19.57 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.525 1.14 . . . . 0.0 110.992 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.882 ' HB ' HD11 ' A' ' 70' ' ' LEU . 1.7 t -58.03 -42.62 85.72 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 0.772 . . . . 0.0 110.356 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 88.8 t80 -62.61 -42.34 99.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.564 1.165 . . . . 0.0 111.008 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 1.065 HD11 ' HB1' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -76.16 -24.99 54.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.433 1.083 . . . . 0.0 109.267 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . 0.72 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 8.3 m-85 -80.8 -29.29 36.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 111.03 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 5.9 tp-100 -160.05 153.27 21.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.16 . . . . 0.0 110.29 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 24.0 tttt -112.26 -36.67 5.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 0.0 109.286 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 7.6 t0 -72.8 177.72 4.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 21.3 m-20 -66.9 168.26 10.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.318 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 12.6 p -88.44 177.77 6.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.145 . . . . 0.0 110.018 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 2.8 m 64.49 36.55 8.67 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 108.3 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . 0.557 ' O ' HD12 ' A' ' 66' ' ' LEU . 1.4 p30 -93.6 -45.04 7.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 -179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.557 HD12 ' O ' ' A' ' 65' ' ' ASN . 8.4 mp -121.28 177.56 5.12 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.306 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -61.19 -15.62 36.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 0.0 110.977 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 36.1 m-80 -82.96 131.26 35.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.295 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 2.6 m -101.55 149.21 24.33 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.455 1.097 . . . . 0.0 110.382 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.882 HD11 ' HB ' ' A' ' 55' ' ' THR . 0.5 OUTLIER -56.55 -28.18 59.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.142 . . . . 0.0 109.263 -179.975 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 2.5 m -52.05 -33.22 37.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.097 . . . . 0.0 110.429 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 25.8 mt-10 -60.75 -50.66 72.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 110.305 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . 0.72 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -59.71 -52.23 66.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.567 1.167 . . . . 0.0 109.339 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 74' ' ' ARG . . . . . . . . . . . . . 49.8 mtp180 -52.82 -34.6 54.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.126 . . . . 0.0 110.272 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . 0.501 ' O ' ' CB ' ' A' ' 79' ' ' ASP . 40.4 t0 -75.63 -29.93 59.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 109.352 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.436 ' C ' HD13 ' A' ' 77' ' ' ILE . . . -65.03 -41.43 95.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.319 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . 0.83 HD13 ' N ' ' A' ' 77' ' ' ILE . 0.7 OUTLIER -76.65 -47.66 28.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 5.3 ttmm -63.25 -28.31 69.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.301 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 79' ' ' ASP . . . . . 0.501 ' CB ' ' O ' ' A' ' 75' ' ' ASP . 5.8 t70 -74.13 -48.7 27.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.14 . . . . 0.0 109.304 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -60.33 -44.31 95.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 109.336 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 1.013 ' CE1' HD11 ' A' ' 30' ' ' LEU . 4.8 m-85 -62.79 -44.57 95.83 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.498 1.124 . . . . 0.0 110.998 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 11.4 tm-20 -74.67 -23.79 58.7 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.47 1.106 . . . . 0.0 110.277 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.42 ' N ' ' O ' ' A' ' 79' ' ' ASP . 54.1 p -80.64 -33.11 35.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 110.017 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 84' ' ' TYR . . . . . 0.948 ' CD2' HG23 ' A' ' 40' ' ' ILE . 33.7 m-85 -109.38 5.54 23.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 111.028 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 85' ' ' CYS . . . . . 0.523 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.0 OUTLIER -66.03 141.39 58.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 108.313 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.82 -18.28 34.67 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.483 1.115 . . . . 0.0 110.98 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 87' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -126.59 120.25 55.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.497 0.763 . . . . 0.0 109.285 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -113.71 -14.14 12.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 0.0 109.308 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . 0.411 ' HA ' HD22 ' A' ' 41' ' ' LEU . 26.1 p30 -159.31 150.71 20.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.284 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 3.2 m -72.37 143.5 85.61 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.435 1.084 . . . . 0.0 108.291 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.493 ' O ' ' CB ' ' A' ' 95' ' ' LYS . 18.2 Cg_endo -75.03 -30.02 7.55 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.482 1.78 . . . . 