data_1jo6_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 1jo6 _Structure_validation_residue.Date_analyzed 2016-10-06 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 13.0 mtmt . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -101.21 -12.01 19.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.149 . . . . 0.0 110.288 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 27.2 m120 -122.15 36.62 4.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 109.254 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.473 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 1.2 pp -108.92 -30.35 2.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.141 . . . . 0.0 109.322 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.563 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 30.8 p90 -54.15 -44.5 71.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.15 . . . . 0.0 110.951 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.563 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.6 OUTLIER -69.24 -8.25 44.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 110.334 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 27' ' ' ASP . 1.1 ttpt -86.29 -64.37 1.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.473 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.85 -49.96 6.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.122 . . . . 0.0 109.314 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.9 mtp180 -54.33 -26.9 32.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.282 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.448 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER -76.23 -20.5 57.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.284 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -85.67 -19.7 30.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 109.583 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.29 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.502 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 2.5 mtp180 -82.87 -12.74 57.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 110.317 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 24.2 t-20 -101.89 24.44 9.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.102 . . . . 0.0 109.304 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.656 ' CD1' ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -87.73 -49.33 14.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.326 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.656 ' N ' ' CD1' ' A' ' 21' ' ' ILE . 7.6 p90 -46.01 -40.44 10.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 110.987 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.505 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 3.6 tp-100 -73.74 -26.65 60.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 110.316 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.0 OUTLIER -67.82 -68.05 0.41 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.59 1.181 . . . . 0.0 109.293 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.468 ' CD1' HD11 ' A' ' 21' ' ' ILE . 2.4 mp -47.1 -49.46 7.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.456 1.098 . . . . 0.0 109.289 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 2.4 mtp180 -53.42 -26.49 20.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 110.337 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.431 ' N ' ' O ' ' A' ' 24' ' ' LYS . 1.4 t0 -80.51 -20.83 42.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.476 1.11 . . . . 0.0 109.248 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . 0.416 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -74.49 -42.23 59.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 109.597 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 32.8 t70 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.334 179.982 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.51 ' O ' ' CD1' ' A' ' 21' ' ' ILE . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.311 -0.625 . . . . 0.0 109.311 . . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.2 mtm-85 -104.1 -10.54 17.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.152 . . . . 0.0 110.267 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.435 ' O ' ' CG ' ' A' ' 20' ' ' ASN . 1.4 p30 -114.73 25.12 11.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 109.334 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.51 ' CD1' ' O ' ' A' ' 18' ' ' LYS . 1.2 pp -106.04 -27.91 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 109.324 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.525 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 24.4 p90 -50.68 -42.31 56.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.948 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.525 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 5.9 tt0 -71.89 -16.4 62.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 110.332 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 27' ' ' ASP . 1.7 tptt -78.33 -66.94 0.79 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 109.297 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.464 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.86 -49.88 6.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.49 -26.63 21.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.304 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.451 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.8 OUTLIER -77.57 -20.67 53.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 109.304 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . 0.42 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -103.77 -0.23 29.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 0.0 109.605 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 1.5 mttp . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.505 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 6.6 mtm180 -83.31 -12.93 56.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.282 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 50.1 t30 -101.97 24.68 9.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 109.278 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.657 ' CD1' ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -88.14 -49.46 14.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 109.315 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.657 ' N ' ' CD1' ' A' ' 21' ' ' ILE . 7.8 p90 -45.6 -40.47 8.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 111.001 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.506 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -73.58 -28.11 61.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.135 . . . . 0.0 110.287 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 21' ' ' ILE . 1.1 tttt -66.13 -67.77 0.42 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.273 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.464 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.4 mp -47.08 -49.54 7.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 0.0 109.323 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -53.25 -26.24 17.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 110.305 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.426 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.4 OUTLIER -79.04 -22.03 45.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.243 -179.965 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . 0.404 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -87.42 -21.19 25.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 109.565 -179.942 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.471 ' O ' ' CD1' ' A' ' 21' ' ' ILE . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -98.14 -11.86 22.38 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 0.0 110.314 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 7.2 t-20 -123.35 38.86 4.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.471 ' CD1' ' O ' ' A' ' 18' ' ' LYS . 1.2 pp -111.9 -32.0 2.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.497 1.123 . . . . 0.0 109.328 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.565 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 25.3 p90 -53.6 -44.25 69.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 110.976 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.565 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 1.1 tt0 -68.95 -10.23 56.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 110.337 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.2 OUTLIER -83.92 -64.34 1.18 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.108 . . . . 0.0 109.289 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.467 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.89 -49.91 6.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 109.328 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.73 -26.66 24.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.098 . . . . 0.0 110.306 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.449 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.4 OUTLIER -76.02 -20.84 57.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 179.954 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -84.39 -27.21 27.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.476 1.11 . . . . 0.0 109.582 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 109.331 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 10.0 mttt . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -100.95 -11.77 19.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 110.343 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.444 ' ND2' ' O ' ' A' ' 20' ' ' ASN . 6.9 p-10 -122.36 36.67 4.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 0.0 109.305 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.467 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 1.2 pp -108.99 -30.46 2.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.344 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.557 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 30.5 p90 -54.16 -44.42 71.44 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.102 . . . . 0.0 111.003 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.557 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 7.7 tt0 -69.39 -8.5 47.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 110.289 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -85.94 -64.33 1.17 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.467 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.88 -49.86 6.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -53.27 -26.58 18.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.534 1.146 . . . . 0.0 110.321 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.448 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER -80.63 -21.16 41.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 0.0 109.331 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . 0.402 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -87.12 -17.31 33.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 109.624 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.479 ' O ' ' CD1' ' A' ' 21' ' ' ILE . 13.8 mttt . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 5.4 mtp180 -97.94 -11.77 22.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 0.0 110.258 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 18.2 t30 -123.62 39.04 4.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.282 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.482 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 1.2 pp -112.15 -31.98 2.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.566 1.166 . . . . 0.0 109.273 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.538 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 26.7 p90 -51.79 -42.49 62.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 110.963 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.538 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 2.3 tt0 -75.03 -1.72 24.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -94.97 -63.91 1.12 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 109.3 -179.964 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.482 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -44.42 -59.69 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.31 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -52.84 -26.5 14.79 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.107 . . . . 0.0 110.337 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.6 OUTLIER -77.0 -24.01 52.22 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . 0.422 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -67.8 -33.79 75.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.584 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 20.3 t70 . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.494 1.121 . . . . 0.0 109.277 -179.999 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.521 ' O ' ' CD1' ' A' ' 21' ' ' ILE . 4.1 mttt . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -100.88 -11.26 19.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.292 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.437 ' OD1' ' C ' ' A' ' 20' ' ' ASN . 20.8 p-10 -119.79 35.39 4.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.521 ' CD1' ' O ' ' A' ' 18' ' ' LYS . 1.1 pp -107.09 -37.75 3.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 0.0 109.297 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.63 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 6.9 p90 -49.03 -45.36 42.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.544 1.152 . . . . 0.0 111.051 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.63 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -39.9 -28.73 0.05 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 0.0 110.318 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.456 ' O ' ' N ' ' A' ' 27' ' ' ASP . 12.6 tptt -81.68 -69.4 0.62 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.456 1.097 . . . . 0.0 109.276 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . . . . . . . . . 1.7 mp -46.36 -49.57 5.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.319 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -55.82 -28.48 56.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.567 1.167 . . . . 0.0 110.308 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.456 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.5 OUTLIER -74.69 -24.67 58.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 109.357 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -66.98 -31.44 72.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.631 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 4.2 t70 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 180.0 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.499 ' O ' ' CD1' ' A' ' 21' ' ' ILE . 2.0 mtmt . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -103.83 -11.84 17.29 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.12 . . . . 0.0 110.284 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.414 ' O ' ' CG ' ' A' ' 20' ' ' ASN . 1.5 p30 -112.16 22.98 14.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.337 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.499 ' CD1' ' O ' ' A' ' 18' ' ' LYS . 1.2 pp -106.53 -23.57 4.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.49 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 26.0 p90 -45.81 -40.66 10.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.456 1.098 . . . . 0.0 111.017 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.49 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 33.5 tp60 -75.17 -25.71 58.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 0.0 110.298 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.466 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.0 OUTLIER -67.83 -63.02 1.14 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 109.35 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.487 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.1 mp -46.77 -49.53 6.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.122 . . . . 0.0 109.303 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -56.39 -27.65 56.93 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.085 . . . . 0.0 110.295 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.4 OUTLIER -73.5 -21.02 60.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 109.276 -179.994 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -81.39 -27.14 34.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.575 1.172 . . . . 0.0 109.629 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.4 t70 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.287 -179.996 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -100.9 -11.66 19.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.303 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 4.2 t-20 -122.4 36.75 4.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.28 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.468 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 1.2 pp -109.1 -30.69 2.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 109.233 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.566 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 28.0 p90 -54.03 -44.5 71.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 111.025 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.566 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.1 OUTLIER -69.5 -7.45 38.21 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 110.309 179.959 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.1 OUTLIER -87.2 -64.25 1.18 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.468 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.82 -49.98 6.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.37 -26.63 20.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 110.307 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.448 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.7 OUTLIER -80.96 -21.14 40.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.315 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . 0.4 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -86.44 -19.81 29.08 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.461 1.1 . . . . 0.0 109.592 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.448 1.092 . . . . 0.0 109.322 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.499 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -83.16 -12.81 56.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.315 179.997 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 65.5 t30 -102.03 24.64 9.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.649 ' CD1' ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -88.03 -49.21 14.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.299 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.649 ' N ' ' CD1' ' A' ' 21' ' ' ILE . 7.8 p90 -45.95 -40.5 10.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 1.1 . . . . 0.0 110.972 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.503 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.6 OUTLIER -73.64 -26.67 60.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.15 . . . . 0.0 110.249 -179.958 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' ILE . 1.1 ttpm? -67.24 -66.71 0.52 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 109.318 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.468 ' CD1' HD12 ' A' ' 21' ' ' ILE . 2.4 mp -46.92 -49.58 6.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 109.265 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.2 mtp180 -55.23 -27.33 45.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 0.0 110.338 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.445 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.6 OUTLIER -74.22 -19.24 60.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.282 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -99.95 -3.43 32.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.127 . . . . 0.0 109.616 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.1 t70 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.326 179.97 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 28.2 mttt . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -101.31 -12.06 18.95 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 110.26 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 50.7 t30 -122.15 36.6 4.59 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 0.0 109.344 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.477 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 1.2 pp -108.96 -30.09 2.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.558 1.161 . . . . 0.0 109.29 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.543 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 29.4 p90 -52.26 -43.38 64.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 111.04 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.543 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -70.76 -11.45 60.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 110.251 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.447 ' O ' ' N ' ' A' ' 27' ' ' ASP . 4.3 tttt -82.8 -63.98 1.26 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.567 1.167 . . . . 0.0 109.309 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.477 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.1 mp -46.82 -50.47 5.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.157 . . . . 0.0 109.267 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -54.15 -26.89 30.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.533 1.146 . . . . 0.0 110.312 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' LYS . 1.2 t0 -74.97 -18.66 60.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 109.271 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -82.13 -40.1 22.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.612 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 3.5 mtmt . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -100.79 -11.63 19.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 110.304 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 39.7 t30 -122.5 36.76 4.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.474 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 1.2 pp -109.2 -30.43 2.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.114 . . . . 0.0 109.341 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.556 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 33.7 p90 -53.91 -44.42 70.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.132 . . . . 0.0 111.022 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.556 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.1 OUTLIER -69.84 -6.9 35.64 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 0.0 110.274 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.45 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -87.85 -64.29 1.17 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.113 . . . . 0.0 109.28 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.474 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.8 -49.99 6.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 109.29 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -54.33 -27.03 33.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 110.288 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.45 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER -77.16 -17.47 58.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.271 -179.926 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -86.97 -25.33 24.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.565 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.13 . . . . 0.0 109.292 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 18.2 mttt . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.431 ' HB3' ' NH1' ' A' ' 19' ' ' ARG . 1.9 mtm105 -114.88 -16.67 11.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 110.276 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 18.1 t-20 -109.68 27.95 9.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.34 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.468 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 1.2 pp -108.11 -29.7 2.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.108 . . . . 0.0 109.306 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.516 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 15.4 p90 -47.57 -41.23 21.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 110.959 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.516 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -73.34 -22.05 60.4 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.563 1.165 . . . . 0.0 110.313 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' ILE . 1.0 OUTLIER -72.11 -65.7 0.74 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 179.978 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.468 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.76 -49.97 6.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.335 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -54.5 -27.06 35.32 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.497 1.123 . . . . 0.0 110.296 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.441 ' N ' ' O ' ' A' ' 24' ' ' LYS . 2.0 t0 -76.93 -18.47 58.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -89.12 -42.53 11.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 109.617 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 109.353 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 2.5 mttp . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 2.3 mtp180 -115.53 -17.52 11.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.556 1.16 . . . . 0.0 110.293 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 59.5 t30 -109.21 28.08 8.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 109.292 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.474 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 1.2 pp -108.35 -29.73 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 109.326 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.52 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 14.6 p90 -47.27 -41.06 18.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 111.04 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.52 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.7 OUTLIER -73.59 -22.56 60.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.246 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.457 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.8 OUTLIER -71.38 -65.36 0.76 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 0.0 109.314 -179.992 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.474 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.94 -49.68 6.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.305 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -53.93 -26.79 27.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 110.316 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.448 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.7 OUTLIER -77.65 -19.81 54.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.282 -179.987 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -83.94 -27.68 28.37 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.108 . . . . 0.0 109.607 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.451 ' O ' ' CG1' ' A' ' 21' ' ' ILE . 7.6 mtmt . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.427 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 1.9 mtp180 -79.7 -11.74 59.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 110.261 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 59.2 t30 -100.81 22.73 11.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 109.249 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.654 ' CD1' ' N ' ' A' ' 22' ' ' TYR . 2.6 pp -85.84 -54.1 9.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 109.326 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.654 ' N ' ' CD1' ' A' ' 21' ' ' ILE . 6.1 p90 -48.67 -37.49 18.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 111.041 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.483 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 1.7 tm0? -36.37 -30.64 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.481 1.113 . . . . 0.0 110.302 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.507 ' N ' ' O ' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -102.2 -69.22 0.79 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.556 1.16 . . . . 0.0 109.264 -179.973 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.477 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.5 mp -43.55 -64.8 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.127 . . . . 0.0 109.263 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.47 -23.8 4.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.108 . . . . 0.0 110.274 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.468 ' CB ' ' O ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER -74.63 -26.95 60.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.097 . . . . 0.0 109.29 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . 0.444 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -85.22 -21.82 28.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.447 1.092 . . . . 0.0 109.595 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.1 t0 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 -179.997 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 3.6 mttt . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -115.94 -17.09 11.04 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 110.319 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 20.3 t-20 -109.57 27.92 9.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.464 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 1.2 pp -108.28 -29.71 2.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.585 1.178 . . . . 0.0 109.335 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.519 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 14.5 p90 -47.96 -41.56 25.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 110.957 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.519 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 27.8 tp60 -72.67 -20.68 61.2 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.116 . . . . 0.0 110.309 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.446 ' N ' ' O ' ' A' ' 21' ' ' ILE . 10.2 tttm -73.25 -64.66 0.93 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.464 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.85 -49.92 6.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -54.9 -27.1 40.44 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.296 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.437 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.5 OUTLIER -79.6 -17.71 53.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.336 179.952 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -96.02 -11.5 26.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.575 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.2 t70 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 0.0 109.309 179.983 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.523 ' O ' ' CD1' ' A' ' 21' ' ' ILE . 23.3 mttt . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.432 ' O ' ' CD1' ' A' ' 22' ' ' TYR . 1.4 mtp85 -108.84 -10.17 15.13 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.527 1.142 . . . . 0.0 110.329 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.447 ' CG ' ' O ' ' A' ' 20' ' ' ASN . 1.1 p30 -113.22 26.35 10.53 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.506 1.129 . . . . 0.0 109.258 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.523 ' CD1' ' O ' ' A' ' 18' ' ' LYS . 1.1 pp -106.71 -36.73 3.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.574 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 14.0 p90 -52.33 -43.71 64.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 0.0 111.007 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.574 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 30.5 tt0 -64.48 -30.4 71.43 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 110.321 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.458 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -58.49 -60.8 3.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.47 1.106 . . . . 0.0 109.321 179.968 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . . . . . . . . . 2.3 mt -42.91 -56.7 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.34 179.95 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -59.18 -30.39 68.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.505 1.128 . . . . 0.0 110.293 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.458 ' N ' ' O ' ' A' ' 24' ' ' LYS . 5.8 t0 -68.51 -26.65 65.55 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.557 1.161 . . . . 0.0 109.258 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -73.97 -41.72 61.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.627 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 109.298 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.481 ' O ' ' CG2' ' A' ' 21' ' ' ILE . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.506 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 4.7 mtp180 -67.23 -9.03 36.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.313 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 61.0 t30 -101.3 22.17 12.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.552 1.158 . . . . 0.0 109.311 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.657 ' CD1' ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -84.64 -50.04 15.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.657 ' N ' ' CD1' ' A' ' 21' ' ' ILE . 7.0 p90 -46.26 -39.87 10.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 111.02 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.495 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 14.9 tt0 -74.78 -25.98 59.44 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.456 1.098 . . . . 0.0 110.282 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.454 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.0 OUTLIER -68.74 -67.75 0.45 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.47 ' CD1' HD11 ' A' ' 21' ' ' ILE . 2.3 mp -47.08 -49.45 7.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 -179.943 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -53.48 -26.56 21.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.464 1.102 . . . . 0.0 110.319 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.437 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.6 OUTLIER -79.55 -20.68 46.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 109.249 -179.949 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . 0.4 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -83.73 -23.98 31.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 109.607 179.987 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 109.289 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.49 ' HA ' ' CG2' ' A' ' 21' ' ' ILE . 3.2 mtmt . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.474 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -95.06 -5.65 43.89 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.445 1.091 . . . . 0.0 110.344 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 50.0 t30 -114.15 28.26 8.88 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.497 1.123 . . . . 0.0 109.309 179.936 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.547 ' CD1' ' N ' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -109.86 -36.79 3.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 -179.965 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.564 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 28.8 p90 -41.39 -46.2 3.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 110.997 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.564 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 11.1 tt0 -60.37 -37.9 82.22 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 110.324 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.472 ' N ' ' O ' ' A' ' 21' ' ' ILE . 10.9 tttt -53.42 -72.37 0.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.255 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.465 ' CD1' HG12 ' A' ' 21' ' ' ILE . 2.9 mp -47.19 -48.3 8.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -55.66 -27.41 49.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 110.315 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.415 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.2 OUTLIER -79.98 -19.82 46.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 0.0 109.303 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -84.71 -13.82 50.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 109.598 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.306 179.971 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 2.2 mtpt . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 021 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -101.07 -11.94 19.23 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 110.329 179.989 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.6 t-20 -122.12 36.6 4.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.305 -179.995 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.473 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 1.2 pp -108.87 -30.56 2.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 109.28 -179.972 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.557 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 33.0 p90 -53.69 -44.25 69.6 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.521 1.138 . . . . 0.0 111.028 -179.997 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.557 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 1.6 tt0 -69.81 -8.47 48.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.312 179.962 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -86.24 -64.34 1.17 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 179.988 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.473 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.84 -49.91 6.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.548 1.155 . . . . 0.0 109.294 179.962 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -53.73 -26.67 24.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.31 -179.982 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.449 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.6 OUTLIER -78.12 -20.59 51.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.276 179.972 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . 0.406 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -89.04 -13.29 39.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 0.0 109.589 -179.954 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 109.293 179.993 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.486 ' HA ' ' CG2' ' A' ' 21' ' ' ILE . 15.9 mttt . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.342 -0.614 . . . . 0.0 109.342 . . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -102.68 -5.56 23.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 110.326 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.442 ' HA ' ' CE2' ' A' ' 22' ' ' TYR . 10.4 t-20 -118.34 29.55 7.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 179.97 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.571 ' CD1' ' N ' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -99.89 -29.11 3.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.339 179.946 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.653 ' CD1' ' N ' ' A' ' 23' ' ' GLN . 47.6 p90 -46.67 -46.21 19.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 110.989 -179.955 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.653 ' N ' ' CD1' ' A' ' 22' ' ' TYR . 0.1 OUTLIER -65.57 -21.83 66.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 110.309 -179.994 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.463 ' N ' ' O ' ' A' ' 21' ' ' ILE . 2.2 tttt -68.02 -62.26 1.49 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 109.33 179.971 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . . . . . . . . . 1.9 mp -45.48 -46.76 4.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.319 179.988 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 2.3 mtp180 -63.79 -31.68 72.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 110.296 179.968 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.4 OUTLIER -72.81 -20.65 61.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.105 . . . . 0.0 109.34 179.967 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -83.72 -11.31 57.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.564 1.165 . . . . 0.0 109.6 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.512 1.133 . . . . 0.0 109.328 179.981 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.499 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 3.1 mtp180 -83.11 -12.75 56.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 110.271 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 14.8 t-20 -101.97 24.43 10.03 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.575 1.172 . . . . 0.0 109.311 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.654 ' CD1' ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -87.78 -49.4 14.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.506 1.129 . . . . 0.0 109.297 179.983 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.654 ' N ' ' CD1' ' A' ' 21' ' ' ILE . 7.6 p90 -45.82 -40.46 9.79 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.534 1.146 . . . . 0.0 111.031 179.967 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.499 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 5.3 tt0 -73.71 -27.23 61.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.508 1.13 . . . . 0.0 110.296 179.99 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.1 OUTLIER -67.18 -68.02 0.41 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 -179.996 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.47 ' CD1' HD13 ' A' ' 21' ' ' ILE . 2.4 mp -46.98 -49.69 6.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 179.98 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -53.84 -26.66 25.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 110.269 -179.94 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.435 ' N ' ' O ' ' A' ' 24' ' ' LYS . 3.0 t0 -77.36 -20.43 54.79 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.556 1.16 . . . . 0.0 109.317 179.997 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . 0.4 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -89.63 -21.87 22.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.613 -179.999 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 109.336 179.978 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.494 ' O ' ' CD1' ' A' ' 21' ' ' ILE . 1.3 mttt . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 4.6 mtp180 -100.16 -11.19 20.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.325 179.991 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 9.2 t30 -117.33 32.93 5.88 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.494 ' CD1' ' O ' ' A' ' 18' ' ' LYS . 1.2 pp -111.6 -27.19 2.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 179.972 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.497 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 30.2 p90 -47.46 -40.69 18.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 111.013 179.991 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.497 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 3.4 tp60 -75.22 -22.19 58.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.12 . . . . 0.0 110.287 179.993 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.0 OUTLIER -72.21 -66.73 0.61 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 109.294 -179.993 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.517 ' O ' ' N ' ' A' ' 28' ' ' HIS . 2.2 mp -40.13 -55.97 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.286 179.973 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . 0.446 ' O ' ' N ' ' A' ' 29' ' ' ASP . 0.0 OUTLIER -40.03 -56.02 1.94 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 -179.994 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -47.66 -36.21 10.71 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.986 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . 0.554 ' CD2' ' N ' ' A' ' 29' ' ' ASP . 0.0 OUTLIER -60.47 -35.22 75.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 109.635 -179.98 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.554 ' N ' ' CD2' ' A' ' 28' ' ' HIS . 4.0 t70 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 109.261 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 CA-C-O 120.48 0.181 . . . . 0.0 110.98 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -61.96 -168.87 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 111.041 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -123.55 147.55 27.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 0.0 109.263 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.514 ' CE2' HG22 ' A' ' 5' ' ' THR . 40.4 p-90 -106.3 -25.1 12.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 108.047 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.514 HG22 ' CE2' ' A' ' 4' ' ' TRP . 12.0 p -76.27 -135.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 110.412 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 4.5 t 173.12 111.49 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 0.0 110.01 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 169.23 49.28 0.03 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.472 1.108 . . . . 0.0 110.994 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 19.7 ptt180 -46.95 137.55 7.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 0.763 . . . . 0.0 110.294 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.1 p -116.71 -167.92 1.37 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.456 1.098 . . . . 0.0 110.424 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 84.5 p -78.18 172.73 13.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.964 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 15.1 m -65.04 -96.38 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.148 . . . . 0.0 110.013 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 70.67 7.45 6.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 110.02 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.607 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 27.9 p90 -119.31 -46.16 2.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.09 . . . . 0.0 110.986 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.607 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 4.1 mtp180 -99.08 -28.03 13.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.132 . . . . 0.0 110.313 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . 0.445 ' O ' ' C ' ' A' ' 16' ' ' ASP . 10.3 m170 -61.5 -78.79 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.613 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.445 ' C ' ' O ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -36.94 133.27 0.62 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.489 1.118 . . . . 0.0 109.335 179.957 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -85.86 -27.59 24.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.294 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 13.0 mtmt -81.05 4.36 20.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.288 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -101.21 -12.01 19.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.149 . . . . 0.0 110.288 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 27.2 m120 -122.15 36.62 4.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 109.254 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.473 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 1.2 pp -108.92 -30.35 2.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.141 . . . . 0.0 109.322 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.563 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 30.8 p90 -54.15 -44.5 71.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.15 . . . . 0.0 110.951 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.563 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.6 OUTLIER -69.24 -8.25 44.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 110.334 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 27' ' ' ASP . 1.1 ttpt -86.29 -64.37 1.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.473 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.85 -49.96 6.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.122 . . . . 0.0 109.314 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.9 mtp180 -54.33 -26.9 32.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.282 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.448 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER -76.23 -20.5 57.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.284 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -85.67 -19.7 30.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 109.583 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -77.28 -28.1 53.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.29 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 57.5 mt -56.48 -19.08 13.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.566 1.166 . . . . 0.0 109.303 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -106.59 15.28 25.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.445 ' O ' ' N ' ' A' ' 35' ' ' LYS . 0.3 OUTLIER -105.32 -15.16 15.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.528 1.142 . . . . 0.0 109.314 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.6 mttt -44.66 -31.01 1.03 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.309 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 9.2 mtp180 -88.62 -34.23 17.36 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.338 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 32' ' ' ASP . 0.5 OUTLIER -64.38 175.62 1.29 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.334 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 87.2 m -52.53 163.81 0.4 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.433 1.083 . . . . 0.0 110.378 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' VAL . . . . . . . . . . . . . 3.8 p -68.12 -178.7 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.143 . . . . 0.0 109.275 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' THR . . . . . . . . . . . . . 1.6 m -49.8 154.58 1.02 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 110.375 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.7 157.09 5.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.133 . . . . 0.0 109.313 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.4 mt 43.53 91.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.32 178.28 2.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.15 . . . . 0.0 109.267 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -170.68 135.18 1.11 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 -179.913 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -163.12 -88.86 0.07 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.541 1.151 . . . . 0.0 110.996 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -146.09 134.28 21.66 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.43 0.723 . . . . 0.0 110.234 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.2 ttt . . . . . 0 N--CA 1.453 -0.284 0 CA-C-O 120.52 0.2 . . . . 0.0 110.975 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 35.9 t80 -177.48 142.74 0.34 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.098 . . . . 0.0 110.996 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.403 ' CD1' ' OG1' ' A' ' 5' ' ' THR . 2.1 tp -40.21 112.39 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 55.7 p-90 -107.37 -23.99 12.01 Favored 'General case' 0 C--N 1.326 -0.448 0 N-CA-C 107.97 -1.122 . . . . 0.0 107.97 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.403 ' OG1' ' CD1' ' A' ' 3' ' ' ILE . 2.3 p -69.69 -102.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 0.0 110.395 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 178.73 82.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.944 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 98.39 -73.06 0.58 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.524 1.14 . . . . 0.0 111.016 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.2 mpt_? -75.95 149.67 37.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.431 0.724 . . . . 0.0 110.306 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -116.71 -167.97 1.38 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 110.394 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 2.0 m -79.65 144.17 34.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 0.0 110.006 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -85.09 -4.87 59.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 109.999 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 3.0 m -88.3 42.11 1.05 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.523 1.139 . . . . 0.0 109.971 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.608 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 19.9 p90 -116.43 -46.19 2.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.997 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.608 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -98.82 -28.76 13.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 110.343 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . 0.412 ' O ' ' C ' ' A' ' 16' ' ' ASP . 20.1 m170 -59.75 -75.53 0.06 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 109.592 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.412 ' C ' ' O ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -38.88 142.06 0.24 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.307 -179.944 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 13.5 mt-10 -85.21 -95.67 0.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.298 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -85.27 8.4 18.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.502 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 2.5 mtp180 -82.87 -12.74 57.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 110.317 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 24.2 t-20 -101.89 24.44 9.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.102 . . . . 0.0 109.304 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.656 ' CD1' ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -87.73 -49.33 14.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.326 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.656 ' N ' ' CD1' ' A' ' 21' ' ' ILE . 7.6 p90 -46.01 -40.44 10.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 110.987 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.505 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 3.6 tp-100 -73.74 -26.65 60.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 110.316 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.0 OUTLIER -67.82 -68.05 0.41 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.59 1.181 . . . . 0.0 109.293 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.468 ' CD1' HD11 ' A' ' 21' ' ' ILE . 2.4 mp -47.1 -49.46 7.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.456 1.098 . . . . 0.0 109.289 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 2.4 mtp180 -53.42 -26.49 20.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 110.337 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.431 ' N ' ' O ' ' A' ' 24' ' ' LYS . 1.4 t0 -80.51 -20.83 42.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.476 1.11 . . . . 0.0 109.248 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . 0.416 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -74.49 -42.23 59.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 109.597 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 32.8 t70 -48.7 -66.7 0.36 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.334 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.423 ' O ' ' C ' ' A' ' 31' ' ' LEU . 3.6 mt -65.65 -15.02 62.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.124 . . . . 0.0 109.299 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.423 ' C ' ' O ' ' A' ' 30' ' ' LEU . 0.2 OUTLIER 38.77 88.68 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.469 1.106 . . . . 0.0 109.329 -179.974 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -82.98 -17.24 44.14 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.523 1.139 . . . . 0.0 109.28 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -43.43 -31.61 0.72 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 109.331 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.447 ' O ' ' N ' ' A' ' 36' ' ' THR . 10.1 mtp180 -111.38 -23.82 10.56 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.536 1.147 . . . . 0.0 110.252 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.414 ' HG3' ' N ' ' A' ' 36' ' ' THR . 10.2 tptp 49.5 -94.25 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 1.109 . . . . 0.0 109.282 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.447 ' N ' ' O ' ' A' ' 34' ' ' ARG . 39.3 m -50.07 161.44 0.27 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.404 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' VAL . . . . . 0.407 ' CG2' ' N ' ' A' ' 38' ' ' THR . 7.3 p -112.83 168.39 5.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 109.288 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' THR . . . . . 0.407 ' N ' ' CG2' ' A' ' 37' ' ' VAL . 0.6 OUTLIER -77.72 -172.35 2.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 110.392 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.7 170.43 6.65 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.536 1.147 . . . . 0.0 109.308 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.5 mt -122.69 58.12 1.08 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.419 1.074 . . . . 0.0 109.265 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 3.7 mttt -53.65 175.68 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 109.276 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -62.72 179.47 0.35 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -136.66 -92.21 0.32 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.467 1.104 . . . . 0.0 111.051 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -179.37 132.0 0.11 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 0.758 . . . . 0.0 110.299 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 10.8 m-20 . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.284 -179.946 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 29.7 mtt . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.528 0.204 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 25.8 t80 -172.33 143.0 1.39 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 111.029 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.468 ' CG2' HG21 ' A' ' 5' ' ' THR . 1.1 mm -124.45 140.72 46.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 109.333 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 67.7 p-90 -108.95 -29.37 8.63 Favored 'General case' 0 C--N 1.324 -0.511 0 N-CA-C 107.955 -1.128 . . . . 0.0 107.955 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.488 ' CG2' ' N ' ' A' ' 6' ' ' SER . 2.0 t -49.74 -50.62 43.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.101 . . . . 0.0 110.4 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 0.488 ' N ' ' CG2' ' A' ' 5' ' ' THR . 0.4 OUTLIER -120.53 80.2 1.59 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 0.0 109.962 -179.923 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -38.09 -75.42 0.09 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.545 1.153 . . . . 0.0 110.991 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 6.2 mtt180 -74.55 135.37 42.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 0.799 . . . . 0.0 110.32 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 2.2 m -83.31 -158.06 0.27 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.157 . . . . 0.0 110.383 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 85.6 p -84.27 -171.23 3.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 110.0 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 33.8 m -60.65 -96.24 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.525 1.141 . . . . 0.0 109.981 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 70.73 7.04 6.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.973 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.599 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 27.4 p90 -118.54 -46.11 2.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 110.992 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.599 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.4 OUTLIER -97.66 -26.87 14.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.32 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . 0.416 ' O ' ' C ' ' A' ' 16' ' ' ASP . 14.0 m170 -51.98 -64.32 0.85 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 109.591 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.523 ' HD2' ' N ' ' A' ' 16' ' ' ASP . 0.0 OUTLIER -38.8 136.47 0.74 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 109.3 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.5 ' O ' ' ND2' ' A' ' 20' ' ' ASN . 0.7 OUTLIER -86.96 -82.98 0.2 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 110.308 -179.997 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.51 ' O ' ' CD1' ' A' ' 21' ' ' ILE . 0.5 OUTLIER -85.55 11.94 9.63 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.507 1.129 . . . . 0.0 109.311 179.976 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.465 ' HB2' ' CB ' ' A' ' 16' ' ' ASP . 1.2 mtm-85 -104.1 -10.54 17.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.152 . . . . 0.0 110.267 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.5 ' ND2' ' O ' ' A' ' 17' ' ' GLU . 1.4 p30 -114.73 25.12 11.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 109.334 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.51 ' CD1' ' O ' ' A' ' 18' ' ' LYS . 1.2 pp -106.04 -27.91 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 109.324 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.525 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 24.4 p90 -50.68 -42.31 56.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.948 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.525 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 5.9 tt0 -71.89 -16.4 62.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 110.332 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 27' ' ' ASP . 1.7 tptt -78.33 -66.94 0.79 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 109.297 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.464 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.86 -49.88 6.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.49 -26.63 21.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.304 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.451 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.8 OUTLIER -77.57 -20.67 53.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 109.304 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . 0.42 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -103.77 -0.23 29.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 0.0 109.605 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.417 ' O ' ' N ' ' A' ' 32' ' ' ASP . 0.4 OUTLIER -99.87 -30.74 11.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 179.959 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 4.6 mt -55.91 -20.24 15.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 109.341 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -94.98 16.27 16.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 0.0 109.282 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.417 ' N ' ' O ' ' A' ' 29' ' ' ASP . 0.3 OUTLIER -51.48 -22.31 3.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 109.334 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -49.24 -32.85 11.41 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.297 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.439 ' O ' ' N ' ' A' ' 36' ' ' THR . 8.4 mtp180 -106.24 -25.22 12.07 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.502 1.127 . . . . 0.0 110.313 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.421 ' HG3' ' N ' ' A' ' 36' ' ' THR . 33.5 tptt 54.35 -90.45 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 0.0 109.311 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.439 ' N ' ' O ' ' A' ' 34' ' ' ARG . 5.1 t 44.95 -169.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.524 1.14 . . . . 0.0 110.38 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' VAL . . . . . 0.414 ' N ' HG23 ' A' ' 36' ' ' THR . 1.8 p -129.41 -170.48 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.556 1.16 . . . . 0.0 109.322 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' THR . . . . . . . . . . . . . 1.6 m -46.8 165.72 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 110.39 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.72 162.83 7.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 109.269 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 6.8 mt -93.88 64.91 3.