0.0 110.995 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 25.8 tt0 -79.15 -48.61 13.97 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.567 1.167 . . . . 0.0 110.329 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 71.8 m -56.96 -33.32 66.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.125 . . . . 0.0 108.32 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 3.3 m -86.08 -36.68 19.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 110.036 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.493 ' CB ' ' O ' ' A' ' 91' ' ' PRO . 3.0 tmtm? -71.16 -11.74 61.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.143 . . . . 0.0 109.345 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 5.8 t80 -111.44 -178.84 3.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 111.027 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 47.0 pt -57.39 125.72 13.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.095 . . . . 0.0 109.353 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 25.3 t0 -95.84 102.39 14.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 109.339 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . 0.432 ' O ' ' NH1' ' A' ' 34' ' ' ARG . 13.3 t70 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 109.316 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 7.3 tp10 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.343 -0.243 . . . . 0.0 110.343 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 16.9 t0 -118.64 147.77 43.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.103 . . . . 0.0 109.292 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 18.9 mt-30 -74.07 -33.23 63.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.136 . . . . 0.0 110.288 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 15.0 mm-40 -71.1 -47.81 55.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.246 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 4.8 pt20 -61.8 -30.98 71.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 110.272 -179.93 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 20.3 t90 -66.46 -38.35 87.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 108.016 179.944 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -62.85 -28.06 69.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.303 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . 0.7 ' HG3' HD22 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -58.46 -14.13 7.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 0.0 110.988 -179.993 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.444 ' O ' ' N ' ' A' ' 26' ' ' GLY . 16.4 tt0 -38.81 -83.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 110.277 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.578 HG22 HD11 ' A' ' 53' ' ' LEU . 73.3 m -59.9 -56.21 24.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 0.0 110.434 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.9 HD23 ' N ' ' A' ' 25' ' ' MET . 2.3 tt -31.94 -70.05 0.07 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' MET . . . . . 0.9 ' N ' HD23 ' A' ' 24' ' ' LEU . 3.0 ppp? -73.85 -22.99 59.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 0.0 111.006 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.444 ' N ' ' O ' ' A' ' 22' ' ' GLN . . . -67.01 -8.76 51.2 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.495 1.122 . . . . 0.0 111.048 179.943 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 95.0 p -62.78 -10.31 12.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 0.761 . . . . 0.0 109.978 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.17 14.26 39.63 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.52 1.137 . . . . 0.0 111.001 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.773 HG21 ' H ' ' A' ' 50' ' ' ALA . 2.7 t -73.63 -46.65 47.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.527 0.781 . . . . 0.0 109.265 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.762 HD22 HG23 ' A' ' 40' ' ' ILE . 19.1 mt -96.1 177.83 5.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.31 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.725 ' HB3' ' HB2' ' A' ' 41' ' ' LEU . . . -121.8 130.95 53.79 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.531 1.144 . . . . 0.0 109.36 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.434 ' NH1' ' HB2' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -125.68 142.6 51.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 110.329 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.499 ' HB3' ' CD2' ' A' ' 36' ' ' HIS . 26.6 t -70.28 138.6 51.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.123 . . . . 0.0 108.305 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.549 ' HG2' HD12 ' A' ' 35' ' ' ILE . 28.0 ptt85 -57.31 -16.67 9.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 110.27 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' ILE . . . . . 0.549 HD12 ' HG2' ' A' ' 34' ' ' ARG . 4.6 mp -103.23 -18.33 6.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 109.306 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' HIS . . . . . 0.499 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 2.5 m-70 -128.86 113.36 15.17 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 109.647 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' ASN . . . . . 0.494 ' H ' ' ND2' ' A' ' 37' ' ' ASN . 1.3 p30 -96.36 -8.48 32.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 82.3 m-20 -99.31 10.04 42.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.286 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.646 HG12 HD13 ' A' ' 41' ' ' LEU . 3.5 t -98.53 150.22 5.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.452 1.095 . . . . 0.0 109.322 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' ILE . . . . . 0.762 HG23 HD22 ' A' ' 30' ' ' LEU . 38.3 mt -126.0 127.75 71.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . 0.725 ' HB2' ' HB3' ' A' ' 31' ' ' ALA . 9.9 mp -126.11 136.37 52.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.447 ' OD1' ' N ' ' A' ' 87' ' ' ILE . 0.8 OUTLIER -78.66 115.82 18.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.286 -179.964 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 11.2 t -97.17 -38.78 9.58 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 109.971 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 95.56 28.59 9.48 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.456 1.098 . . . . 