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 109.333 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.67 174.71 0.22 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 109.325 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -48.7 166.6 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.326 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -162.17 -58.41 0.02 OUTLIER Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.484 1.115 . . . . 0.0 110.978 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 25.5 tt0 -163.79 -59.28 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 0.775 . . . . 0.0 110.287 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.469 1.106 . . . . 0.0 109.319 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 CA-C-O 120.48 0.181 . . . . 0.0 111.05 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 25.3 t80 -174.07 149.16 1.43 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.476 1.11 . . . . 0.0 111.036 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 6.6 tp -120.45 136.22 58.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.145 . . . . 0.0 109.301 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 37.1 p-90 -107.47 -25.45 11.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 107.982 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.437 ' OG1' ' N ' ' A' ' 6' ' ' SER . 9.4 t -78.59 -136.53 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.118 . . . . 0.0 110.438 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 0.437 ' N ' ' OG1' ' A' ' 5' ' ' THR . 1.6 t 40.8 88.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 0.0 109.998 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -43.5 -86.35 0.01 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.516 1.135 . . . . 0.0 110.967 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.5 ptp85 -52.62 145.56 11.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 0.752 . . . . 0.0 110.303 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 2.1 m -83.7 -158.04 0.29 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.453 1.095 . . . . 0.0 110.455 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 2.6 p -84.33 146.49 27.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 110.012 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 35.6 m -84.92 -96.29 0.07 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.52 1.137 . . . . 0.0 109.98 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 70.67 6.96 6.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.044 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.603 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 27.4 p90 -118.34 -46.04 2.61 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 111.009 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.603 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.1 OUTLIER -97.56 -27.31 14.47 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.525 1.141 . . . . 0.0 110.316 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 1.1 m170 -50.35 -26.62 5.1 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.495 1.122 . . . . 0.0 109.64 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.402 ' CB ' ' HB2' ' A' ' 19' ' ' ARG . 0.0 OUTLIER -95.51 141.87 28.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.296 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -85.17 -94.85 0.07 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 110.338 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 1.5 mttp -85.09 7.98 19.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.329 179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.505 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 6.6 mtm180 -83.31 -12.93 56.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.282 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 50.1 t30 -101.97 24.68 9.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 109.278 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.657 ' CD1' ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -88.14 -49.46 14.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 109.315 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.657 ' N ' ' CD1' ' A' ' 21' ' ' ILE . 7.8 p90 -45.6 -40.47 8.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 111.001 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.506 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -73.58 -28.11 61.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.135 . . . . 0.0 110.287 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 21' ' ' ILE . 1.1 tttt -66.13 -67.77 0.42 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.273 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.464 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.4 mp -47.08 -49.54 7.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 0.0 109.323 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -53.25 -26.24 17.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 110.305 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.426 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.4 OUTLIER -79.04 -22.03 45.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.243 -179.965 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . 0.404 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -87.42 -21.19 25.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 109.565 -179.942 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -65.59 -27.65 68.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 17.6 mt -64.01 -26.33 68.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 109.279 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.37 66.97 1.39 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.459 1.099 . . . . 0.0 109.318 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.462 ' CB ' ' HB2' ' A' ' 35' ' ' LYS . 0.0 OUTLIER -40.24 136.16 1.28 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.547 1.154 . . . . 0.0 109.321 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 4.6 mttt -65.58 -37.38 86.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.107 . . . . 0.0 109.311 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.445 ' O ' ' N ' ' A' ' 36' ' ' THR . 14.1 mtp180 -130.77 -69.26 0.65 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.135 . . . . 0.0 110.294 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.462 ' HB2' ' CB ' ' A' ' 32' ' ' ASP . 0.3 OUTLIER 43.6 -97.38 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.268 179.942 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.511 ' CG2' ' N ' ' A' ' 37' ' ' VAL . 0.5 OUTLIER -174.41 -176.74 1.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 110.396 -179.964 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' VAL . . . . . 0.511 ' N ' ' CG2' ' A' ' 36' ' ' THR . 3.3 p -132.37 -177.6 2.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 0.0 109.301 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' THR . . . . . . . . . . . . . 1.7 m -45.34 170.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 110.396 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.76 156.55 5.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.297 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.2 mt 40.68 65.4 0.79 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 5.2 pttp -51.92 178.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -57.72 113.38 1.81 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.284 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . 0.403 ' O ' ' N ' ' A' ' 45' ' ' ASP . . . 49.6 71.23 0.64 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.526 1.141 . . . . 0.0 111.029 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 18.4 tt0 -47.41 96.17 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 0.769 . . . . 0.0 110.267 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . 0.403 ' N ' ' O ' ' A' ' 43' ' ' GLY . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.14 . . . . 0.0 109.322 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.406 ' O ' ' C ' ' A' ' 2' ' ' PHE . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.478 0.18 . . . . 0.0 111.003 . . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . 0.406 ' C ' ' O ' ' A' ' 1' ' ' MET . 5.7 t80 -37.11 138.63 0.27 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 111.021 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 7.6 tp -83.24 120.16 33.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 109.335 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.432 ' CE2' HG23 ' A' ' 5' ' ' THR . 68.5 p-90 -111.74 -37.34 5.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 108.032 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.455 ' OG1' ' N ' ' A' ' 6' ' ' SER . 70.8 p -51.78 -102.19 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.511 1.132 . . . . 0.0 110.411 179.942 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 0.455 ' N ' ' OG1' ' A' ' 5' ' ' THR . 0.4 OUTLIER -164.53 95.69 0.74 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 110.019 179.991 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -137.0 93.78 0.22 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.549 1.155 . . . . 0.0 110.992 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 10.8 ptp180 -48.68 150.94 1.27 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 0.752 . . . . 0.0 110.282 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.4 p -107.23 -167.67 1.3 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.109 . . . . 0.0 110.422 179.935 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 13.2 p -85.0 155.1 21.71 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.14 . . . . 0.0 110.013 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 37.4 m -84.41 -96.47 0.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 109.998 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 70.45 7.39 6.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 109.99 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.604 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 25.0 p90 -118.36 -46.07 2.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 110.996 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.604 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.2 OUTLIER -97.9 -29.52 13.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 110.281 -179.978 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -51.34 -25.13 5.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.586 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -91.45 134.01 34.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.45 1.094 . . . . 0.0 109.325 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 9.1 mm-40 -85.38 -90.43 0.1 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.12 . . . . 0.0 110.354 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.471 ' O ' ' CD1' ' A' ' 21' ' ' ILE . 0.1 OUTLIER -85.74 11.94 9.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.299 179.957 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -98.14 -11.86 22.38 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 0.0 110.314 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 7.2 t-20 -123.35 38.86 4.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.471 ' CD1' ' O ' ' A' ' 18' ' ' LYS . 1.2 pp -111.9 -32.0 2.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.497 1.123 . . . . 0.0 109.328 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.565 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 25.3 p90 -53.6 -44.25 69.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 110.976 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.565 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 1.1 tt0 -68.95 -10.23 56.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 110.337 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.2 OUTLIER -83.92 -64.34 1.18 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.108 . . . . 0.0 109.289 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.467 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.89 -49.91 6.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 109.328 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.73 -26.66 24.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.098 . . . . 0.0 110.306 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.449 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.4 OUTLIER -76.02 -20.84 57.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 179.954 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -84.39 -27.21 27.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.476 1.11 . . . . 0.0 109.582 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -70.38 -26.42 63.7 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 109.331 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 62.5 mt -56.17 -32.77 64.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.527 1.142 . . . . 0.0 109.33 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -90.86 14.73 12.88 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 109.296 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.414 ' O ' ' N ' ' A' ' 35' ' ' LYS . 0.2 OUTLIER -110.76 -20.19 12.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.344 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 3.8 mttt -45.57 -31.04 1.66 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 109.266 -179.947 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 15.6 mtp180 -87.02 -35.92 18.51 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.435 1.084 . . . . 0.0 110.313 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.414 ' N ' ' O ' ' A' ' 32' ' ' ASP . 0.0 OUTLIER -66.45 174.69 2.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.146 . . . . 0.0 109.297 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.522 ' CG2' ' N ' ' A' ' 37' ' ' VAL . 0.5 OUTLIER -179.6 -175.69 0.34 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 110.405 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' VAL . . . . . 0.522 ' N ' ' CG2' ' A' ' 36' ' ' THR . 6.1 p 50.65 178.54 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.563 1.164 . . . . 0.0 109.336 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' THR . . . . . 0.452 ' O ' ' O ' ' A' ' 37' ' ' VAL . 1.3 m 38.04 -160.15 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.421 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . 0.429 ' O ' ' N ' ' A' ' 41' ' ' LYS . . . -170.7 168.93 7.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.357 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 14.3 mt -70.09 62.81 0.22 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.499 1.125 . . . . 0.0 109.269 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 39' ' ' ALA . 0.0 OUTLIER -75.82 173.94 10.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 0.0 109.309 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . 55.07 103.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -109.54 -60.64 0.52 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.49 1.119 . . . . 0.0 110.956 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 8.4 mt-10 64.28 114.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 0.755 . . . . 0.0 110.292 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.341 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.1 mmt . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.49 0.186 . . . . 0.0 110.989 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 20.3 t80 -177.0 143.61 0.41 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 110.991 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -123.19 140.22 47.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 109.291 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 68.9 p-90 -110.82 -33.5 6.51 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 108.017 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 65.6 p -50.2 -53.05 30.68 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 110.444 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.5 m 173.03 115.06 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.13 . . . . 0.0 110.021 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -158.55 -43.81 0.02 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.512 1.132 . . . . 0.0 110.963 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -60.13 151.32 27.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 0.749 . . . . 0.0 110.319 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.5 p -107.05 -167.73 1.31 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.107 . . . . 0.0 110.411 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 27.5 p -40.75 157.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 110.004 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 37.1 m -57.89 -96.94 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.112 . . . . 0.0 110.0 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 71.3 6.68 5.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.982 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.593 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 27.7 p90 -118.12 -45.96 2.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 111.012 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.593 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.5 OUTLIER -96.81 -32.08 12.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 110.31 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -46.74 -25.63 0.78 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.577 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.401 ' N ' ' C ' ' A' ' 14' ' ' ARG . 0.0 OUTLIER -89.69 133.57 34.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -85.67 -27.26 25.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 110.309 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 10.0 mttt -81.25 4.61 19.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.401 ' HG3' ' CG ' ' A' ' 16' ' ' ASP . 0.2 OUTLIER -100.95 -11.77 19.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 110.343 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.444 ' ND2' ' O ' ' A' ' 20' ' ' ASN . 6.9 p-10 -122.36 36.67 4.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 0.0 109.305 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.467 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 1.2 pp -108.99 -30.46 2.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.344 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.557 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 30.5 p90 -54.16 -44.42 71.44 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.102 . . . . 0.0 111.003 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.557 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 7.7 tt0 -69.39 -8.5 47.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 110.289 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -85.94 -64.33 1.17 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.467 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.88 -49.86 6.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -53.27 -26.58 18.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.534 1.146 . . . . 0.0 110.321 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.448 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER -80.63 -21.16 41.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 0.0 109.331 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . 0.402 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -87.12 -17.31 33.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 109.624 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -72.14 -27.22 62.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 21.1 mt -59.02 -16.82 20.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.538 1.149 . . . . 0.0 109.348 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -79.94 68.34 6.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.46 ' CB ' ' HB2' ' A' ' 35' ' ' LYS . 0.0 OUTLIER -100.71 136.4 40.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 109.261 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 7.2 mttt -66.67 -37.75 85.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 0.0 109.32 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.439 ' O ' ' N ' ' A' ' 36' ' ' THR . 24.4 mtp180 -128.32 -69.05 0.74 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 110.347 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.46 ' HB2' ' CB ' ' A' ' 32' ' ' ASP . 6.8 tptt 41.97 -98.28 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.5 1.125 . . . . 0.0 109.309 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.51 ' CG2' ' N ' ' A' ' 37' ' ' VAL . 0.6 OUTLIER -171.83 -167.37 0.49 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.108 . . . . 0.0 110.374 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' VAL . . . . . 0.51 ' N ' ' CG2' ' A' ' 36' ' ' THR . 1.4 p -133.24 -152.62 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 0.0 109.295 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' THR . . . . . 0.501 ' N ' ' CG1' ' A' ' 37' ' ' VAL . 9.0 t 45.19 -170.26 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.495 1.122 . . . . 0.0 110.377 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.68 156.58 5.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.103 . . . . 0.0 109.295 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.8 mt -127.49 78.68 1.84 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.294 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -51.87 178.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.249 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -170.65 162.3 7.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.299 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -164.11 -88.55 0.07 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.498 1.124 . . . . 0.0 110.954 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER 63.51 144.43 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 0.754 . . . . 0.0 110.27 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 109.344 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 16.2 mtt . . . . . 0 N--CA 1.452 -0.339 0 CA-C-O 120.447 0.165 . . . . 0.0 111.001 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -179.35 165.14 1.4 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 110.978 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 1.1 mm -124.09 140.43 47.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.488 1.118 . . . . 0.0 109.256 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 66.1 p-90 -108.33 -21.72 12.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 108.015 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 76.7 p -63.44 -131.51 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.14 . . . . 0.0 110.388 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -172.63 103.71 0.15 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.436 1.085 . . . . 0.0 110.001 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -159.37 -55.13 0.01 OUTLIER Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.457 1.098 . . . . 0.0 111.019 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 11.5 ptt85 -52.18 151.87 3.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 0.769 . . . . 0.0 110.31 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.5 p -107.22 -167.75 1.31 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 110.42 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' SER . . . . . 0.58 ' O ' ' CD1' ' A' ' 13' ' ' TYR . 49.9 p -41.82 162.31 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.542 1.151 . . . . 0.0 109.981 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 81.9 p -86.15 -39.37 16.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.138 . . . . 0.0 110.068 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 37.2 m -76.42 52.22 0.76 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.969 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.584 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 11.4 p90 -124.11 -43.75 2.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.168 . . . . 0.0 111.036 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.584 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.1 OUTLIER -100.4 -32.79 10.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 110.292 179.999 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER -44.22 -26.98 0.36 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.637 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.42 ' OD2' ' N ' ' A' ' 16' ' ' ASP . 0.0 OUTLIER -90.52 133.99 34.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.293 -179.999 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 5.1 mt-10 -85.44 -90.91 0.1 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.59 1.181 . . . . 0.0 110.266 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.479 ' O ' ' CD1' ' A' ' 21' ' ' ILE . 13.8 mttt -85.83 12.43 9.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 109.297 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 5.4 mtp180 -97.94 -11.77 22.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 0.0 110.258 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 18.2 t30 -123.62 39.04 4.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.282 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.482 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 1.2 pp -112.15 -31.98 2.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.566 1.166 . . . . 0.0 109.273 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.538 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 26.7 p90 -51.79 -42.49 62.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 110.963 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.538 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 2.3 tt0 -75.03 -1.72 24.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -94.97 -63.91 1.12 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 109.3 -179.964 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.482 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -44.42 -59.69 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.31 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -52.84 -26.5 14.79 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.107 . . . . 0.0 110.337 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.6 OUTLIER -77.0 -24.01 52.22 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . 0.498 ' O ' ' CD1' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -67.8 -33.79 75.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.584 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 20.3 t70 -62.11 -73.47 0.1 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.494 1.121 . . . . 0.0 109.277 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.43 ' O ' ' C ' ' A' ' 31' ' ' LEU . 5.6 mt -58.94 -18.5 34.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.498 ' CD1' ' O ' ' A' ' 28' ' ' HIS . 0.2 OUTLIER 38.18 81.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 179.974 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.414 ' O ' ' O ' ' A' ' 34' ' ' ARG . 0.3 OUTLIER -111.17 -16.97 13.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.552 1.158 . . . . 0.0 109.296 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.7 mttt -44.51 -32.3 1.37 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.414 ' O ' ' O ' ' A' ' 32' ' ' ASP . 0.2 OUTLIER -98.19 -171.0 2.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 110.278 -179.971 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.472 ' HG3' ' N ' ' A' ' 36' ' ' THR . 7.7 tptm 70.14 163.01 0.24 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.539 1.149 . . . . 0.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.506 ' CG2' ' N ' ' A' ' 37' ' ' VAL . 0.6 OUTLIER -171.74 -167.27 0.49 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.548 1.155 . . . . 0.0 110.362 -179.975 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' VAL . . . . . 0.506 ' N ' ' CG2' ' A' ' 36' ' ' THR . 7.2 p -113.26 168.4 5.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.145 . . . . 0.0 109.291 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' THR . . . . . 0.401 ' N ' HG22 ' A' ' 37' ' ' VAL . 1.6 m -47.83 175.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 110.414 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.67 157.12 5.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.31 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.4 mt 40.78 71.51 0.19 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.32 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.8 176.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.127 . . . . 0.0 109.312 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -62.91 139.12 58.71 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -136.5 -107.06 0.84 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.552 1.157 . . . . 0.0 110.987 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER 57.47 83.94 0.1 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.499 0.764 . . . . 0.0 110.308 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 0.0 109.291 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 CA-C-O 120.492 0.187 . . . . 0.0 111.015 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 34.5 t80 -120.02 141.05 50.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 111.017 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -178.47 147.6 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.325 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 15.5 p-90 -105.56 -28.21 10.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 108.005 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.44 ' CG2' ' N ' ' A' ' 6' ' ' SER . 9.1 t -85.54 -137.92 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 110.359 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 0.44 ' N ' ' CG2' ' A' ' 5' ' ' THR . 96.4 p -179.71 73.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 109.958 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 72.01 -64.51 1.25 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.494 1.121 . . . . 0.0 111.034 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -118.29 149.05 41.81 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.519 0.776 . . . . 0.0 110.275 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 2.2 m -83.45 -157.95 0.27 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 0.0 110.378 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 33.9 m -83.85 162.63 20.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 110.03 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -85.09 -4.76 59.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 0.0 110.006 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 2.9 m -88.38 41.9 1.04 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.978 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.598 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 20.2 p90 -116.12 -45.77 2.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 110.975 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.598 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -98.66 -27.56 13.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 110.272 -179.996 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . 0.412 ' O ' ' C ' ' A' ' 16' ' ' ASP . 1.8 m170 -49.01 -43.53 40.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.158 . . . . 0.0 109.639 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.464 ' CB ' ' HB2' ' A' ' 19' ' ' ARG . 0.0 OUTLIER -39.35 135.73 1.01 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.107 . . . . 0.0 109.293 179.981 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.421 ' O ' ' OD1' ' A' ' 20' ' ' ASN . 1.3 mp0 -85.98 -83.32 0.18 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.318 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.521 ' O ' ' CD1' ' A' ' 21' ' ' ILE . 4.1 mttt -81.62 5.89 16.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.283 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.464 ' HB2' ' CB ' ' A' ' 16' ' ' ASP . 0.4 OUTLIER -100.88 -11.26 19.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.292 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.437 ' OD1' ' C ' ' A' ' 20' ' ' ASN . 20.8 p-10 -119.79 35.39 4.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.521 ' CD1' ' O ' ' A' ' 18' ' ' LYS . 1.1 pp -107.09 -37.75 3.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 0.0 109.297 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.63 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 6.9 p90 -49.03 -45.36 42.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.544 1.152 . . . . 0.0 111.051 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.63 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -39.9 -28.73 0.05 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 0.0 110.318 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.456 ' O ' ' N ' ' A' ' 27' ' ' ASP . 12.6 tptt -81.68 -69.4 0.62 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.456 1.097 . . . . 0.0 109.276 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . . . . . . . . . 1.7 mp -46.36 -49.57 5.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.319 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -55.82 -28.48 56.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.567 1.167 . . . . 0.0 110.308 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.456 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.5 OUTLIER -74.69 -24.67 58.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 109.357 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . 0.498 ' O ' ' CD1' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -66.98 -31.44 72.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.631 179.957 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 4.2 t70 -62.5 -73.98 0.1 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.409 ' O ' ' C ' ' A' ' 31' ' ' LEU . 2.6 mt -58.94 -18.21 31.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 109.274 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.498 ' CD1' ' O ' ' A' ' 28' ' ' HIS . 0.2 OUTLIER 38.49 82.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 109.31 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.415 ' C ' ' N ' ' A' ' 34' ' ' ARG . 0.5 OUTLIER -109.77 -19.92 12.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 32' ' ' ASP . 0.0 OUTLIER -40.29 -30.75 0.11 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 109.276 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.415 ' N ' ' C ' ' A' ' 32' ' ' ASP . 9.5 mtp85 -109.38 -25.16 10.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.257 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.452 ' CG ' ' N ' ' A' ' 36' ' ' THR . 3.6 tptt 47.27 -99.9 0.05 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.578 1.174 . . . . 0.0 109.305 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.452 ' N ' ' CG ' ' A' ' 35' ' ' LYS . 2.6 m -41.23 155.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 110.41 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' VAL . . . . . 0.404 ' O ' ' C ' ' A' ' 38' ' ' THR . 0.3 OUTLIER -93.44 -18.91 6.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.287 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' THR . . . . . 0.404 ' C ' ' O ' ' A' ' 37' ' ' VAL . 0.6 OUTLIER -37.81 148.04 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 0.0 110.376 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.66 156.87 5.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.303 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.6 mt -133.48 67.42 1.53 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.296 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.2 176.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -54.65 -178.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -149.43 55.54 0.48 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.486 1.116 . . . . 0.0 111.045 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -174.96 158.39 2.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 0.787 . . . . 0.0 110.252 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.289 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.7 mtp . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.505 0.193 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 50.4 t80 -175.61 142.83 0.58 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 110.955 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 9.3 tp -96.19 126.88 48.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.295 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.514 ' CE2' HG21 ' A' ' 5' ' ' THR . 44.0 p-90 -102.13 -24.54 13.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 107.988 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.514 HG21 ' CE2' ' A' ' 4' ' ' TRP . 51.8 p -73.7 -134.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 110.386 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 178.6 52.58 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 110.018 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 38.44 79.46 0.04 OUTLIER Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.495 1.122 . . . . 0.0 110.995 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.31 150.61 48.78 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 0.772 . . . . 0.0 110.254 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.4 p -107.19 -167.71 1.3 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.536 1.148 . . . . 0.0 110.423 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 80.9 p -59.28 164.96 2.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 110.016 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 36.4 m -59.27 -96.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 0.0 109.989 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 70.82 6.91 6.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 110.061 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.598 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 28.0 p90 -118.47 -45.97 2.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 111.032 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.598 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.2 OUTLIER -97.96 -26.7 14.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 110.322 179.966 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 1.4 m170 -51.73 -27.65 12.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 109.626 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.457 ' CB ' ' HB2' ' A' ' 19' ' ' ARG . 0.0 OUTLIER -96.25 137.03 35.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.499 ' O ' ' ND2' ' A' ' 20' ' ' ASN . 11.8 mt-10 -86.53 -83.58 0.19 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 110.292 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.499 ' O ' ' CD1' ' A' ' 21' ' ' ILE . 2.0 mtmt -85.68 11.83 10.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.302 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.457 ' HB2' ' CB ' ' A' ' 16' ' ' ASP . 0.3 OUTLIER -103.83 -11.84 17.29 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.12 . . . . 0.0 110.284 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.499 ' ND2' ' O ' ' A' ' 17' ' ' GLU . 1.5 p30 -112.16 22.98 14.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.337 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.499 ' CD1' ' O ' ' A' ' 18' ' ' LYS . 1.2 pp -106.53 -23.57 4.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.49 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 26.0 p90 -45.81 -40.66 10.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.456 1.098 . . . . 0.0 111.017 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.49 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 33.5 tp60 -75.17 -25.71 58.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 0.0 110.298 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.466 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.0 OUTLIER -67.83 -63.02 1.14 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 109.35 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.487 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.1 mp -46.77 -49.53 6.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.122 . . . . 0.0 109.303 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -56.39 -27.65 56.93 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.085 . . . . 0.0 110.295 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.4 OUTLIER -73.5 -21.02 60.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 109.276 -179.994 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -81.39 -27.14 34.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.575 1.172 . . . . 0.0 109.629 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -65.91 -35.55 80.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.287 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 20.5 mt -59.37 -28.44 66.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.25 66.81 0.92 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.126 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -101.43 -87.46 0.39 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.459 1.099 . . . . 0.0 109.313 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.43 -31.15 0.23 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.448 1.092 . . . . 0.0 109.271 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 7.5 mtm180 -76.11 -68.89 0.54 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 110.295 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.77 -173.28 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.149 . . . . 0.0 109.353 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 44.7 m -59.85 171.6 0.89 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 110.425 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' VAL . . . . . . . . . . . . . 2.1 p -134.15 -175.5 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 0.0 109.313 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' THR . . . . . 0.5 ' CG2' ' N ' ' A' ' 39' ' ' ALA . 0.6 OUTLIER -90.46 -168.02 1.99 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.456 1.098 . . . . 0.0 110.391 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . 0.5 ' N ' ' CG2' ' A' ' 38' ' ' THR . . . 54.64 177.5 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.438 1.086 . . . . 0.0 109.29 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.7 mt 44.62 79.25 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 109.259 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 15.3 pttm -51.81 176.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 109.272 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -170.69 103.77 0.25 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.273 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -128.48 -61.18 0.12 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.543 1.152 . . . . 0.0 110.993 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -40.26 -58.9 1.39 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 0.773 . . . . 0.0 110.299 -179.946 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.6 ttp . . . . . 0 N--CA 1.453 -0.315 0 CA-C-O 120.48 0.181 . . . . 0.0 111.062 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . 0.414 ' O ' ' C ' ' A' ' 3' ' ' ILE . 1.7 t80 -161.11 29.7 0.14 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 111.025 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.463 ' CG1' HG23 ' A' ' 5' ' ' THR . 5.6 tp -39.53 118.01 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.348 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.409 ' O ' ' C ' ' A' ' 5' ' ' THR . 67.6 p-90 -95.9 -37.86 10.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 107.992 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.463 HG23 ' CG1' ' A' ' 3' ' ' ILE . 1.4 t -37.98 -45.43 0.89 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 110.434 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 0.403 ' N ' ' CG2' ' A' ' 5' ' ' THR . 0.2 OUTLIER 76.09 70.32 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 110.014 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -150.97 -126.92 1.36 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.479 1.112 . . . . 0.0 110.999 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 28.4 mtt180 -110.17 143.06 40.83 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.544 0.791 . . . . 0.0 110.294 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -116.77 -167.94 1.38 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 110.369 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 8.0 t -78.28 -153.47 0.06 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.164 . . . . 0.0 109.993 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 37.3 m -76.09 -97.06 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 110.028 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 71.42 6.64 5.81 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 110.018 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.592 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 27.6 p90 -118.02 -45.92 2.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 0.0 111.036 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.592 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.9 OUTLIER -96.89 -31.88 12.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 110.298 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -47.17 -25.29 0.86 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.112 . . . . 0.0 109.607 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.402 ' CG ' ' HG3' ' A' ' 19' ' ' ARG . 0.0 OUTLIER -89.67 133.59 34.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.115 . . . . 0.0 109.25 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -85.71 -27.31 25.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 110.256 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -81.18 4.58 19.67 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.402 ' HG3' ' CG ' ' A' ' 16' ' ' ASP . 0.7 OUTLIER -100.9 -11.66 19.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.303 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 4.2 t-20 -122.4 36.75 4.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.28 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.468 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 1.2 pp -109.1 -30.69 2.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 109.233 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.566 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 28.0 p90 -54.03 -44.5 71.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 111.025 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.566 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.1 OUTLIER -69.5 -7.45 38.21 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 110.309 179.959 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.1 OUTLIER -87.2 -64.25 1.18 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.468 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.82 -49.98 6.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.37 -26.63 20.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 110.307 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.448 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.7 OUTLIER -80.96 -21.14 40.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.315 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . 0.4 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -86.44 -19.81 29.08 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.461 1.1 . . . . 0.0 109.592 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -76.16 -26.55 56.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.448 1.092 . . . . 0.0 109.322 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 71.4 mt -58.69 -17.11 19.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 0.0 109.266 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.31 66.87 0.95 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 109.274 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -54.58 -20.26 7.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.097 . . . . 0.0 109.312 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.4 mttp -44.35 -31.82 1.15 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 109.298 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.401 ' O ' ' O ' ' A' ' 35' ' ' LYS . 11.2 mtp180 -73.43 -95.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.478 ' HG3' ' N ' ' A' ' 36' ' ' THR . 41.1 tptt 57.82 160.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.312 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.478 ' N ' ' HG3' ' A' ' 35' ' ' LYS . 5.1 t 44.95 -169.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 0.0 110.411 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' VAL . . . . . 0.511 ' CG1' ' N ' ' A' ' 38' ' ' THR . 0.3 OUTLIER 45.58 -169.97 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.302 -179.975 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' THR . . . . . 0.52 ' CG2' ' N ' ' A' ' 39' ' ' ALA . 0.6 OUTLIER -167.87 -167.99 0.93 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 0.0 110.431 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . 0.52 ' N ' ' CG2' ' A' ' 38' ' ' THR . . . -170.79 159.61 6.49 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.567 1.167 . . . . 0.0 109.33 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.6 mt -132.02 104.9 7.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.269 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.6 ptpt -52.27 177.66 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 109.273 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . 54.23 -179.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 109.297 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 126.9 -67.8 0.54 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.466 1.104 . . . . 0.0 111.015 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 44.3 77.4 0.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 0.777 . . . . 0.0 110.329 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 -179.942 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 CA-C-O 120.521 0.2 . . . . 0.0 110.937 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 4.2 p90 -66.34 -171.41 0.12 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 110.987 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.431 ' C ' ' CD1' ' A' ' 3' ' ' ILE . 0.0 OUTLIER -116.61 129.96 72.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.459 ' O ' ' CG2' ' A' ' 5' ' ' THR . 3.5 p-90 -134.37 146.34 49.82 Favored 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.459 ' CG2' ' O ' ' A' ' 4' ' ' TRP . 1.3 p -159.65 -102.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 110.38 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -71.64 60.43 0.34 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.108 . . . . 0.0 109.998 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 118.59 122.02 3.1 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.52 1.138 . . . . 0.0 111.001 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.9 mtm180 -73.85 140.22 45.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 0.787 . . . . 0.0 110.308 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 2.2 m -83.36 -157.9 0.26 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.125 . . . . 0.0 110.374 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 5.7 m -84.74 -179.53 7.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 109.941 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 1.5 p -84.43 -96.78 0.06 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.496 1.122 . . . . 0.0 110.023 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 3.8 t 71.1 6.53 5.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.941 179.939 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.591 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 24.7 p90 -117.74 -46.13 2.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 111.028 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.591 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -97.97 -27.92 14.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.3 -179.974 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . 0.418 ' O ' ' C ' ' A' ' 16' ' ' ASP . 1.8 m170 -54.0 -69.04 0.13 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 1.14 . . . . 0.0 109.595 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.418 ' C ' ' O ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -39.07 141.99 0.26 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 109.296 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -85.31 -95.41 0.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 110.325 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -85.27 8.41 18.63 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 0.0 109.327 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.499 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -83.16 -12.81 56.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.315 179.997 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 65.5 t30 -102.03 24.64 9.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.649 ' CD1' ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -88.03 -49.21 14.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.299 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.649 ' N ' ' CD1' ' A' ' 21' ' ' ILE . 7.8 p90 -45.95 -40.5 10.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 1.1 . . . . 0.0 110.972 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.503 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.6 OUTLIER -73.64 -26.67 60.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.15 . . . . 0.0 110.249 -179.958 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' ILE . 1.1 ttpm? -67.24 -66.71 0.52 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 109.318 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.468 ' CD1' HD12 ' A' ' 21' ' ' ILE . 2.4 mp -46.92 -49.58 6.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 109.265 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.2 mtp180 -55.23 -27.33 45.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 0.0 110.338 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.445 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.6 OUTLIER -74.22 -19.24 60.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.282 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -99.95 -3.43 32.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.127 . . . . 0.0 109.616 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.403 ' O ' ' CG ' ' A' ' 32' ' ' ASP . 1.1 t70 -99.46 -31.32 11.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.326 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 23.6 mt -54.43 -19.99 6.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 109.327 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.434 ' O ' ' N ' ' A' ' 34' ' ' ARG . 0.5 OUTLIER -92.66 30.81 1.46 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 109.255 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.441 ' O ' ' N ' ' A' ' 35' ' ' LYS . 0.5 OUTLIER -44.66 -53.48 7.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.3 -179.956 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -42.2 -31.39 0.38 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.555 1.159 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.434 ' N ' ' O ' ' A' ' 31' ' ' LEU . 10.5 mtp180 -99.26 -29.08 13.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.314 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.441 ' N ' ' O ' ' A' ' 32' ' ' ASP . 2.5 tttt -63.2 -177.42 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.334 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.512 ' CG2' ' N ' ' A' ' 37' ' ' VAL . 0.6 OUTLIER -171.21 -166.99 0.5 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.556 1.16 . . . . 0.0 110.364 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' VAL . . . . . 0.512 ' N ' ' CG2' ' A' ' 36' ' ' THR . 6.1 p 50.7 178.51 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.349 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' THR . . . . . 0.512 ' CG2' ' N ' ' A' ' 39' ' ' ALA . 0.6 OUTLIER -118.57 -168.09 1.48 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 0.0 110.417 180.0 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . 0.512 ' N ' ' CG2' ' A' ' 38' ' ' THR . . . -58.4 170.53 0.71 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 109.318 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.2 mt -117.91 87.29 2.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.281 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.37 174.47 4.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.311 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . 53.46 177.19 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 176.87 -62.73 0.1 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.507 1.129 . . . . 0.0 111.051 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 1.9 tm-20 -133.82 -59.5 0.85 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 0.773 . . . . 0.0 110.32 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 26.3 p30 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.344 179.967 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.1 mtp . . . . . 0 N--CA 1.453 -0.278 0 CA-C-O 120.477 0.179 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . 0.487 ' CE1' ' O ' ' A' ' 3' ' ' ILE . 10.9 t80 56.51 160.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 110.995 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.487 ' O ' ' CE1' ' A' ' 2' ' ' PHE . 5.2 tp -130.21 143.71 40.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.536 1.147 . . . . 0.0 109.267 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.402 ' O ' ' O ' ' A' ' 5' ' ' THR . 54.4 p-90 -106.75 -21.69 12.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 107.977 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.402 ' O ' ' O ' ' A' ' 4' ' ' TRP . 71.6 p -38.59 -91.56 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.408 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 0.411 ' O ' ' N ' ' A' ' 8' ' ' ARG . 4.1 m -139.48 51.68 1.75 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 109.982 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.487 ' O ' ' CG2' ' A' ' 3' ' ' ILE . . . 67.97 -63.79 0.35 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.469 1.106 . . . . 0.0 111.03 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.411 ' N ' ' O ' ' A' ' 6' ' ' SER . 0.0 OUTLIER -118.6 150.51 39.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 0.772 . . . . 0.0 110.251 -179.997 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.5 p -106.97 -167.7 1.31 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 110.367 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' SER . . . . . 0.464 ' O ' ' C ' ' A' ' 11' ' ' SER . 0.3 OUTLIER -77.36 -3.44 40.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.127 . . . . 0.0 109.985 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.464 ' C ' ' O ' ' A' ' 10' ' ' SER . 83.8 p -34.78 -36.22 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.988 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' SER . . . . . 0.451 ' N ' ' O ' ' A' ' 10' ' ' SER . 3.9 m -72.31 53.92 0.3 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 110.032 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.612 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 21.2 p90 -126.87 -46.18 1.56 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 111.024 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.612 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 6.1 mtp180 -97.08 -28.72 14.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 0.0 110.306 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . 0.441 ' O ' ' C ' ' A' ' 16' ' ' ASP . 48.0 m170 -49.17 -64.09 0.91 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.545 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.441 ' C ' ' O ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -37.4 133.29 0.73 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -85.79 -27.76 24.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.109 . . . . 0.0 110.304 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 28.2 mttt -80.96 4.3 19.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.144 . . . . 0.0 109.278 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -101.31 -12.06 18.95 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 110.26 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 50.7 t30 -122.15 36.6 4.59 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 0.0 109.344 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.477 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 1.2 pp -108.96 -30.09 2.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.558 1.161 . . . . 0.0 109.29 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.543 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 29.4 p90 -52.26 -43.38 64.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 111.04 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.543 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -70.76 -11.45 60.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 110.251 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.447 ' O ' ' N ' ' A' ' 27' ' ' ASP . 4.3 tttt -82.8 -63.98 1.26 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.567 1.167 . . . . 0.0 109.309 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.477 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.1 mp -46.82 -50.47 5.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.157 . . . . 0.0 109.267 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -54.15 -26.89 30.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.533 1.146 . . . . 0.0 110.312 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' LYS . 1.2 t0 -74.97 -18.66 60.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 109.271 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . 0.445 ' HA ' ' CD1' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -82.13 -40.1 22.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.612 -179.975 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.489 ' N ' ' HE ' ' A' ' 34' ' ' ARG . 0.7 OUTLIER -61.51 -28.8 69.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 97.0 mt -62.29 -13.96 33.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.569 1.168 . . . . 0.0 109.309 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.445 ' CD1' ' HA ' ' A' ' 28' ' ' HIS . 2.6 mt -88.33 -127.53 0.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.276 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.439 ' O ' ' N ' ' A' ' 34' ' ' ARG . 0.5 OUTLIER -153.42 -45.34 0.09 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.27 179.994 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.414 ' C ' ' O ' ' A' ' 32' ' ' ASP . 0.1 OUTLIER -38.98 -31.15 0.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.298 -179.98 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.489 ' HE ' ' N ' ' A' ' 29' ' ' ASP . 0.9 OUTLIER -62.05 -96.16 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.155 . . . . 0.0 110.297 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 34' ' ' ARG . 7.8 tttt -40.09 -69.96 0.12 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.504 1.128 . . . . 0.0 109.303 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.516 ' CG2' ' N ' ' A' ' 37' ' ' VAL . 0.6 OUTLIER -171.78 -167.41 0.5 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 110.352 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' VAL . . . . . 0.516 ' N ' ' CG2' ' A' ' 36' ' ' THR . 3.2 p -60.98 -177.18 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' THR . . . . . . . . . . . . . 1.5 m -47.13 167.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 110.393 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.61 166.02 8.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 109.344 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 7.5 mt -85.9 59.78 5.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 109.315 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.84 176.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -55.3 174.65 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 109.279 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -150.87 64.55 0.38 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.509 1.131 . . . . 0.0 111.0 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -162.9 142.14 8.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 0.764 . . . . 0.0 110.282 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 26.3 mtt . . . . . 0 N--CA 1.452 -0.339 0 CA-C-O 120.418 0.152 . . . . 0.0 111.039 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 14.1 p90 -65.88 -171.43 0.1 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 0.0 111.012 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.474 ' CD1' HG23 ' A' ' 5' ' ' THR . 0.1 OUTLIER -123.84 135.81 62.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.311 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.44 ' N ' ' CD1' ' A' ' 3' ' ' ILE . 2.9 p-90 -133.34 146.17 51.06 Favored 'General case' 0 C--N 1.326 -0.45 0 N-CA-C 107.962 -1.125 . . . . 0.0 107.962 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.474 HG23 ' CD1' ' A' ' 3' ' ' ILE . 76.9 p -148.76 -50.72 0.16 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 0.0 110.42 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 0.408 ' CB ' ' O ' ' A' ' 5' ' ' THR . 0.5 OUTLIER 166.7 78.53 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 110.005 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -131.08 79.3 0.36 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.56 1.162 . . . . 0.0 111.007 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -111.54 142.68 43.51 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.473 0.749 . . . . 0.0 110.278 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.475 ' OG1' ' N ' ' A' ' 10' ' ' SER . 9.5 t -152.79 -145.02 0.16 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 110.38 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' SER . . . . . 0.475 ' N ' ' OG1' ' A' ' 9' ' ' THR . 5.6 m -82.91 158.42 22.