0.0 110.987 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 15.6 p30 -99.09 170.46 8.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 0.766 . . . . 0.0 109.286 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 3.5 t70 -53.18 103.73 0.08 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.159 . . . . 0.0 109.31 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.46 -18.74 58.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 0.0 109.301 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 5.6 t -56.36 -31.81 64.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.555 1.159 . . . . 0.0 110.004 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 31.8 m -60.69 -51.14 70.65 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.106 . . . . 0.0 109.98 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.773 ' H ' HG21 ' A' ' 29' ' ' VAL . . . -64.82 -38.18 90.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.258 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.9 ' O ' HG23 ' A' ' 55' ' ' THR . 19.7 m-85 -66.65 -34.04 76.99 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.558 1.161 . . . . 0.0 110.993 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.41 -50.28 53.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 109.268 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.578 HD11 HG22 ' A' ' 23' ' ' THR . 2.3 tm? -71.04 -27.92 64.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 109.303 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . 0.814 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -70.22 -50.38 27.99 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.443 1.089 . . . . 0.0 110.987 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.9 HG23 ' O ' ' A' ' 51' ' ' TYR . 57.5 p -62.99 -43.16 99.55 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 0.76 . . . . 0.0 110.387 179.937 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 37.3 t80 -62.58 -42.11 99.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 0.0 111.009 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 2.3 tp -76.37 -28.03 56.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 109.331 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . 0.883 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 3.1 m-85 -79.64 -27.38 40.92 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 110.976 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 7.6 tt0 -114.73 115.47 27.12 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.106 . . . . 0.0 110.314 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 7.7 pttm -61.27 -37.25 82.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.234 -179.918 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 24.9 m-20 -113.74 170.31 8.35 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.478 1.111 . . . . 0.0 109.345 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 4.3 m120 -120.74 112.67 19.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 109.312 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 84.8 p -149.82 172.83 14.51 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 109.98 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 93.4 m -72.58 -56.43 5.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.125 . . . . 0.0 108.303 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 29.2 m-20 -122.96 157.05 33.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 109.319 179.954 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 6.6 tp -163.44 156.38 18.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 0.0 109.276 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -47.44 -37.43 11.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 111.016 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 39.9 m-80 -89.43 122.54 32.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.33 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 2.0 m -75.78 123.62 25.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 0.0 110.408 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.868 HD11 HG22 ' A' ' 55' ' ' THR . 3.7 tp -68.61 -27.19 65.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.272 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 18.4 m -52.24 -32.57 37.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.587 1.18 . . . . 0.0 110.399 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 12.2 tp10 -60.45 -45.13 94.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 0.0 110.308 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . 0.883 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -66.59 -51.28 58.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.578 1.174 . . . . 0.0 109.323 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 74' ' ' ARG . . . . . . . . . . . . . 51.5 ttp85 -55.45 -36.67 66.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 110.274 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . 0.466 ' HA ' ' CD ' ' A' ' 78' ' ' LYS . 20.1 t70 -76.0 -30.62 58.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 109.318 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -64.94 -43.37 92.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 179.962 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . 0.774 HG12 HD11 ' A' ' 24' ' ' LEU . 3.3 mt -72.59 -49.23 42.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.142 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . 0.466 ' CD ' ' HA ' ' A' ' 75' ' ' ASP . 0.0 OUTLIER -62.2 -28.94 70.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.968 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 79' ' ' ASP . . . . . 0.424 ' CB ' ' O ' ' A' ' 75' ' ' ASP . 13.3 m-20 -69.13 -51.21 40.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -65.71 -33.63 76.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.448 1.093 . . . . 0.0 109.304 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.733 ' CE1' HG22 ' A' ' 77' ' ' ILE . 3.5 m-30 -65.21 -53.23 47.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 111.019 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 34.5 tt0 -69.02 -32.79 72.