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.964 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -84.96 -5.14 59.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 110.049 179.952 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -88.58 41.6 1.03 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.453 1.096 . . . . 0.0 109.987 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.609 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 19.6 p90 -115.39 -45.96 2.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 111.008 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.609 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -97.79 -27.75 14.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 110.272 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER -49.14 -26.87 3.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 109.608 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.406 ' CG ' ' HG3' ' A' ' 19' ' ' ARG . 0.0 OUTLIER -89.57 133.69 34.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.547 1.154 . . . . 0.0 109.312 179.993 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -85.65 -27.32 25.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 110.323 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 3.5 mtmt -81.11 4.49 19.77 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.406 ' HG3' ' CG ' ' A' ' 16' ' ' ASP . 0.4 OUTLIER -100.79 -11.63 19.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 110.304 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 39.7 t30 -122.5 36.76 4.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.474 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 1.2 pp -109.2 -30.43 2.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.114 . . . . 0.0 109.341 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.556 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 33.7 p90 -53.91 -44.42 70.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.132 . . . . 0.0 111.022 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.556 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.1 OUTLIER -69.84 -6.9 35.64 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 0.0 110.274 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.45 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -87.85 -64.29 1.17 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.113 . . . . 0.0 109.28 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.474 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.8 -49.99 6.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 109.29 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -54.33 -27.03 33.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 110.288 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.466 ' HA ' ' CD1' ' A' ' 30' ' ' LEU . 0.3 OUTLIER -77.16 -17.47 58.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.271 -179.926 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -86.97 -25.33 24.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.565 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.434 ' O ' ' N ' ' A' ' 32' ' ' ASP . 0.7 OUTLIER -81.68 -27.99 33.74 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.13 . . . . 0.0 109.292 -179.956 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.466 ' CD1' ' HA ' ' A' ' 27' ' ' ASP . 23.6 mt -54.9 -28.61 51.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.142 . . . . 0.0 109.338 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -89.72 15.94 8.81 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.44 1.087 . . . . 0.0 109.314 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.434 ' N ' ' O ' ' A' ' 29' ' ' ASP . 0.1 OUTLIER -134.48 -46.29 0.75 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.295 -179.978 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.5 mttp -42.96 -31.97 0.58 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.14 . . . . 0.0 109.302 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 10.4 mtp85 -123.57 -41.12 2.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 110.302 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.8 176.24 7.96 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.546 1.153 . . . . 0.0 109.275 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 28.9 m -65.82 178.47 1.05 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.104 . . . . 0.0 110.377 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' VAL . . . . . . . . . . . . . 1.4 p -108.76 -163.81 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 109.306 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' THR . . . . . . . . . . . . . 1.7 m -45.22 169.08 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.544 1.152 . . . . 0.0 110.368 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.89 -179.81 2.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.098 . . . . 0.0 109.372 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.7 mt -112.28 87.58 2.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.409 ' HG3' ' N ' ' A' ' 42' ' ' ALA . 1.2 pttm -51.76 179.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.289 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.409 ' N ' ' HG3' ' A' ' 41' ' ' LYS . . . 56.88 164.57 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.15 . . . . 0.0 109.289 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -166.92 -65.88 0.03 OUTLIER Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.444 1.09 . . . . 0.0 111.021 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 3.2 mp0 64.56 149.87 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 0.758 . . . . 0.0 110.261 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.16 . . . . 0.0 109.277 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.412 ' O ' ' O ' ' A' ' 2' ' ' PHE . 41.0 mtt . . . . . 0 N--CA 1.453 -0.292 0 CA-C-O 120.503 0.192 . . . . 0.0 111.014 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . 0.569 ' CE1' HG21 ' A' ' 3' ' ' ILE . 64.8 t80 56.65 157.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 110.991 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.569 HG21 ' CE1' ' A' ' 2' ' ' PHE . 2.7 tp -43.72 112.69 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.406 ' O ' ' O ' ' A' ' 5' ' ' THR . 69.2 p-90 -114.58 -40.17 3.64 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 107.997 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.456 ' OG1' ' N ' ' A' ' 6' ' ' SER . 64.2 p -44.75 -95.05 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.374 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 0.456 ' N ' ' OG1' ' A' ' 5' ' ' THR . 32.6 t -169.68 66.43 0.05 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.499 1.125 . . . . 0.0 109.979 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 40.14 88.21 0.01 OUTLIER Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.493 1.121 . . . . 0.0 110.997 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 12.6 ptt180 -43.36 151.95 0.15 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 0.741 . . . . 0.0 110.294 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.5 p -107.2 -167.73 1.31 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 110.439 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 40.9 m -74.11 -176.53 2.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.149 . . . . 0.0 110.008 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -85.12 -4.96 59.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 110.005 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 74.7 m -88.37 41.9 1.04 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 109.959 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.612 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 19.4 p90 -116.35 -46.04 2.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 111.002 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.612 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.8 OUTLIER -100.38 -30.13 12.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.569 1.168 . . . . 0.0 110.277 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . 0.422 ' ND1' ' HD3' ' A' ' 19' ' ' ARG . 48.7 m-70 -65.26 -102.93 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 1.157 . . . . 0.0 109.606 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.495 ' CG ' ' N ' ' A' ' 17' ' ' GLU . 2.6 t70 54.1 171.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.266 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.495 ' N ' ' CG ' ' A' ' 16' ' ' ASP . 0.1 OUTLIER -49.16 -20.0 0.53 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 110.28 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.417 ' N ' ' C ' ' A' ' 16' ' ' ASP . 18.2 mttt -77.75 42.83 0.39 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.567 1.167 . . . . 0.0 109.32 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.441 ' H ' ' C ' ' A' ' 17' ' ' GLU . 1.9 mtm105 -114.88 -16.67 11.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 110.276 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 18.1 t-20 -109.68 27.95 9.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.34 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.468 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 1.2 pp -108.11 -29.7 2.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.108 . . . . 0.0 109.306 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.516 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 15.4 p90 -47.57 -41.23 21.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 110.959 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.516 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -73.34 -22.05 60.4 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.563 1.165 . . . . 0.0 110.313 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' ILE . 1.0 OUTLIER -72.11 -65.7 0.74 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 179.978 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.468 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.76 -49.97 6.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.335 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -54.5 -27.06 35.32 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.497 1.123 . . . . 0.0 110.296 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.441 ' N ' ' O ' ' A' ' 24' ' ' LYS . 2.0 t0 -76.93 -18.47 58.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -89.12 -42.53 11.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 109.617 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -49.62 -25.86 3.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 109.353 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 90.0 mt -55.96 -18.91 10.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.332 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.83 66.98 1.17 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 0.0 109.325 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -109.22 -20.52 12.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 109.276 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -42.5 -31.34 0.42 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 109.321 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 9.2 mtp180 -110.05 -29.27 8.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.147 . . . . 0.0 110.317 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -72.04 -174.44 1.24 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.265 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 50.0 m -60.33 168.6 1.98 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.426 1.079 . . . . 0.0 110.406 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' VAL . . . . . . . . . . . . . 2.3 p -92.62 -173.11 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.522 1.139 . . . . 0.0 109.309 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' THR . . . . . . . . . . . . . 1.7 m -45.27 170.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 110.382 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.7 169.33 7.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.301 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.6 mt 45.27 91.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -51.71 178.35 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 1.157 . . . . 0.0 109.311 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -170.68 125.53 0.71 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.31 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -133.15 -107.21 1.01 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.54 1.15 . . . . 0.0 111.022 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 4.7 pt-20 -126.64 -43.31 1.73 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 0.751 . . . . 0.0 110.306 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 2.4 t0 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 109.281 179.977 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 29.3 mtt . . . . . 0 N--CA 1.453 -0.299 0 CA-C-O 120.434 0.159 . . . . 0.0 110.992 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . 0.599 ' CZ ' ' O ' ' A' ' 3' ' ' ILE . 25.2 t80 56.06 161.75 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.556 1.16 . . . . 0.0 111.004 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.599 ' CD1' ' CG2' ' A' ' 5' ' ' THR . 9.0 tp -91.29 122.7 42.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 109.332 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 69.5 p-90 -112.76 -38.28 4.62 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 108.021 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.599 ' CG2' ' CD1' ' A' ' 3' ' ' ILE . 0.1 OUTLIER -42.75 -85.92 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 1.12 . . . . 0.0 110.438 -179.971 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 0.44 ' N ' ' OG1' ' A' ' 5' ' ' THR . 0.6 OUTLIER 175.19 72.65 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 110.023 179.978 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -158.27 72.65 0.23 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.497 1.123 . . . . 0.0 110.993 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -49.69 139.86 12.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 0.754 . . . . 0.0 110.299 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 26.8 p -66.36 -148.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.56 1.162 . . . . 0.0 110.435 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 66.5 m -45.66 169.07 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.549 1.156 . . . . 0.0 110.009 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.45 ' OG ' ' ND1' ' A' ' 15' ' ' HIS . 12.5 p -57.47 -96.34 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 109.963 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 1.6 t 70.52 7.13 6.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.133 . . . . 0.0 110.033 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.6 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 27.2 p90 -118.93 -46.08 2.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.557 1.161 . . . . 0.0 111.042 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.6 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -100.91 -29.39 12.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 110.273 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . 0.516 ' CG ' ' HD2' ' A' ' 19' ' ' ARG . 38.1 m170 -70.15 -103.33 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.548 1.155 . . . . 0.0 109.545 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.494 ' CG ' ' N ' ' A' ' 17' ' ' GLU . 7.3 t70 54.31 171.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.494 ' N ' ' CG ' ' A' ' 16' ' ' ASP . 0.0 OUTLIER -50.44 -19.7 0.93 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.558 1.161 . . . . 0.0 110.288 179.989 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 2.5 mttp -78.03 43.45 0.44 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.28 -179.947 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.516 ' HD2' ' CG ' ' A' ' 15' ' ' HIS . 2.3 mtp180 -115.53 -17.52 11.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.556 1.16 . . . . 0.0 110.293 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 59.5 t30 -109.21 28.08 8.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 109.292 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.474 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 1.2 pp -108.35 -29.73 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 109.326 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.52 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 14.6 p90 -47.27 -41.06 18.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 111.04 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.52 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.7 OUTLIER -73.59 -22.56 60.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.246 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.457 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.8 OUTLIER -71.38 -65.36 0.76 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 0.0 109.314 -179.992 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.474 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.94 -49.68 6.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.305 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -53.93 -26.79 27.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 110.316 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.448 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.7 OUTLIER -77.65 -19.81 54.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.282 -179.987 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -83.94 -27.68 28.37 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.108 . . . . 0.0 109.607 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -73.45 -27.87 61.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 75.4 mt -55.06 -28.33 51.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 0.0 109.311 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -95.59 15.36 20.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 0.0 109.327 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -111.1 -18.69 12.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.12 . . . . 0.0 109.287 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.2 mttt -45.93 -32.08 2.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.151 . . . . 0.0 109.261 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 10.1 mtm180 -111.2 -25.87 9.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.456 1.098 . . . . 0.0 110.296 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 42.56 -101.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.134 . . . . 0.0 109.326 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.421 HG22 ' N ' ' A' ' 37' ' ' VAL . 5.1 t 45.09 -169.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.554 1.159 . . . . 0.0 110.383 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' VAL . . . . . 0.421 ' N ' HG22 ' A' ' 36' ' ' THR . 5.8 p -109.36 166.82 4.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.424 1.077 . . . . 0.0 109.294 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' THR . . . . . 0.521 ' CG2' ' N ' ' A' ' 39' ' ' ALA . 0.6 OUTLIER -104.84 -168.32 1.46 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.094 . . . . 0.0 110.419 -179.998 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . 0.521 ' N ' ' CG2' ' A' ' 38' ' ' THR . . . -170.8 160.99 7.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.284 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.5 mt 46.97 62.19 2.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 0.0 109.367 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 11.5 ptpt -52.0 176.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.292 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . 55.42 170.43 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -139.46 -60.53 0.04 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.513 1.133 . . . . 0.0 111.015 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 4.9 tm-20 -163.89 102.59 0.89 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.471 0.748 . . . . 0.0 110.285 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 109.289 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 62.1 mtp . . . . . 0 N--CA 1.453 -0.314 0 CA-C-O 120.557 0.218 . . . . 0.0 110.982 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . 0.563 ' CZ ' ' HB3' ' A' ' 4' ' ' TRP . 0.1 OUTLIER -61.95 -169.19 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 0.0 110.945 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.48 ' CD1' HG23 ' A' ' 5' ' ' THR . 0.2 OUTLIER -121.58 136.11 59.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 -179.962 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.563 ' HB3' ' CZ ' ' A' ' 2' ' ' PHE . 2.7 p-90 -132.49 143.88 50.07 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.551 1.157 . . . . 0.0 107.999 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.48 HG23 ' CD1' ' A' ' 3' ' ' ILE . 72.9 p -152.26 -139.76 0.09 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.499 1.125 . . . . 0.0 110.441 179.946 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.4 m -150.44 63.49 0.95 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.967 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 42.88 52.16 5.7 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.493 1.121 . . . . 0.0 110.968 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 7.6 ptt180 -53.37 136.11 37.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 0.773 . . . . 0.0 110.296 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 2.1 m -85.02 -158.26 0.35 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.456 1.098 . . . . 0.0 110.39 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' SER . . . . . 0.403 ' HG ' ' N ' ' A' ' 11' ' ' SER . 33.1 t -83.91 164.47 19.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.997 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.403 ' N ' ' HG ' ' A' ' 10' ' ' SER . 37.5 m -64.76 -96.75 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.953 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 70.57 7.16 6.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.562 1.164 . . . . 0.0 110.033 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.596 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 24.0 p90 -117.67 -46.01 2.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 111.048 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.596 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.3 OUTLIER -97.35 -30.44 12.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 110.263 179.984 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -48.5 -29.24 3.96 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.497 1.123 . . . . 0.0 109.608 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -96.78 142.39 28.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 109.296 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 6.9 mt-10 -85.13 -95.45 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 110.308 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.451 ' O ' ' CG1' ' A' ' 21' ' ' ILE . 7.6 mtmt -85.15 6.35 26.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 109.261 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.427 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 1.9 mtp180 -79.7 -11.74 59.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 110.261 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 59.2 t30 -100.81 22.73 11.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 109.249 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.654 ' CD1' ' N ' ' A' ' 22' ' ' TYR . 2.6 pp -85.84 -54.1 9.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 109.326 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.654 ' N ' ' CD1' ' A' ' 21' ' ' ILE . 6.1 p90 -48.67 -37.49 18.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 111.041 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.483 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 1.7 tm0? -36.37 -30.64 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.481 1.113 . . . . 0.0 110.302 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.507 ' N ' ' O ' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -102.2 -69.22 0.79 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.556 1.16 . . . . 0.0 109.264 -179.973 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.477 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.5 mp -43.55 -64.8 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.127 . . . . 0.0 109.263 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.47 -23.8 4.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.108 . . . . 0.0 110.274 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.468 ' CB ' ' O ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER -74.63 -26.95 60.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.097 . . . . 0.0 109.29 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . 0.444 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -85.22 -21.82 28.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.447 1.092 . . . . 0.0 109.595 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -68.71 -30.86 69.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 17.2 mt -61.22 -26.23 67.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.41 1.069 . . . . 0.0 109.304 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.06 66.67 0.84 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 109.34 179.947 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -112.16 -14.82 13.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 109.279 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -43.48 -31.67 0.75 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 3.9 mtm180 -111.44 -22.77 11.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 110.314 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.487 ' HG3' ' N ' ' A' ' 36' ' ' THR . 9.3 tptm 57.7 161.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.487 ' N ' ' HG3' ' A' ' 35' ' ' LYS . 2.8 m -56.23 161.44 2.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 110.415 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' VAL . . . . . . . . . . . . . 7.1 p -70.62 168.2 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' THR . . . . . . . . . . . . . 1.6 m -50.54 154.38 1.34 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 110.382 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -58.69 -177.09 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 109.282 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 5.2 mt -111.21 66.22 0.63 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.108 . . . . 0.0 109.291 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.9 177.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 109.286 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -170.66 106.02 0.28 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.298 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -128.06 67.73 0.55 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.502 1.126 . . . . 0.0 110.978 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 35.1 tt0 41.51 86.72 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 0.781 . . . . 0.0 110.308 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 10.3 ptm . . . . . 0 N--CA 1.454 -0.267 0 CA-C-O 120.543 0.211 . . . . 0.0 110.987 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . 0.566 ' CE2' ' O ' ' A' ' 3' ' ' ILE . 48.4 t80 54.99 166.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.998 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.566 ' O ' ' CE2' ' A' ' 2' ' ' PHE . 8.9 tp -91.61 124.44 44.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 59.9 p-90 -101.47 -22.83 14.44 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 0.0 107.995 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 70.5 p -57.76 -50.95 71.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.434 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 96.2 p -104.87 68.94 0.85 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.483 1.114 . . . . 0.0 110.016 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -54.46 -107.02 0.01 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.492 1.12 . . . . 0.0 110.975 -179.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -88.04 140.2 29.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 0.757 . . . . 0.0 110.264 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.5 p -107.23 -167.68 1.3 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 110.401 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 90.2 p -48.98 177.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 110.023 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.556 ' HB3' ' CE1' ' A' ' 15' ' ' HIS . 0.5 OUTLIER -73.12 -4.54 33.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.15 . . . . 0.0 110.011 179.965 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 16.8 m -88.01 42.09 1.04 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.038 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.604 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 18.2 p90 -116.37 -46.09 2.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 0.0 111.008 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.604 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -99.57 -30.14 12.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 110.343 179.963 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . 0.556 ' CE1' ' HB3' ' A' ' 11' ' ' SER . 13.3 m170 -61.92 -134.28 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 109.628 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.494 ' CG ' ' N ' ' A' ' 17' ' ' GLU . 5.2 t70 54.56 171.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.295 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.494 ' N ' ' CG ' ' A' ' 16' ' ' ASP . 0.2 OUTLIER -48.33 -20.63 0.42 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 1.097 . . . . 0.0 110.301 -179.981 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.424 ' N ' ' C ' ' A' ' 16' ' ' ASP . 3.6 mttt -76.9 43.69 0.36 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.335 179.944 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.488 ' CG ' ' HA ' ' A' ' 15' ' ' HIS . 0.6 OUTLIER -115.94 -17.09 11.04 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 110.319 179.985 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 20.3 t-20 -109.57 27.92 9.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.464 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 1.2 pp -108.28 -29.71 2.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.585 1.178 . . . . 0.0 109.335 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.519 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 14.5 p90 -47.96 -41.56 25.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 110.957 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.519 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 27.8 tp60 -72.67 -20.68 61.2 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.116 . . . . 0.0 110.309 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.446 ' N ' ' O ' ' A' ' 21' ' ' ILE . 10.2 tttm -73.25 -64.66 0.93 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.464 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.85 -49.92 6.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -54.9 -27.1 40.44 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.296 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.437 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.5 OUTLIER -79.6 -17.71 53.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.336 179.952 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -96.02 -11.5 26.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.575 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.437 ' O ' ' N ' ' A' ' 32' ' ' ASP . 1.2 t70 -72.37 -29.08 63.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 0.0 109.309 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 5.9 mt -54.95 -25.7 31.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 109.326 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.41 ' O ' ' C ' ' A' ' 32' ' ' ASP . 0.4 OUTLIER -90.22 16.82 7.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.324 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.442 ' CB ' ' CB ' ' A' ' 35' ' ' LYS . 0.0 OUTLIER -39.86 135.23 1.3 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.559 1.162 . . . . 0.0 109.322 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 9.4 mttt -82.65 -43.33 17.06 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.469 1.106 . . . . 0.0 109.313 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.407 ' O ' ' C ' ' A' ' 35' ' ' LYS . 8.8 mtm180 -97.28 -51.31 4.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 110.276 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.442 ' CB ' ' CB ' ' A' ' 32' ' ' ASP . 8.7 tttt -40.16 -48.27 2.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.296 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.496 ' CG2' ' N ' ' A' ' 37' ' ' VAL . 0.6 OUTLIER -61.94 -166.95 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.536 1.148 . . . . 0.0 110.382 179.958 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' VAL . . . . . 0.498 ' CG1' ' N ' ' A' ' 38' ' ' THR . 0.4 OUTLIER 45.8 -170.36 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.28 179.984 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' THR . . . . . 0.514 ' CG2' ' N ' ' A' ' 39' ' ' ALA . 0.6 OUTLIER -59.64 -167.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.542 1.151 . . . . 0.0 110.374 -179.996 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . 0.514 ' N ' ' CG2' ' A' ' 38' ' ' THR . . . -170.74 178.32 3.58 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.3 mt -117.42 78.48 1.23 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.6 pttm -51.95 177.55 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . 53.98 175.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.158 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -151.89 -81.12 0.03 OUTLIER Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.502 1.126 . . . . 0.0 110.982 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 20.2 tt0 -171.25 134.83 0.92 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 0.748 . . . . 0.0 110.287 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.239 179.96 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.288 0 CA-C-O 120.498 0.189 . . . . 0.0 111.03 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -59.0 -167.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 111.011 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 5.3 tp -110.94 136.89 45.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.415 ' O ' ' C ' ' A' ' 5' ' ' THR . 61.6 p-90 -92.75 -20.55 20.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 107.978 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.451 ' HB ' ' CD1' ' A' ' 40' ' ' LEU . 34.7 p -36.85 -90.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 1.158 . . . . 0.0 110.363 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 3.2 t 39.23 90.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.538 1.149 . . . . 0.0 109.971 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -131.69 -130.24 3.12 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.551 1.157 . . . . 0.0 110.992 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -81.66 147.04 29.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 0.778 . . . . 0.0 110.287 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.3 p -113.62 -167.82 1.25 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 110.416 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.9 m -84.02 154.37 23.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.965 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.404 ' O ' ' C ' ' A' ' 12' ' ' SER . 25.9 p -81.2 -99.18 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.454 1.096 . . . . 0.0 109.984 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' SER . . . . . 0.404 ' C ' ' O ' ' A' ' 11' ' ' SER . 3.0 m 38.95 34.28 0.09 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.484 1.115 . . . . 0.0 110.013 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.624 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 9.4 p90 -130.19 -45.04 1.13 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.537 1.148 . . . . 0.0 111.01 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.624 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -98.06 -47.49 5.49 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 0.0 110.276 -179.995 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -40.76 -47.51 2.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 0.0 109.595 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.463 ' O ' ' ND2' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -93.42 132.66 37.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 109.29 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.505 ' O ' ' ND2' ' A' ' 20' ' ' ASN . 0.8 OUTLIER -86.53 -85.59 0.16 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 110.31 179.974 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.523 ' O ' ' CD1' ' A' ' 21' ' ' ILE . 23.3 mttt -86.23 15.33 5.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.151 . . . . 0.0 109.302 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.432 ' O ' ' CD1' ' A' ' 22' ' ' TYR . 1.4 mtp85 -108.84 -10.17 15.13 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.527 1.142 . . . . 0.0 110.329 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.505 ' ND2' ' O ' ' A' ' 17' ' ' GLU . 1.1 p30 -113.22 26.35 10.53 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.506 1.129 . . . . 0.0 109.258 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.523 ' CD1' ' O ' ' A' ' 18' ' ' LYS . 1.1 pp -106.71 -36.73 3.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.574 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 14.0 p90 -52.33 -43.71 64.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 0.0 111.007 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.574 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 30.5 tt0 -64.48 -30.4 71.43 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 110.321 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.458 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -58.49 -60.8 3.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.47 1.106 . . . . 0.0 109.321 179.968 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . . . . . . . . . 2.3 mt -42.91 -56.7 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.34 179.95 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -59.18 -30.39 68.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.505 1.128 . . . . 0.0 110.293 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.458 ' N ' ' O ' ' A' ' 24' ' ' LYS . 5.8 t0 -68.51 -26.65 65.55 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.557 1.161 . . . . 0.0 109.258 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . 0.422 ' O ' ' CD1' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -73.97 -41.72 61.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.627 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -59.14 -67.44 0.37 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 109.298 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.412 ' O ' ' C ' ' A' ' 31' ' ' LEU . 7.4 mt -63.85 -17.36 63.07 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.308 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.422 ' CD1' ' O ' ' A' ' 28' ' ' HIS . 0.2 OUTLIER 38.15 78.59 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.303 -179.967 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.443 ' C ' ' N ' ' A' ' 34' ' ' ARG . 0.4 OUTLIER -113.72 -13.37 12.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 109.33 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.413 ' C ' ' O ' ' A' ' 32' ' ' ASP . 0.2 OUTLIER -39.38 -31.06 0.07 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 109.328 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.443 ' N ' ' C ' ' A' ' 32' ' ' ASP . 12.4 mtp85 -86.71 -97.87 0.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 110.287 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 13.7 tptt 39.44 -99.4 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.505 ' CG2' ' N ' ' A' ' 37' ' ' VAL . 0.6 OUTLIER -172.23 -167.04 0.44 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 110.393 -179.975 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' VAL . . . . . 0.505 ' N ' ' CG2' ' A' ' 36' ' ' THR . 11.8 p -100.99 171.49 1.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 109.333 179.947 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -115.38 -177.02 3.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 110.366 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -74.39 -173.23 1.66 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.512 1.132 . . . . 0.0 109.329 179.955 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.451 ' CD1' ' HB ' ' A' ' 5' ' ' THR . 5.3 mt -74.21 62.73 0.95 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 109.313 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.7 176.23 9.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.141 . . . . 0.0 109.278 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . 55.59 171.78 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.33 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 163.21 76.9 0.03 OUTLIER Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.506 1.129 . . . . 0.0 110.975 -179.959 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -163.49 -43.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 0.751 . . . . 0.0 110.289 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 CA-C-O 120.557 0.217 . . . . 0.0 111.014 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 30.5 t80 -170.51 156.9 5.66 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 111.008 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 8.6 tp -87.98 122.54 39.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 109.347 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 11.6 p-90 -107.88 -29.83 8.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 108.02 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.454 ' CG2' ' N ' ' A' ' 6' ' ' SER . 11.8 t -91.5 -139.24 0.17 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.539 1.149 . . . . 0.0 110.371 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 0.454 ' N ' ' CG2' ' A' ' 5' ' ' THR . 10.9 p 48.5 95.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 0.0 109.985 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -47.1 -42.4 16.35 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.515 1.134 . . . . 0.0 111.045 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 1.9 mmp_? -75.87 151.75 37.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 0.732 . . . . 0.0 110.303 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.4 p -107.05 -167.7 1.31 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 110.41 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 60.8 p -44.06 163.43 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.476 1.11 . . . . 0.0 109.981 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.485 ' OG ' ' CD1' ' A' ' 13' ' ' TYR . 30.2 t -60.77 -95.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.101 . . . . 0.0 109.99 -179.946 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 65.29 10.65 6.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.996 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.616 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 16.4 p90 -117.51 -46.08 2.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.511 1.132 . . . . 0.0 111.028 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.616 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.8 OUTLIER -94.65 -40.45 9.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 110.272 -179.968 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . 0.409 ' C ' ' O ' ' A' ' 14' ' ' ARG . 0.2 OUTLIER -38.9 -67.34 0.22 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.567 179.996 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -39.28 142.76 0.23 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.331 179.974 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -85.34 -92.78 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.273 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.481 ' O ' ' CG2' ' A' ' 21' ' ' ILE . 0.0 OUTLIER -84.92 -4.22 59.03 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.991 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.506 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 4.7 mtp180 -67.23 -9.03 36.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.313 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 61.0 t30 -101.3 22.17 12.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.552 1.158 . . . . 0.0 109.311 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.657 ' CD1' ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -84.64 -50.04 15.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.657 ' N ' ' CD1' ' A' ' 21' ' ' ILE . 7.0 p90 -46.26 -39.87 10.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 111.02 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.495 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 14.9 tt0 -74.78 -25.98 59.44 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.456 1.098 . . . . 0.0 110.282 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.454 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.0 OUTLIER -68.74 -67.75 0.45 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.47 ' CD1' HD11 ' A' ' 21' ' ' ILE . 2.3 mp -47.08 -49.45 7.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 -179.943 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -53.48 -26.56 21.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.464 1.102 . . . . 0.0 110.319 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.437 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.6 OUTLIER -79.55 -20.68 46.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 109.249 -179.949 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . 0.4 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -83.73 -23.98 31.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 109.607 179.987 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.437 ' O ' ' N ' ' A' ' 32' ' ' ASP . 0.4 OUTLIER -79.68 -28.18 40.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 109.289 -179.969 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 55.4 mt -54.93 -22.91 16.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.333 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -90.17 16.62 8.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.437 ' N ' ' O ' ' A' ' 29' ' ' ASP . 0.1 OUTLIER -53.8 -20.66 6.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 109.289 -179.964 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 3.3 mttt -44.49 -32.17 1.31 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 109.281 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.413 ' O ' ' O ' ' A' ' 32' ' ' ASP . 0.4 OUTLIER -97.88 -170.92 2.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.32 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.473 ' HG3' ' N ' ' A' ' 36' ' ' THR . 14.2 tptm 70.14 163.02 0.24 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.473 ' N ' ' HG3' ' A' ' 35' ' ' LYS . 3.1 m -49.61 178.52 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 110.348 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' VAL . . . . . 0.506 ' O ' ' CG2' ' A' ' 38' ' ' THR . 9.9 p -57.69 -42.56 81.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 109.262 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' THR . . . . . 0.506 ' CG2' ' O ' ' A' ' 37' ' ' VAL . 6.9 t 47.09 -174.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 110.417 -179.964 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . 0.441 ' N ' ' OG1' ' A' ' 38' ' ' THR . . . -170.62 158.42 6.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.113 . . . . 0.0 109.273 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.6 mt -118.82 84.54 2.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 0.0 109.287 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -51.81 178.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.545 1.153 . . . . 0.0 109.301 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -170.66 127.73 0.77 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.285 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -155.47 -100.76 0.18 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.527 1.142 . . . . 0.0 110.987 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 4.2 tt0 -164.79 -56.46 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.549 0.793 . . . . 0.0 110.32 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.1 mtp . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.464 0.173 . . . . 0.0 111.04 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . 0.586 ' CE2' ' O ' ' A' ' 3' ' ' ILE . 49.1 t80 55.42 166.53 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 0.0 111.046 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.586 ' O ' ' CE2' ' A' ' 2' ' ' PHE . 9.2 tp -94.87 126.03 47.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 109.32 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 67.6 p-90 -105.58 -22.5 12.97 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 71.8 p -54.35 -50.98 66.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 110.427 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -112.89 63.39 0.63 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.113 . . . . 0.0 109.979 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -147.03 98.93 0.2 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.526 1.141 . . . . 0.0 110.965 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 1.7 ptt-85 -46.94 151.31 0.64 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 0.762 . . . . 0.0 110.297 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -116.73 -167.95 1.38 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.387 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.6 m -39.49 147.37 0.08 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 0.0 109.945 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -85.08 -4.93 59.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.986 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' SER . . . . . 0.436 ' O ' ' NH2' ' A' ' 19' ' ' ARG . 16.7 t -88.44 41.8 1.03 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.158 . . . . 0.0 110.004 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.608 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 20.4 p90 -115.62 -46.19 2.87 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.114 . . . . 0.0 110.952 -179.939 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.608 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.1 OUTLIER -97.15 -27.03 14.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.552 1.158 . . . . 0.0 110.286 -179.973 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 26.7 m170 -49.05 -42.84 39.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 109.611 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -81.28 140.41 34.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.267 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -85.51 -24.85 27.16 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.294 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.49 ' HA ' ' CG2' ' A' ' 21' ' ' ILE . 3.2 mtmt -82.45 6.44 17.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.474 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -95.06 -5.65 43.89 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.445 1.091 . . . . 0.0 110.344 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 50.0 t30 -114.15 28.26 8.88 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.497 1.123 . . . . 0.0 109.309 179.936 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.547 ' CD1' ' N ' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -109.86 -36.79 3.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 -179.965 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.564 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 28.8 p90 -41.39 -46.2 3.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 110.997 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.564 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 11.1 tt0 -60.37 -37.9 82.22 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 110.324 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.472 ' N ' ' O ' ' A' ' 21' ' ' ILE . 10.9 tttt -53.42 -72.37 0.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.255 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.465 ' CD1' HG12 ' A' ' 21' ' ' ILE . 2.9 mp -47.19 -48.3 8.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -55.66 -27.41 49.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 110.315 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.415 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.2 OUTLIER -79.98 -19.82 46.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 0.0 109.303 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -84.71 -13.82 50.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 109.598 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.437 ' O ' ' N ' ' A' ' 32' ' ' ASP . 1.0 OUTLIER -90.31 -29.0 18.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.306 179.971 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 95.8 mt -55.43 -23.71 26.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 109.309 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -93.96 17.61 11.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.25 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.437 ' N ' ' O ' ' A' ' 29' ' ' ASP . 0.3 OUTLIER -49.04 -23.92 1.36 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.554 1.159 . . . . 0.0 109.28 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -42.81 -42.64 3.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.415 ' O ' ' O ' ' A' ' 32' ' ' ASP . 0.1 OUTLIER -82.1 -167.5 1.58 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.545 1.153 . . . . 0.0 110.317 -179.991 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.406 ' HB3' ' O ' ' A' ' 34' ' ' ARG . 0.8 OUTLIER 69.45 -78.06 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.122 . . . . 0.0 109.281 179.951 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 97.2 m -59.87 164.94 3.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 110.368 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' VAL . . . . . . . . . . . . . 3.7 p -129.88 -178.36 2.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.284 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -98.07 -172.6 2.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.49 1.119 . . . . 0.0 110.42 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.87 156.69 5.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.316 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.2 mt 40.66 59.32 2.18 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 0.0 109.273 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.43 173.75 2.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.29 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -63.45 106.12 0.87 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 109.277 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 159.03 -86.83 0.12 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.5 1.125 . . . . 0.0 110.973 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 37.5 tt0 -179.93 -58.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 0.757 . . . . 0.0 110.304 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 1.1 p-10 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.152 . . . . 0.0 109.313 -179.999 . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 CA-C-O 120.505 0.193 . . . . 0.0 111.021 . . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -52.69 -171.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 110.975 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.452 ' CG1' ' H ' ' A' ' 4' ' ' TRP . 0.4 OUTLIER -87.11 -164.44 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.145 . . . . 0.0 109.284 -179.993 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.51 ' O ' ' C ' ' A' ' 5' ' ' THR . 66.9 p-90 -109.73 -23.14 11.57 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.51 1.131 . . . . 0.0 108.016 179.99 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.521 ' OG1' ' N ' ' A' ' 6' ' ' SER . 0.0 OUTLIER 28.6 -94.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 110.423 179.996 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 0.521 ' N ' ' OG1' ' A' ' 5' ' ' THR . 71.9 p -109.62 73.55 0.85 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 109.975 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -97.17 67.41 0.85 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.53 1.144 . . . . 0.0 110.978 -179.992 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.0 147.27 0.69 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.506 0.768 . . . . 0.0 110.303 179.98 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.5 p -107.74 -167.77 1.29 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 1.147 . . . . 0.0 110.403 179.99 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -43.35 136.52 3.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 110.038 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 23.0 m -76.73 -96.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 110.018 -179.982 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 70.78 6.95 6.04 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.485 1.116 . . . . 0.0 110.013 179.978 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.608 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 26.1 p90 -118.31 -46.25 2.6 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.585 1.178 . . . . 0.0 111.036 179.968 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.608 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 12.2 mtp180 -98.7 -29.72 12.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 110.295 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . 0.428 ' O ' ' C ' ' A' ' 16' ' ' ASP . 0.3 OUTLIER -59.57 -78.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.626 179.998 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.428 ' C ' ' O ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -37.2 133.36 0.67 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.328 179.945 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -85.82 -27.51 25.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 110.298 179.969 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 2.2 mtpt -81.06 4.28 20.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 -179.998 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.402 ' HG3' ' CG ' ' A' ' 16' ' ' ASP . 0.5 OUTLIER -101.07 -11.94 19.23 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 110.329 179.989 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.6 t-20 -122.12 36.6 4.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.305 -179.995 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.473 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 1.2 pp -108.87 -30.56 2.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 109.28 -179.972 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.557 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 33.0 p90 -53.69 -44.25 69.6 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.521 1.138 . . . . 0.0 111.028 -179.997 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.557 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 1.6 tt0 -69.81 -8.47 48.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.312 179.962 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -86.24 -64.34 1.17 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 179.988 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.473 ' CD1' ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.84 -49.91 6.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.548 1.155 . . . . 0.0 109.294 179.962 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -53.73 -26.67 24.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.31 -179.982 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.449 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.6 OUTLIER -78.12 -20.59 51.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.276 179.972 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . 0.406 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -89.04 -13.29 39.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 0.0 109.589 -179.954 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -76.24 -26.91 56.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.408 ' O ' ' N ' ' A' ' 32' ' ' ASP . 5.3 mt -57.6 -17.85 16.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.164 . . . . 0.0 109.348 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -69.19 66.03 0.16 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.543 1.152 . . . . 0.0 109.274 -179.994 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.408 ' N ' ' O ' ' A' ' 30' ' ' LEU . 0.1 OUTLIER -110.53 -23.91 10.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.346 179.926 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 5.8 mttt -61.19 -36.36 79.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 1.148 . . . . 0.0 109.296 179.959 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.447 ' O ' ' N ' ' A' ' 36' ' ' THR . 1.2 mtm180 -113.34 -26.75 8.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 0.0 110.322 179.969 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.402 ' HG3' ' N ' ' A' ' 36' ' ' THR . 9.7 tptt 44.74 -96.63 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.47 1.106 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.447 ' N ' ' O ' ' A' ' 34' ' ' ARG . 2.7 m -45.95 161.71 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.37 -179.986 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 37' ' ' VAL . . . . . 0.403 ' O ' ' C ' ' A' ' 38' ' ' THR . 0.3 OUTLIER -109.29 -18.83 7.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.434 1.084 . . . . 0.0 109.3 179.98 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 38' ' ' THR . . . . . 0.403 ' C ' ' O ' ' A' ' 37' ' ' VAL . 0.5 OUTLIER -37.76 148.0 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.459 1.099 . . . . 0.0 110.387 179.991 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.72 176.11 4.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.552 1.157 . . . . 0.0 109.293 180.0 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.9 mt -126.53 70.26 1.25 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.33 179.974 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.4 pttp -51.88 176.75 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 -179.991 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -170.65 162.62 7.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 -179.961 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 118.84 110.01 2.39 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.509 1.131 . . . . 0.0 110.987 -179.996 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 4.8 tt0 -168.63 132.81 1.54 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 0.775 . . . . 0.0 110.263 179.956 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 109.312 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.4 mpp? . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.468 0.175 . . . . 0.0 111.043 . . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . 0.59 ' CZ ' ' O ' ' A' ' 3' ' ' ILE . 16.5 t80 55.79 163.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 111.006 179.977 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.59 ' O ' ' CZ ' ' A' ' 2' ' ' PHE . 2.6 mm -125.98 138.85 53.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.28 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 67.8 p-90 -108.71 -23.63 11.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 108.039 179.985 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.504 ' OG1' ' CG2' ' A' ' 3' ' ' ILE . 67.5 p -39.03 -52.79 1.82 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.436 1.085 . . . . 0.0 110.39 179.995 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 37.3 t -174.96 109.35 0.11 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.129 . . . . 0.0 110.018 179.998 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -38.51 -90.42 0.01 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.541 1.15 . . . . 0.0 110.98 -179.953 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.406 ' HB3' ' NH1' ' A' ' 8' ' ' ARG . 1.5 ptp180 -59.19 133.76 56.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 0.753 . . . . 0.0 110.286 -179.983 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 2.0 m -82.8 -157.82 0.24 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.443 1.09 . . . . 0.0 110.417 179.973 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 75.6 m -80.92 -174.41 4.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.978 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 23.5 m -76.24 -96.03 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.538 1.149 . . . . 0.0 109.999 179.995 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 1.4 m 70.25 7.63 6.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.15 . . . . 0.0 110.009 -179.976 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.618 ' CE2' ' CG ' ' A' ' 14' ' ' ARG . 28.2 p90 -118.41 -46.11 2.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 110.993 179.994 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.618 ' CG ' ' CE2' ' A' ' 13' ' ' TYR . 5.0 mmm-85 -97.3 -30.37 13.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.291 -179.985 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -49.53 -23.56 1.67 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.576 1.172 . . . . 