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 110.299 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 4.2 t -60.08 -47.61 85.16 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.998 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 84' ' ' TYR . . . . . 0.567 ' CD2' ' HB ' ' A' ' 40' ' ' ILE . 30.5 m-85 -92.76 -11.69 33.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 110.983 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 85' ' ' CYS . . . . . 0.453 ' N ' ' O ' ' A' ' 81' ' ' TYR . 7.4 t -47.58 142.14 4.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 108.33 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 104.4 -1.23 43.14 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.457 1.098 . . . . 0.0 110.968 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 87' ' ' ILE . . . . . 0.517 HD11 ' O ' ' A' ' 40' ' ' ILE . 1.3 pt -126.65 101.86 8.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.573 0.808 . . . . 0.0 109.262 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 9.4 p-10 -99.07 -10.1 23.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 40.7 t0 -143.05 138.4 29.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 90' ' ' CYS . . . . . 0.467 ' N ' HD21 ' A' ' 41' ' ' LEU . 8.0 t -51.74 107.41 0.82 Allowed Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 108.34 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.404 ' O ' ' N ' ' A' ' 95' ' ' LYS . 18.4 Cg_endo -74.97 -40.46 0.9 Allowed 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.423 1.749 . . . . 0.0 110.997 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . 0.46 ' CG ' ' SG ' ' A' ' 90' ' ' CYS . 16.6 pt20 -57.3 -35.17 69.49 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 110.303 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 93' ' ' CYS . . . . . 0.403 ' N ' ' HG3' ' A' ' 92' ' ' GLN . 1.7 m -76.03 -34.41 59.67 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.54 1.15 . . . . 0.0 108.306 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 67.2 m -80.71 -11.04 59.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 110.032 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.404 ' N ' ' O ' ' A' ' 91' ' ' PRO . 28.7 tptt -100.67 -27.44 13.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.57 1.169 . . . . 0.0 109.335 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 20.1 t80 -144.12 151.95 40.27 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 0.0 110.965 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 18.9 tt -128.44 132.87 67.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 14.9 t0 -95.9 102.45 14.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.145 . . . . 0.0 109.257 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 22.6 m-20 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 109.264 179.998 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.4 mp0 . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.289 -0.263 . . . . 0.0 110.289 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 8.3 p-10 -102.14 -25.19 13.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 35.9 mt-30 -63.69 -32.82 74.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 110.253 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.676 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 8.6 mm-40 -55.62 -40.76 72.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 110.309 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 6.6 tp60 -57.19 -43.53 82.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.481 1.113 . . . . 0.0 110.316 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 7.3 t90 -54.2 -32.37 55.45 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.961 -1.125 . . . . 0.0 107.961 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.676 ' HB3' ' O ' ' A' ' 17' ' ' GLU . . . -57.63 -36.38 71.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.118 . . . . 0.0 109.294 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . 0.703 ' HG3' HD22 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -61.11 -12.5 12.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.491 1.119 . . . . 0.0 110.984 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 30.6 tt0 -45.64 -73.02 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 110.329 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 1.048 HG22 HD11 ' A' ' 53' ' ' LEU . 91.7 m -71.26 -53.02 15.77 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.098 . . . . 0.0 110.387 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.944 HD12 ' HA3' ' A' ' 54' ' ' GLY . 1.6 tt -36.93 -59.78 0.67 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 109.277 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' MET . . . . . 0.726 ' N ' HD23 ' A' ' 24' ' ' LEU . 2.7 ptm -72.52 -31.34 65.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 110.973 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -66.67 -8.9 49.64 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.513 1.133 . . . . 0.0 110.957 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -66.62 -6.5 15.6 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.557 0.798 . . . . 0.0 109.951 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.38 6.1 56.73 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.487 1.117 . . . . 0.0 110.999 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.635 HG21 ' N ' ' A' ' 50' ' ' ALA . 79.7 t -73.42 -46.41 49.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.476 0.751 . . . . 0.0 109.312 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 1.001 HD11 ' CE1' ' A' ' 81' ' ' TYR . 83.6 mt -103.78 178.6 4.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 109.256 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -129.76 137.69 50.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.14 . . . . 0.0 109.317 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 5.2 ptm180 -125.13 142.24 51.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 110.3 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.592 ' SG ' HG22 ' A' ' 35' ' ' ILE . 8.3 t -70.34 138.54 51.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 108.334 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 13.8 ptt-85 -55.56 -18.26 7.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.128 . . . . 0.0 110.329 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' ILE . . . . . 0.975 HG23 ' CE1' ' A' ' 36' ' ' HIS . 0.0 OUTLIER -103.57 -19.58 6.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.528 1.143 . . . . 0.0 109.308 179.983 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' HIS . . . . . 0.975 ' CE1' HG23 ' A' ' 35' ' ' ILE . 4.9 m-70 -118.47 104.33 10.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.634 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' ASN . . . . . . . . . . . . . 6.4 m-20 -97.7 -21.59 16.92 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -89.97 -13.56 35.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.424 ' HB ' ' CB ' ' A' ' 36' ' ' HIS . 11.6 t -86.34 155.57 3.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 109.319 179.95 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' ILE . . . . . 0.816 HG23 ' CD2' ' A' ' 84' ' ' TYR . 0.0 OUTLIER -124.78 138.53 53.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 179.988 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . 0.553 ' N ' HD13 ' A' ' 40' ' ' ILE . 1.5 mt -129.57 136.69 50.11 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.525 1.141 . . . . 0.0 109.268 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.42 ' O ' ' CB ' ' A' ' 88' ' ' ASP . 10.6 t70 -77.36 126.17 30.49 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 109.326 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' SER . . . . . . . . . . . . . 1.7 t -102.0 -36.3 8.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.562 1.164 . . . . 0.0 109.973 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 92.8 30.72 9.27 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.499 1.124 . . . . 0.0 110.973 179.951 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 31.0 m120 -99.91 172.79 7.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 0.768 . . . . 0.0 109.298 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -56.29 110.54 0.78 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 109.288 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.499 ' HB1' ' CE1' ' A' ' 51' ' ' TYR . . . -73.64 -11.32 60.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.106 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 1.4 m -53.37 -31.8 46.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.125 . . . . 0.0 110.022 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . 0.451 ' HB2' HG22 ' A' ' 29' ' ' VAL . 0.7 OUTLIER -67.56 -46.68 71.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.971 179.997 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.652 ' HB1' HD21 ' A' ' 24' ' ' LEU . . . -69.79 -29.14 66.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 109.319 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.499 ' CE1' ' HB1' ' A' ' 47' ' ' ALA . 8.6 m-30 -71.86 -47.4 53.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 111.031 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' LYS . . . . . 0.425 ' O ' HG22 ' A' ' 55' ' ' THR . 43.2 tttm -69.55 -49.81 50.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.428 1.08 . . . . 0.0 109.31 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 1.048 HD11 HG22 ' A' ' 23' ' ' THR . 0.0 OUTLIER -67.15 -38.89 86.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 179.972 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . 0.944 ' HA3' HD12 ' A' ' 24' ' ' LEU . . . -60.36 -51.37 59.18 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.481 1.113 . . . . 0.0 110.992 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.48 ' HB ' HD13 ' A' ' 70' ' ' LEU . 1.5 t -65.77 -33.86 76.83 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 0.751 . . . . 0.0 110.392 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 11.0 t80 -59.24 -52.09 67.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.437 1.086 . . . . 0.0 110.978 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.494 HD12 ' HA ' ' A' ' 57' ' ' LEU . 10.1 tp -71.63 -49.26 41.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.343 179.95 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . 0.597 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 3.7 m-85 -51.76 -32.36 30.56 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.997 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . 0.42 ' HG3' ' ND2' ' A' ' 68' ' ' ASN . 9.1 tm0? -133.81 111.29 10.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 110.335 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 2.8 mptt -100.9 176.06 5.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.13 . . . . 0.0 109.273 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 92.6 m-20 -74.21 98.51 3.19 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 109.31 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 4.1 m120 -109.64 -41.05 4.66 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 109.304 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 1.7 t 65.86 26.25 11.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 109.956 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 44.6 t -104.72 -40.33 6.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 108.341 179.956 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 39.3 t30 -99.5 178.21 4.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.116 . . . . 0.0 109.281 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 2.6 mt -90.99 -63.75 1.22 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . 0.494 ' CG ' ' O ' ' A' ' 67' ' ' PHE . 10.7 p90 -158.02 126.27 5.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 0.0 110.961 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . 0.42 ' ND2' ' HG3' ' A' ' 59' ' ' GLN . 0.7 OUTLIER -87.47 144.98 26.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.256 -179.98 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.3 m -74.44 119.7 18.99 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.527 1.142 . . . . 0.0 110.402 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.644 HD12 ' O ' ' A' ' 70' ' ' LEU . 4.6 tp -73.31 -20.39 60.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.285 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 2.1 t -51.82 -35.39 44.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.146 . . . . 0.0 110.434 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 13.9 tt0 -62.36 -50.73 70.44 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.544 1.152 . . . . 0.0 110.328 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . 0.597 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -62.19 -51.71 66.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 74' ' ' ARG . . . . . 0.524 ' O ' ' CB ' ' A' ' 78' ' ' LYS . 23.8 ttm180 -60.98 -30.62 70.37 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.154 . . . . 0.0 110.267 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 13.8 m-20 -71.04 -35.32 71.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.466 1.104 . . . . 0.0 109.268 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.49 -51.48 56.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 109.28 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . 0.773 HG21 HD11 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -70.55 -30.8 44.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.432 1.082 . . . . 0.0 109.314 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . 0.524 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 14.5 tppt? -66.62 -39.82 88.49 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.309 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 79' ' ' ASP . . . . . 0.443 ' O ' ' N ' ' A' ' 83' ' ' SER . 0.6 OUTLIER -74.48 -46.33 40.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.324 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -58.5 -50.88 72.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 109.314 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 1.001 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.5 m-85 -58.65 -45.77 88.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 1.137 . . . . 0.0 111.014 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.9 tm-20 -72.04 -23.57 61.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.349 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.443 ' N ' ' O ' ' A' ' 79' ' ' ASP . 72.9 p -79.72 -34.97 39.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 110.015 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 84' ' ' TYR . . . . . 0.816 ' CD2' HG23 ' A' ' 40' ' ' ILE . 33.6 m-85 -103.94 0.18 29.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 110.998 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 85' ' ' CYS . . . . . 0.47 ' N ' ' O ' ' A' ' 81' ' ' TYR . 28.7 p -47.87 134.78 12.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 108.267 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 89.31 -1.28 82.14 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.491 1.119 . . . . 0.0 111.012 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 87' ' ' ILE . . . . . 0.421 HD12 ' HA ' ' A' ' 84' ' ' TYR . 20.4 mt -119.58 94.18 2.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.486 0.757 . . . . 0.0 109.298 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . 0.42 ' CB ' ' O ' ' A' ' 42' ' ' ASP . 0.0 OUTLIER -109.74 -19.57 13.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 1.106 . . . . 0.0 109.31 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 17.2 m-20 -158.54 150.44 21.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 109.266 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 2.6 m -77.11 142.61 68.8 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.457 1.098 . . . . 0.0 108.326 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.47 ' O ' ' CB ' ' A' ' 95' ' ' LYS . 18.4 Cg_endo -74.93 -30.44 7.28 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.485 1.781 . . . . 0.0 111.019 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . 0.411 ' O ' ' N ' ' A' ' 96' ' ' TYR . 9.2 mm100 -78.69 -49.85 12.42 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 110.28 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 93' ' ' CYS . . . . . . . . . . . . . 73.7 m -56.3 -32.93 65.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 108.311 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 4.9 t -86.7 -28.86 22.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 110.046 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.47 ' CB ' ' O ' ' A' ' 91' ' ' PRO . 26.5 tptp -83.39 -5.55 59.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.479 1.112 . . . . 0.0 109.284 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . 0.441 ' CE2' HG22 ' A' ' 97' ' ' ILE . 25.7 t80 -80.23 -178.44 6.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.465 1.103 . . . . 0.0 110.972 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . 0.441 HG22 ' CE2' ' A' ' 96' ' ' TYR . 2.8 tt -75.56 133.41 31.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.464 1.103 . . . . 0.0 109.311 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 8.8 m-20 -95.93 102.45 14.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 109.278 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.5 pt-20 . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 110.272 -0.27 . . . . 0.0 110.272 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 5.4 t70 -118.55 166.95 12.09 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.324 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 50.0 mt-30 -69.4 -37.44 77.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 110.285 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 13.1 tt0 -68.57 -47.13 67.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 110.307 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 16.5 tt0 -56.11 -32.31 64.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.127 . . . . 0.0 110.294 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' TRP . . . . . . . . . . . . . 6.5 t90 -60.61 -32.9 72.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 108.042 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.489 ' HA ' ' CD2' ' A' ' 57' ' ' LEU . . . -73.99 -45.7 48.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 109.305 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . 0.512 ' HE1' HD12 ' A' ' 40' ' ' ILE . 17.2 mmm -53.17 -36.64 61.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.108 . . . . 0.0 111.029 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.419 ' C ' ' O ' ' A' ' 21' ' ' MET . 20.1 mt-30 -37.38 -75.56 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.131 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.561 HG23 HD11 ' A' ' 53' ' ' LEU . 1.3 t -57.47 -42.21 82.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.38 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.972 ' HA ' HD12 ' A' ' 53' ' ' LEU . 1.6 tp -38.56 -78.13 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.59 1.181 . . . . 0.0 109.329 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' MET . . . . . 0.575 ' HE1' ' HB ' ' A' ' 40' ' ' ILE . 1.3 ptp -61.01 -26.54 67.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.483 1.114 . . . . 0.0 110.98 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -58.21 -23.18 52.2 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.526 1.141 . . . . 0.0 110.967 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 3.3 t -63.69 -8.99 11.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 0.742 . . . . 0.0 109.979 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 98.66 12.35 44.36 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.479 1.112 . . . . 0.0 111.061 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 1.012 HG11 ' HB2' ' A' ' 50' ' ' ALA . 74.5 t -74.22 -47.25 41.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.519 0.776 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.744 HD11 ' CE1' ' A' ' 81' ' ' TYR . 13.0 mt -106.55 178.86 4.44 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.147 . . . . 0.0 109.287 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -115.95 131.41 56.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 109.348 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -125.21 147.93 48.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 110.281 -179.93 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.635 ' CB ' ' CD2' ' A' ' 36' ' ' HIS . 6.8 m -90.2 132.14 35.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.095 . . . . 0.0 108.256 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 8.6 tpp85 -55.53 -27.66 50.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 110.334 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' ILE . . . . . 0.869 HG23 ' CE1' ' A' ' 36' ' ' HIS . 3.0 tt -91.38 -19.64 7.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.105 . . . . 0.0 109.322 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' HIS . . . . . 0.869 ' CE1' HG23 ' A' ' 35' ' ' ILE . 1.3 m-70 -116.53 104.02 11.0 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.589 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' ASN . . . . . 0.446 HD22 ' N ' ' A' ' 37' ' ' ASN . 1.2 m-80 -97.25 -24.97 15.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 52.7 m-20 -97.85 22.27 9.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 43.1 t -122.32 144.3 32.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.283 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' ILE . . . . . 0.751 HG23 ' CD2' ' A' ' 84' ' ' TYR . 0.2 OUTLIER -126.06 118.35 51.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 109.327 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 7.7 mt -109.78 136.47 49.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.12 . . . . 0.0 109.303 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.451 ' HA ' ' CD2' ' A' ' 30' ' ' LEU . 7.4 t0 -66.23 121.82 16.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.297 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' SER . . . . . 0.565 ' H ' HD23 ' A' ' 30' ' ' LEU . 8.5 t -99.03 -26.95 14.07 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.445 1.091 . . . . 0.0 110.013 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 74.13 18.6 79.77 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.464 1.103 . . . . 0.0 111.019 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 7.2 t30 -81.22 178.44 8.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 0.749 . . . . 0.0 109.326 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 65.3 m-20 -56.25 105.66 0.21 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.267 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.425 ' O ' ' CD2' ' A' ' 51' ' ' TYR . . . -69.22 -11.44 60.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 109.343 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 55.9 p -65.15 -51.79 59.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 110.026 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . 0.479 ' HB2' HG22 ' A' ' 29' ' ' VAL . 0.9 OUTLIER -52.22 -41.31 62.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.134 . . . . 0.0 110.017 179.994 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 1.012 ' HB2' HG11 ' A' ' 29' ' ' VAL . . . -67.98 -50.03 58.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.27 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.566 ' O ' HG23 ' A' ' 55' ' ' THR . 6.2 m-85 -56.48 -33.17 65.7 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.489 1.118 . . . . 0.0 110.996 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -70.65 -49.42 47.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 109.327 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.972 HD12 ' HA ' ' A' ' 24' ' ' LEU . 3.4 tm? -64.72 -28.45 69.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.32 179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . 0.606 ' O ' ' CD2' ' A' ' 58' ' ' TYR . . . -76.57 -44.37 16.33 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.53 1.144 . . . . 0.0 111.033 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.566 HG23 ' O ' ' A' ' 51' ' ' TYR . 2.6 p -63.22 -34.94 78.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 0.779 . . . . 0.0 110.384 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' TYR . . . . . . . . . . . . . 23.7 t80 -73.34 -52.03 15.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.541 1.151 . . . . 0.0 110.987 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.519 HD13 HG21 ' A' ' 23' ' ' THR . 2.2 tp -59.37 -49.48 77.65 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.288 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . 0.739 ' CD2' ' HB1' ' A' ' 73' ' ' ALA . 10.5 m-85 -61.65 -40.39 94.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 0.0 111.007 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . 0.504 ' CG ' ' O ' ' A' ' 55' ' ' THR . 35.3 mm-40 -73.79 175.82 6.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 110.313 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 10.4 mmtp 51.64 44.76 28.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 61' ' ' ASP . . . . . . . . . . . . . 36.6 t0 -83.6 144.13 29.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 93.9 m-20 -46.67 -35.77 6.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.335 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 33.4 m -85.18 177.74 7.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 110.01 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 2.0 t -53.61 162.84 0.76 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 108.261 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 61.0 t30 -102.38 -19.95 14.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.304 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.544 HD23 ' C ' ' A' ' 66' ' ' LEU . 7.2 tt -63.23 -50.47 70.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.564 1.165 . . . . 0.0 109.288 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 5.5 t80 -50.46 -50.0 53.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.415 1.072 . . . . 0.0 110.979 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 33.9 t30 -76.03 133.51 40.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.254 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 14.4 m -117.65 148.9 41.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 110.425 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.446 HD21 HG22 ' A' ' 55' ' ' THR . 0.1 OUTLIER -65.95 -40.41 91.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.152 . . . . 0.0 109.296 -179.965 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 24.1 m -57.33 -44.0 83.86 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.46 1.1 . . . . 0.0 110.364 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 22.1 mm-40 -58.34 -49.74 76.13 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.533 1.145 . . . . 0.0 110.299 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . 0.739 ' HB1' ' CD2' ' A' ' 58' ' ' TYR . . . -58.66 -51.27 70.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 0.0 109.281 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 74' ' ' ARG . . . . . 0.533 ' HG2' ' CE1' ' A' ' 51' ' ' TYR . 4.7 tmm_? -55.13 -33.74 63.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 110.299 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 8.7 t70 -75.48 -30.57 59.93 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -66.08 -47.3 74.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.123 . . . . 0.0 109.274 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . 0.718 HG21 HD21 ' A' ' 24' ' ' LEU . 10.3 mt -77.88 -34.68 19.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.449 1.093 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . 0.5 ' CB ' ' O ' ' A' ' 74' ' ' ARG . 0.0 OUTLIER -69.2 -31.09 69.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 0.0 109.31 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 79' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -75.14 -50.02 17.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -59.76 -49.58 77.16 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 109.312 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.744 ' CE1' HD11 ' A' ' 30' ' ' LEU . 3.6 m-85 -60.57 -42.89 97.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.14 . . . . 0.0 111.017 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 30.2 tt0 -71.48 -24.47 62.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.142 . . . . 0.0 110.282 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 62.2 m -80.62 -36.47 32.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.098 . . . . 0.0 110.008 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 84' ' ' TYR . . . . . 0.751 ' CD2' HG23 ' A' ' 40' ' ' ILE . 45.2 m-85 -102.35 3.36 37.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.447 1.092 . . . . 0.0 111.001 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 85' ' ' CYS . . . . . 0.499 ' CB ' ' O ' ' A' ' 81' ' ' TYR . 0.1 OUTLIER -71.35 142.31 50.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 108.315 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 107.96 -5.38 34.35 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.483 1.114 . . . . 0.0 110.983 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 87' ' ' ILE . . . . . 0.479 ' CG1' ' O ' ' A' ' 84' ' ' TYR . 9.9 pt -126.65 104.69 13.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.505 0.767 . . . . 0.0 109.316 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 2.9 p-10 -121.75 -0.9 9.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.336 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 19.2 m-20 -127.8 139.49 52.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 90' ' ' CYS . . . . . . . . . . . . . 26.2 t -106.1 108.45 61.72 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.434 1.084 . . . . 0.0 108.316 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.429 ' O ' ' N ' ' A' ' 95' ' ' LYS . 18.3 Cg_endo -74.97 -32.98 4.97 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.528 1.804 . . . . 0.0 111.04 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 58.5 tp60 -63.31 -42.67 99.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 110.297 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 93' ' ' CYS . . . . . 0.598 ' O ' ' CD1' ' A' ' 96' ' ' TYR . 1.6 m -65.39 -32.86 74.71 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.117 . . . . 0.0 108.324 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 50.6 m -86.65 -13.35 45.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.512 1.133 . . . . 0.0 109.988 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 91' ' ' PRO . 4.6 ttmt -92.38 -21.4 20.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.304 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . 0.598 ' CD1' ' O ' ' A' ' 93' ' ' CYS . 0.0 OUTLIER -64.25 -178.29 0.35 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 111.044 179.976 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . 0.583 ' O ' ' CE2' ' A' ' 96' ' ' TYR . 5.2 mm -96.43 161.14 2.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.565 1.166 . . . . 0.0 109.288 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . 0.454 ' N ' ' CG2' ' A' ' 97' ' ' ILE . 7.8 p-10 -95.81 102.46 14.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 109.299 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 24.8 t70 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.967 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 100' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_