0.0 109.591 179.982 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -91.14 133.98 34.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -85.3 -90.05 0.1 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.132 . . . . 0.0 110.312 179.965 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.486 ' HA ' ' CG2' ' A' ' 21' ' ' ILE . 15.9 mttt -86.44 16.17 4.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.534 1.146 . . . . 0.0 109.342 179.971 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -102.68 -5.56 23.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 110.326 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.442 ' HA ' ' CE2' ' A' ' 22' ' ' TYR . 10.4 t-20 -118.34 29.55 7.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 179.97 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.571 ' CD1' ' N ' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -99.89 -29.11 3.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.339 179.946 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.653 ' CD1' ' N ' ' A' ' 23' ' ' GLN . 47.6 p90 -46.67 -46.21 19.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 110.989 -179.955 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.653 ' N ' ' CD1' ' A' ' 22' ' ' TYR . 0.1 OUTLIER -65.57 -21.83 66.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 110.309 -179.994 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.463 ' N ' ' O ' ' A' ' 21' ' ' ILE . 2.2 tttt -68.02 -62.26 1.49 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 109.33 179.971 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . . . . . . . . . 1.9 mp -45.48 -46.76 4.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.319 179.988 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 2.3 mtp180 -63.79 -31.68 72.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 110.296 179.968 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.481 ' O ' ' CD1' ' A' ' 31' ' ' LEU . 0.4 OUTLIER -72.81 -20.65 61.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.105 . . . . 0.0 109.34 179.967 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . 0.487 ' CE1' ' CD ' ' A' ' 33' ' ' LYS . 0.1 OUTLIER -83.72 -11.31 57.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.564 1.165 . . . . 0.0 109.6 179.991 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -104.11 -25.7 12.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.512 1.133 . . . . 0.0 109.328 179.981 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.467 ' CD1' ' HA ' ' A' ' 27' ' ' ASP . 8.7 mt -64.63 -12.06 41.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.107 . . . . 0.0 109.299 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.481 ' CD1' ' O ' ' A' ' 27' ' ' ASP . 0.7 OUTLIER -104.46 -133.27 0.31 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.99 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -115.4 -13.62 11.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.487 ' CD ' ' CE1' ' A' ' 28' ' ' HIS . 4.7 mttp -45.83 -34.12 3.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.327 179.953 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.405 ' NH2' ' HB3' ' A' ' 28' ' ' HIS . 3.5 mtt-85 -139.15 -70.01 0.42 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 110.297 179.99 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.488 ' HG3' ' N ' ' A' ' 36' ' ' THR . 15.5 tptt 57.41 161.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.303 -179.944 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.488 ' N ' ' HG3' ' A' ' 35' ' ' LYS . 13.5 t -149.22 178.89 8.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 110.379 179.996 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 37' ' ' VAL . . . . . . . . . . . . . 8.5 p -73.06 169.12 1.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.336 179.972 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 38' ' ' THR . . . . . . . . . . . . . 1.6 m -49.24 170.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 110.439 179.948 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.79 175.12 4.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -179.956 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.2 mt -107.65 87.65 2.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 109.264 -179.988 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 10.0 pttt -51.86 177.25 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.344 179.98 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -170.56 137.72 1.4 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.45 1.094 . . . . 0.0 109.322 179.981 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -163.38 -61.74 0.02 OUTLIER Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.545 1.153 . . . . 0.0 111.006 179.997 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 16.9 tt0 62.41 149.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 0.775 . . . . 0.0 110.276 179.952 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 10.5 p30 . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 109.252 -179.99 . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.458 ' O ' ' N ' ' A' ' 3' ' ' ILE . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.496 0.189 . . . . 0.0 111.034 . . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . 0.4 ' O ' ' C ' ' A' ' 3' ' ' ILE . 14.7 t80 38.32 29.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 110.975 179.959 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.458 ' N ' ' O ' ' A' ' 1' ' ' MET . 1.0 OUTLIER -39.75 136.59 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 0.0 109.333 -179.981 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 69.4 p-90 -116.1 -41.16 3.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 107.981 -179.958 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.439 ' OG1' ' N ' ' A' ' 6' ' ' SER . 0.1 OUTLIER -42.75 -86.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 0.0 110.398 -179.968 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 0.439 ' N ' ' OG1' ' A' ' 5' ' ' THR . 0.3 OUTLIER 48.32 96.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 110.016 -179.984 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -87.84 -125.05 2.15 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.436 1.085 . . . . 0.0 110.996 179.971 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.81 119.45 20.6 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.505 0.767 . . . . 0.0 110.308 179.978 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 2.2 m -82.94 -157.9 0.25 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 110.415 179.97 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 33.4 m -83.69 170.81 13.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 109.97 -179.978 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.68 -96.15 0.05 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 110.026 -179.988 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 2.3 t 70.72 6.89 6.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 110.007 179.988 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.605 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 27.3 p90 -118.37 -46.07 2.6 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 111.016 179.958 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.605 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -97.72 -27.0 14.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.102 . . . . 0.0 110.302 -179.989 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 1.1 m170 -50.8 -26.61 5.91 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 109.598 179.977 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.408 ' CB ' ' HB2' ' A' ' 19' ' ' ARG . 0.0 OUTLIER -95.3 141.94 28.29 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.519 1.137 . . . . 0.0 109.344 179.959 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 6.8 mm-40 -85.19 -94.93 0.07 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.54 1.15 . . . . 0.0 110.337 179.99 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -85.16 8.06 19.59 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 109.327 179.983 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.499 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 3.1 mtp180 -83.11 -12.75 56.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 110.271 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 14.8 t-20 -101.97 24.43 10.03 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.575 1.172 . . . . 0.0 109.311 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.654 ' CD1' ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -87.78 -49.4 14.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.506 1.129 . . . . 0.0 109.297 179.983 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.654 ' N ' ' CD1' ' A' ' 21' ' ' ILE . 7.6 p90 -45.82 -40.46 9.79 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.534 1.146 . . . . 0.0 111.031 179.967 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.499 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 5.3 tt0 -73.71 -27.23 61.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.508 1.13 . . . . 0.0 110.296 179.99 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.1 OUTLIER -67.18 -68.02 0.41 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 -179.996 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.47 ' CD1' HD13 ' A' ' 21' ' ' ILE . 2.4 mp -46.98 -49.69 6.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 179.98 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -53.84 -26.66 25.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 110.269 -179.94 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.435 ' N ' ' O ' ' A' ' 24' ' ' LYS . 3.0 t0 -77.36 -20.43 54.79 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.556 1.16 . . . . 0.0 109.317 179.997 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . 0.4 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -89.63 -21.87 22.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.613 -179.999 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -78.93 -27.2 43.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 109.336 179.978 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 55.1 mt -56.27 -30.21 62.15 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 0.0 109.273 -179.984 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -93.81 15.49 16.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 109.306 -179.995 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.437 ' HA ' ' CB ' ' A' ' 35' ' ' LYS . 0.1 OUTLIER -111.31 -18.86 12.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.11 . . . . 0.0 109.28 -179.989 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.5 mttt -43.34 -31.67 0.69 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.138 . . . . 0.0 109.325 179.998 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 7.8 mtp180 -105.24 -25.48 12.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 110.3 179.957 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.448 ' O ' ' O ' ' A' ' 36' ' ' THR . 2.7 tttt -63.85 -73.66 0.11 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.115 . . . . 0.0 109.276 179.972 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.448 ' O ' ' O ' ' A' ' 35' ' ' LYS . 5.1 m 37.96 -159.52 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.522 1.139 . . . . 0.0 110.383 -179.979 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 37' ' ' VAL . . . . . 0.453 ' O ' ' O ' ' A' ' 38' ' ' THR . 5.1 p -80.58 178.64 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 -179.96 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 38' ' ' THR . . . . . 0.453 ' O ' ' O ' ' A' ' 37' ' ' VAL . 1.3 m 38.1 -160.09 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 110.366 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . 57.55 162.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.337 -179.997 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.3 mt 42.28 89.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 -179.983 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 5.3 pttt -51.9 176.35 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.32 179.992 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -170.61 179.86 3.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.309 -179.979 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -115.6 -77.68 0.71 Allowed Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.477 1.11 . . . . 0.0 111.007 179.987 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 175.97 144.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 0.789 . . . . 0.0 110.304 179.973 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.577 1.173 . . . . 0.0 109.278 179.998 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.492 0.186 . . . . 0.0 111.01 . . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -102.28 -175.26 2.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 111.0 -179.994 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.426 ' CD1' ' N ' ' A' ' 4' ' ' TRP . 0.0 OUTLIER -125.77 136.69 60.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.35 179.942 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.5 ' O ' ' CG2' ' A' ' 5' ' ' THR . 3.3 p-90 -133.51 147.53 51.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 107.984 -179.989 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.5 ' CG2' ' O ' ' A' ' 4' ' ' TRP . 0.6 OUTLIER -166.99 129.07 1.7 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.123 . . . . 0.0 110.439 179.95 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 64.57 110.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.99 -179.986 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -39.26 -60.83 1.57 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.539 1.149 . . . . 0.0 110.971 179.998 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 38.2 mtt180 -65.69 136.24 56.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 0.786 . . . . 0.0 110.314 -179.993 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.4 p -107.1 -167.74 1.31 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 110.371 -179.992 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 5.0 m -74.06 169.62 17.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.133 . . . . 0.0 110.003 179.992 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -85.02 -4.86 59.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.45 1.094 . . . . 0.0 110.061 179.976 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 66.4 m -88.85 41.36 1.02 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.527 1.142 . . . . 0.0 109.989 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.609 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 19.5 p90 -115.03 -46.11 2.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 110.998 179.979 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.609 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -97.2 -27.89 14.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 110.296 -179.99 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . 0.409 ' O ' ' C ' ' A' ' 16' ' ' ASP . 0.2 OUTLIER -47.68 -55.66 8.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 109.621 179.953 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.444 ' CB ' ' HB2' ' A' ' 19' ' ' ARG . 0.0 OUTLIER -39.0 138.98 0.51 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 109.279 -179.991 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -85.61 -88.18 0.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.142 . . . . 0.0 110.27 179.998 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.494 ' O ' ' CD1' ' A' ' 21' ' ' ILE . 1.3 mttt -86.08 13.87 7.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 109.33 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.444 ' HB2' ' CB ' ' A' ' 16' ' ' ASP . 4.6 mtp180 -100.16 -11.19 20.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.325 179.991 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 9.2 t30 -117.33 32.93 5.88 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.494 ' CD1' ' O ' ' A' ' 18' ' ' LYS . 1.2 pp -111.6 -27.19 2.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 179.972 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.497 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 30.2 p90 -47.46 -40.69 18.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 111.013 179.991 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.497 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 3.4 tp60 -75.22 -22.19 58.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.12 . . . . 0.0 110.287 179.993 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.0 OUTLIER -72.21 -66.73 0.61 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 109.294 -179.993 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.517 ' O ' ' N ' ' A' ' 28' ' ' HIS . 2.2 mp -40.13 -55.97 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.286 179.973 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . 0.446 ' O ' ' N ' ' A' ' 29' ' ' ASP . 0.0 OUTLIER -40.03 -56.02 1.94 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 -179.994 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.471 ' HA ' ' CD1' ' A' ' 30' ' ' LEU . 10.6 t70 -47.66 -36.21 10.71 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . 0.554 ' CD2' ' N ' ' A' ' 29' ' ' ASP . 0.0 OUTLIER -60.47 -35.22 75.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 109.635 -179.98 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.554 ' N ' ' CD2' ' A' ' 28' ' ' HIS . 4.0 t70 -64.11 -33.43 75.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 109.261 -179.994 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.471 ' CD1' ' HA ' ' A' ' 27' ' ' ASP . 33.8 mt -54.29 -20.45 7.14 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.317 -179.968 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.452 ' CD1' ' HA ' ' A' ' 28' ' ' HIS . 0.7 OUTLIER -89.93 16.31 8.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.33 179.991 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.438 ' N ' ' O ' ' A' ' 29' ' ' ASP . 0.1 OUTLIER -58.6 -20.73 49.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 0.0 109.305 -179.982 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -54.3 -34.1 60.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 109.258 -179.936 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 39.3 mtp180 -71.03 -69.0 0.4 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 -180.0 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 14.7 tttt -46.65 -64.04 0.86 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 109.283 -179.964 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 93.4 m -57.29 167.41 0.94 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 110.379 -179.971 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 37' ' ' VAL . . . . . . . . . . . . . 7.1 p -113.52 168.66 5.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 109.305 -179.971 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 38' ' ' THR . . . . . . . . . . . . . 1.7 m -47.57 175.17 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 110.366 -179.996 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.72 156.3 5.14 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.321 179.999 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.4 mt -116.68 65.2 0.71 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.308 -180.0 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -51.86 178.06 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.555 1.16 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -45.22 123.96 4.36 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.502 1.127 . . . . 0.0 109.325 179.976 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -50.87 -83.48 0.03 OUTLIER Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.534 1.146 . . . . 0.0 111.012 179.97 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 33.2 mt-10 47.21 83.81 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 0.774 . . . . 0.0 110.306 -179.997 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.289 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.627 ' O ' HD11 ' A' ' 21' ' ' ILE . 13.0 mtmt . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -101.21 -12.01 19.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.149 . . . . 0.0 110.288 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 27.2 m120 -122.15 36.62 4.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 109.254 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.827 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -108.92 -30.35 2.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.141 . . . . 0.0 109.322 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.794 ' H ' HD12 ' A' ' 21' ' ' ILE . 30.8 p90 -54.15 -44.5 71.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.15 . . . . 0.0 110.951 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.563 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.6 OUTLIER -69.24 -8.25 44.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 110.334 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 27' ' ' ASP . 1.1 ttpt -86.29 -64.37 1.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.827 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.85 -49.96 6.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.122 . . . . 0.0 109.314 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.9 mtp180 -54.33 -26.9 32.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.282 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.448 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER -76.23 -20.5 57.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.284 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -85.67 -19.7 30.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 109.583 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.29 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.614 ' HE2' HG21 ' A' ' 21' ' ' ILE . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 . . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.502 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 2.5 mtp180 -82.87 -12.74 57.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 110.317 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 24.2 t-20 -101.89 24.44 9.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.102 . . . . 0.0 109.304 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 1.063 HD12 ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -87.73 -49.33 14.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.326 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 1.063 ' N ' HD12 ' A' ' 21' ' ' ILE . 7.6 p90 -46.01 -40.44 10.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 110.987 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.505 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 3.6 tp-100 -73.74 -26.65 60.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 110.316 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.0 OUTLIER -67.82 -68.05 0.41 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.59 1.181 . . . . 0.0 109.293 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.936 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.4 mp -47.1 -49.46 7.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.456 1.098 . . . . 0.0 109.289 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 2.4 mtp180 -53.42 -26.49 20.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 110.337 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.431 ' N ' ' O ' ' A' ' 24' ' ' LYS . 1.4 t0 -80.51 -20.83 42.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.476 1.11 . . . . 0.0 109.248 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 28' ' ' HIS . . . . . 0.416 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -74.49 -42.23 59.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 109.597 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 32.8 t70 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.334 179.982 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.86 ' O ' HD11 ' A' ' 21' ' ' ILE . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.311 -0.625 . . . . 0.0 109.311 . . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.2 mtm-85 -104.1 -10.54 17.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.152 . . . . 0.0 110.267 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.435 ' O ' ' CG ' ' A' ' 20' ' ' ASN . 1.4 p30 -114.73 25.12 11.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 109.334 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.892 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -106.04 -27.91 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 109.324 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.776 ' N ' HD12 ' A' ' 21' ' ' ILE . 24.4 p90 -50.68 -42.31 56.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.948 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.525 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 5.9 tt0 -71.89 -16.4 62.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 110.332 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 27' ' ' ASP . 1.7 tptt -78.33 -66.94 0.79 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 109.297 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.892 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.86 -49.88 6.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.49 -26.63 21.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.304 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.451 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.8 OUTLIER -77.57 -20.67 53.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 109.304 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 28' ' ' HIS . . . . . 0.42 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -103.77 -0.23 29.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 0.0 109.605 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 1.5 mttp . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.505 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 6.6 mtm180 -83.31 -12.93 56.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.282 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 50.1 t30 -101.97 24.68 9.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 109.278 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 1.031 HD12 ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -88.14 -49.46 14.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 109.315 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 1.031 ' N ' HD12 ' A' ' 21' ' ' ILE . 7.8 p90 -45.6 -40.47 8.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 111.001 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.506 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -73.58 -28.11 61.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.135 . . . . 0.0 110.287 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 21' ' ' ILE . 1.1 tttt -66.13 -67.77 0.42 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.273 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.948 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.4 mp -47.08 -49.54 7.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 0.0 109.323 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -53.25 -26.24 17.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 110.305 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.426 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.4 OUTLIER -79.04 -22.03 45.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.243 -179.965 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 28' ' ' HIS . . . . . 0.404 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -87.42 -21.19 25.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 109.565 -179.942 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.759 ' O ' HD11 ' A' ' 21' ' ' ILE . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -98.14 -11.86 22.38 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 0.0 110.314 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 7.2 t-20 -123.35 38.86 4.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.824 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -111.9 -32.0 2.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.497 1.123 . . . . 0.0 109.328 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.819 ' H ' HD12 ' A' ' 21' ' ' ILE . 25.3 p90 -53.6 -44.25 69.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 110.976 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.565 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 1.1 tt0 -68.95 -10.23 56.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 110.337 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.2 OUTLIER -83.92 -64.34 1.18 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.108 . . . . 0.0 109.289 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.824 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.89 -49.91 6.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 109.328 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.73 -26.66 24.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.098 . . . . 0.0 110.306 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.449 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.4 OUTLIER -76.02 -20.84 57.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 179.954 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -84.39 -27.21 27.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.476 1.11 . . . . 0.0 109.582 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 109.331 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.639 ' O ' HD11 ' A' ' 21' ' ' ILE . 10.0 mttt . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -100.95 -11.77 19.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 110.343 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 3.7 p30 -122.36 36.67 4.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 0.0 109.305 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.827 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -108.99 -30.46 2.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.344 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.786 ' H ' HD12 ' A' ' 21' ' ' ILE . 30.5 p90 -54.16 -44.42 71.44 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.102 . . . . 0.0 111.003 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.557 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 7.7 tt0 -69.39 -8.5 47.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 110.289 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -85.94 -64.33 1.17 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.827 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.88 -49.86 6.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -53.27 -26.58 18.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.534 1.146 . . . . 0.0 110.321 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.448 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER -80.63 -21.16 41.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 0.0 109.331 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 28' ' ' HIS . . . . . 0.402 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -87.12 -17.31 33.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 109.624 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.781 ' O ' HD11 ' A' ' 21' ' ' ILE . 13.8 mttt . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 5.4 mtp180 -97.94 -11.77 22.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 0.0 110.258 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 18.2 t30 -123.62 39.04 4.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.282 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.847 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -112.15 -31.98 2.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.566 1.166 . . . . 0.0 109.273 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.817 ' H ' HD12 ' A' ' 21' ' ' ILE . 26.7 p90 -51.79 -42.49 62.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 110.963 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.538 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 2.3 tt0 -75.03 -1.72 24.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -94.97 -63.91 1.12 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 109.3 -179.964 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.847 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -44.42 -59.69 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.31 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -52.84 -26.5 14.79 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.107 . . . . 0.0 110.337 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.6 OUTLIER -77.0 -24.01 52.22 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 28' ' ' HIS . . . . . 0.422 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -67.8 -33.79 75.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.584 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 20.3 t70 . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.494 1.121 . . . . 0.0 109.277 -179.999 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.849 ' O ' HD11 ' A' ' 21' ' ' ILE . 4.1 mttt . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -100.88 -11.26 19.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.292 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.437 ' OD1' ' C ' ' A' ' 20' ' ' ASN . 20.8 p-10 -119.79 35.39 4.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.862 HD12 ' H ' ' A' ' 22' ' ' TYR . 1.1 pp -107.09 -37.75 3.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 0.0 109.297 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.862 ' H ' HD12 ' A' ' 21' ' ' ILE . 6.9 p90 -49.03 -45.36 42.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.544 1.152 . . . . 0.0 111.051 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.63 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -39.9 -28.73 0.05 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 0.0 110.318 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.456 ' O ' ' N ' ' A' ' 27' ' ' ASP . 12.6 tptt -81.68 -69.4 0.62 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.456 1.097 . . . . 0.0 109.276 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 25' ' ' ILE . . . . . . . . . . . . . 1.7 mp -46.36 -49.57 5.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.319 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -55.82 -28.48 56.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.567 1.167 . . . . 0.0 110.308 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.456 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.5 OUTLIER -74.69 -24.67 58.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 109.357 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -66.98 -31.44 72.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.631 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 4.2 t70 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 180.0 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.827 ' O ' HD11 ' A' ' 21' ' ' ILE . 2.0 mtmt . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -103.83 -11.84 17.29 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.12 . . . . 0.0 110.284 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.414 ' O ' ' CG ' ' A' ' 20' ' ' ASN . 1.5 p30 -112.16 22.98 14.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.337 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.913 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -106.53 -23.57 4.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.813 ' N ' HD12 ' A' ' 21' ' ' ILE . 26.0 p90 -45.81 -40.66 10.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.456 1.098 . . . . 0.0 111.017 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.49 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 33.5 tp60 -75.17 -25.71 58.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 0.0 110.298 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.466 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.0 OUTLIER -67.83 -63.02 1.14 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 109.35 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.913 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.1 mp -46.77 -49.53 6.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.122 . . . . 0.0 109.303 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -56.39 -27.65 56.93 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.085 . . . . 0.0 110.295 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.4 OUTLIER -73.5 -21.02 60.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 109.276 -179.994 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -81.39 -27.14 34.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.575 1.172 . . . . 0.0 109.629 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.4 t70 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.287 -179.996 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.643 ' O ' HD11 ' A' ' 21' ' ' ILE . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -100.9 -11.66 19.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.303 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 4.2 t-20 -122.4 36.75 4.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.28 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.823 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -109.1 -30.69 2.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 109.233 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.795 ' H ' HD12 ' A' ' 21' ' ' ILE . 28.0 p90 -54.03 -44.5 71.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 111.025 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.566 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.1 OUTLIER -69.5 -7.45 38.21 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 110.309 179.959 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.1 OUTLIER -87.2 -64.25 1.18 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.823 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.82 -49.98 6.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.37 -26.63 20.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 110.307 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.448 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.7 OUTLIER -80.96 -21.14 40.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.315 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 28' ' ' HIS . . . . . 0.4 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -86.44 -19.81 29.08 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.461 1.1 . . . . 0.0 109.592 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.448 1.092 . . . . 0.0 109.322 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.499 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -83.16 -12.81 56.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.315 179.997 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 65.5 t30 -102.03 24.64 9.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 1.052 HD12 ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -88.03 -49.21 14.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.299 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 1.052 ' N ' HD12 ' A' ' 21' ' ' ILE . 7.8 p90 -45.95 -40.5 10.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 1.1 . . . . 0.0 110.972 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.503 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.6 OUTLIER -73.64 -26.67 60.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.15 . . . . 0.0 110.249 -179.958 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' ILE . 1.1 ttpm? -67.24 -66.71 0.52 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 109.318 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.926 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.4 mp -46.92 -49.58 6.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 109.265 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.2 mtp180 -55.23 -27.33 45.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 0.0 110.338 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.445 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.6 OUTLIER -74.22 -19.24 60.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.282 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -99.95 -3.43 32.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.127 . . . . 0.0 109.616 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.1 t70 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.326 179.97 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.617 ' O ' HD11 ' A' ' 21' ' ' ILE . 28.2 mttt . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -101.31 -12.06 18.95 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 110.26 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 50.7 t30 -122.15 36.6 4.59 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 0.0 109.344 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.838 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -108.96 -30.09 2.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.558 1.161 . . . . 0.0 109.29 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.786 ' H ' HD12 ' A' ' 21' ' ' ILE . 29.4 p90 -52.26 -43.38 64.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 111.04 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.543 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -70.76 -11.45 60.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 110.251 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.447 ' O ' ' N ' ' A' ' 27' ' ' ASP . 4.3 tttt -82.8 -63.98 1.26 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.567 1.167 . . . . 0.0 109.309 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.838 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.1 mp -46.82 -50.47 5.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.157 . . . . 0.0 109.267 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -54.15 -26.89 30.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.533 1.146 . . . . 0.0 110.312 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' LYS . 1.2 t0 -74.97 -18.66 60.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 109.271 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -82.13 -40.1 22.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.612 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.639 ' O ' HD11 ' A' ' 21' ' ' ILE . 3.5 mtmt . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -100.79 -11.63 19.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 110.304 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 39.7 t30 -122.5 36.76 4.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.825 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -109.2 -30.43 2.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.114 . . . . 0.0 109.341 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.797 ' H ' HD12 ' A' ' 21' ' ' ILE . 33.7 p90 -53.91 -44.42 70.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.132 . . . . 0.0 111.022 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.556 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.1 OUTLIER -69.84 -6.9 35.64 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 0.0 110.274 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.45 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -87.85 -64.29 1.17 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.113 . . . . 0.0 109.28 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.825 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.8 -49.99 6.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 109.29 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -54.33 -27.03 33.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 110.288 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.45 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER -77.16 -17.47 58.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.271 -179.926 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -86.97 -25.33 24.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.565 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.13 . . . . 0.0 109.292 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.592 ' O ' HD11 ' A' ' 21' ' ' ILE . 18.2 mttt . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.431 ' HB3' ' NH1' ' A' ' 19' ' ' ARG . 1.9 mtm105 -114.88 -16.67 11.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 110.276 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 18.1 t-20 -109.68 27.95 9.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.34 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.91 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -108.11 -29.7 2.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.108 . . . . 0.0 109.306 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.77 ' H ' HD12 ' A' ' 21' ' ' ILE . 15.4 p90 -47.57 -41.23 21.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 110.959 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.516 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -73.34 -22.05 60.4 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.563 1.165 . . . . 0.0 110.313 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' ILE . 1.0 OUTLIER -72.11 -65.7 0.74 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 179.978 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.91 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.76 -49.97 6.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.335 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -54.5 -27.06 35.32 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.497 1.123 . . . . 0.0 110.296 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.441 ' N ' ' O ' ' A' ' 24' ' ' LYS . 2.0 t0 -76.93 -18.47 58.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -89.12 -42.53 11.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 109.617 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 109.353 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.569 ' O ' HD11 ' A' ' 21' ' ' ILE . 2.5 mttp . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 2.3 mtp180 -115.53 -17.52 11.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.556 1.16 . . . . 0.0 110.293 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 59.5 t30 -109.21 28.08 8.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 109.292 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.909 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -108.35 -29.73 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 109.326 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.766 ' H ' HD12 ' A' ' 21' ' ' ILE . 14.6 p90 -47.27 -41.06 18.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 111.04 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.52 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.7 OUTLIER -73.59 -22.56 60.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.246 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.457 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.8 OUTLIER -71.38 -65.36 0.76 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 0.0 109.314 -179.992 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.909 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.94 -49.68 6.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.305 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -53.93 -26.79 27.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 110.316 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.448 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.7 OUTLIER -77.65 -19.81 54.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.282 -179.987 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -83.94 -27.68 28.37 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.108 . . . . 0.0 109.607 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.451 ' O ' ' CG1' ' A' ' 21' ' ' ILE . 7.6 mtmt . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.427 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 1.9 mtp180 -79.7 -11.74 59.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 110.261 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 59.2 t30 -100.81 22.73 11.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 109.249 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 1.025 HD12 ' N ' ' A' ' 22' ' ' TYR . 2.6 pp -85.84 -54.1 9.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 109.326 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 1.025 ' N ' HD12 ' A' ' 21' ' ' ILE . 6.1 p90 -48.67 -37.49 18.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 111.041 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.483 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 1.7 tm0? -36.37 -30.64 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.481 1.113 . . . . 0.0 110.302 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.507 ' N ' ' O ' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -102.2 -69.22 0.79 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.556 1.16 . . . . 0.0 109.264 -179.973 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.886 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.5 mp -43.55 -64.8 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.127 . . . . 0.0 109.263 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.47 -23.8 4.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.108 . . . . 0.0 110.274 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.468 ' CB ' ' O ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER -74.63 -26.95 60.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.097 . . . . 0.0 109.29 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 28' ' ' HIS . . . . . 0.444 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -85.22 -21.82 28.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.447 1.092 . . . . 0.0 109.595 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.1 t0 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 -179.997 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.567 ' O ' HD11 ' A' ' 21' ' ' ILE . 3.6 mttt . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -115.94 -17.09 11.04 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 110.319 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 20.3 t-20 -109.57 27.92 9.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.882 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -108.28 -29.71 2.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.585 1.178 . . . . 0.0 109.335 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.776 ' H ' HD12 ' A' ' 21' ' ' ILE . 14.5 p90 -47.96 -41.56 25.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 110.957 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.519 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 27.8 tp60 -72.67 -20.68 61.2 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.116 . . . . 0.0 110.309 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.446 ' N ' ' O ' ' A' ' 21' ' ' ILE . 10.2 tttm -73.25 -64.66 0.93 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.882 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.85 -49.92 6.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -54.9 -27.1 40.44 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.296 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.437 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.5 OUTLIER -79.6 -17.71 53.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.336 179.952 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -96.02 -11.5 26.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.575 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.2 t70 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 0.0 109.309 179.983 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.964 ' O ' HD11 ' A' ' 21' ' ' ILE . 23.3 mttt . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.432 ' O ' ' CD1' ' A' ' 22' ' ' TYR . 1.4 mtp85 -108.84 -10.17 15.13 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.527 1.142 . . . . 0.0 110.329 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.447 ' CG ' ' O ' ' A' ' 20' ' ' ASN . 1.1 p30 -113.22 26.35 10.53 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.506 1.129 . . . . 0.0 109.258 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.964 HD11 ' O ' ' A' ' 18' ' ' LYS . 1.1 pp -106.71 -36.73 3.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.872 ' H ' HD12 ' A' ' 21' ' ' ILE . 14.0 p90 -52.33 -43.71 64.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 0.0 111.007 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.574 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 30.5 tt0 -64.48 -30.4 71.43 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 110.321 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.458 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -58.49 -60.8 3.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.47 1.106 . . . . 0.0 109.321 179.968 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.593 HD12 ' HA ' ' A' ' 22' ' ' TYR . 2.3 mt -42.91 -56.7 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.34 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -59.18 -30.39 68.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.505 1.128 . . . . 0.0 110.293 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.458 ' N ' ' O ' ' A' ' 24' ' ' LYS . 5.8 t0 -68.51 -26.65 65.55 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.557 1.161 . . . . 0.0 109.258 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -73.97 -41.72 61.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.627 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 109.298 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.76 ' O ' HG23 ' A' ' 21' ' ' ILE . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.506 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 4.7 mtp180 -67.23 -9.03 36.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.313 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 61.0 t30 -101.3 22.17 12.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.552 1.158 . . . . 0.0 109.311 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 1.05 HD12 ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -84.64 -50.04 15.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 1.05 ' N ' HD12 ' A' ' 21' ' ' ILE . 7.0 p90 -46.26 -39.87 10.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 111.02 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.495 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 14.9 tt0 -74.78 -25.98 59.44 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.456 1.098 . . . . 0.0 110.282 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.454 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.0 OUTLIER -68.74 -67.75 0.45 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.956 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.3 mp -47.08 -49.45 7.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 -179.943 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -53.48 -26.56 21.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.464 1.102 . . . . 0.0 110.319 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.437 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.6 OUTLIER -79.55 -20.68 46.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 109.249 -179.949 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 28' ' ' HIS . . . . . 0.4 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -83.73 -23.98 31.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 109.607 179.987 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 109.289 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.761 ' O ' HD12 ' A' ' 21' ' ' ILE . 3.2 mtmt . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.474 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -95.06 -5.65 43.89 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.445 1.091 . . . . 0.0 110.344 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 50.0 t30 -114.15 28.26 8.88 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.497 1.123 . . . . 0.0 109.309 179.936 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.931 HD13 ' N ' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -109.86 -36.79 3.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 -179.965 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.931 ' N ' HD13 ' A' ' 21' ' ' ILE . 28.8 p90 -41.39 -46.2 3.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 110.997 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.564 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 11.1 tt0 -60.37 -37.9 82.22 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 110.324 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.472 ' N ' ' O ' ' A' ' 21' ' ' ILE . 10.9 tttt -53.42 -72.37 0.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.255 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.56 HD12 ' H ' ' A' ' 25' ' ' ILE . 2.9 mp -47.19 -48.3 8.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -55.66 -27.41 49.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 110.315 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.415 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.2 OUTLIER -79.98 -19.82 46.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 0.0 109.303 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -84.71 -13.82 50.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 109.598 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.306 179.971 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.64 ' O ' HD11 ' A' ' 21' ' ' ILE . 2.2 mtpt . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -101.07 -11.94 19.23 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 110.329 179.989 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.6 t-20 -122.12 36.6 4.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.305 -179.995 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.839 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -108.87 -30.56 2.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 109.28 -179.972 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.791 ' H ' HD12 ' A' ' 21' ' ' ILE . 33.0 p90 -53.69 -44.25 69.6 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.521 1.138 . . . . 0.0 111.028 -179.997 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.557 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 1.6 tt0 -69.81 -8.47 48.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.312 179.962 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -86.24 -64.34 1.17 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 179.988 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.839 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.84 -49.91 6.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.548 1.155 . . . . 0.0 109.294 179.962 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -53.73 -26.67 24.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.31 -179.982 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.449 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.6 OUTLIER -78.12 -20.59 51.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.276 179.972 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 28' ' ' HIS . . . . . 0.406 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -89.04 -13.29 39.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 0.0 109.589 -179.954 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 109.293 179.993 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.522 ' HA ' ' CG2' ' A' ' 21' ' ' ILE . 15.9 mttt . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.342 -0.614 . . . . 0.0 109.342 . . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -102.68 -5.56 23.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 110.326 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.44 ' HA ' ' CE2' ' A' ' 22' ' ' TYR . 10.4 t-20 -118.34 29.55 7.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 179.97 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 1.043 HD13 ' N ' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -99.89 -29.11 3.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.339 179.946 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 1.043 ' N ' HD13 ' A' ' 21' ' ' ILE . 47.6 p90 -46.67 -46.21 19.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 110.989 -179.955 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.653 ' N ' ' CD1' ' A' ' 22' ' ' TYR . 0.1 OUTLIER -65.57 -21.83 66.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 110.309 -179.994 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.463 ' N ' ' O ' ' A' ' 21' ' ' ILE . 2.2 tttt -68.02 -62.26 1.49 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 109.33 179.971 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.449 HD11 HG12 ' A' ' 21' ' ' ILE . 1.9 mp -45.48 -46.76 4.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.319 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 2.3 mtp180 -63.79 -31.68 72.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 110.296 179.968 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.4 OUTLIER -72.81 -20.65 61.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.105 . . . . 0.0 109.34 179.967 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -83.72 -11.31 57.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.564 1.165 . . . . 0.0 109.6 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.512 1.133 . . . . 0.0 109.328 179.981 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.652 ' HE2' HG21 ' A' ' 21' ' ' ILE . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.499 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 3.1 mtp180 -83.11 -12.75 56.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 110.271 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 14.8 t-20 -101.97 24.43 10.03 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.575 1.172 . . . . 0.0 109.311 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 1.047 HD12 ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -87.78 -49.4 14.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.506 1.129 . . . . 0.0 109.297 179.983 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 1.047 ' N ' HD12 ' A' ' 21' ' ' ILE . 7.6 p90 -45.82 -40.46 9.79 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.534 1.146 . . . . 0.0 111.031 179.967 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.499 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 5.3 tt0 -73.71 -27.23 61.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.508 1.13 . . . . 0.0 110.296 179.99 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.1 OUTLIER -67.18 -68.02 0.41 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 -179.996 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.953 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.4 mp -46.98 -49.69 6.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 179.98 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -53.84 -26.66 25.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 110.269 -179.94 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.435 ' N ' ' O ' ' A' ' 24' ' ' LYS . 3.0 t0 -77.36 -20.43 54.79 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.556 1.16 . . . . 0.0 109.317 179.997 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 28' ' ' HIS . . . . . 0.4 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -89.63 -21.87 22.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.613 -179.999 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 109.336 179.978 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.789 ' O ' HD11 ' A' ' 21' ' ' ILE . 1.3 mttt . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 4.6 mtp180 -100.16 -11.19 20.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.325 179.991 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 9.2 t30 -117.33 32.93 5.88 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.918 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -111.6 -27.19 2.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 179.972 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.782 ' N ' HD12 ' A' ' 21' ' ' ILE . 30.2 p90 -47.46 -40.69 18.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 111.013 179.991 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.497 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 3.4 tp60 -75.22 -22.19 58.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.12 . . . . 0.0 110.287 179.993 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.0 OUTLIER -72.21 -66.73 0.61 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 109.294 -179.993 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.918 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -40.13 -55.97 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.286 179.973 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 26' ' ' ARG . . . . . 0.446 ' O ' ' N ' ' A' ' 29' ' ' ASP . 0.0 OUTLIER -40.03 -56.02 1.94 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 -179.994 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -47.66 -36.21 10.71 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.986 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 28' ' ' HIS . . . . . 0.517 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -60.47 -35.22 75.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 109.635 -179.98 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 29' ' ' ASP . . . . . 0.446 ' N ' ' O ' ' A' ' 26' ' ' ARG . 4.0 t70 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 109.261 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 CA-C-O 120.48 0.181 . . . . 0.0 110.98 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -61.96 -168.87 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 111.041 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.496 ' HA ' HD13 ' A' ' 3' ' ' ILE . 0.2 OUTLIER -123.55 147.55 27.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 0.0 109.263 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.501 ' CE2' HG22 ' A' ' 5' ' ' THR . 40.4 p-90 -106.3 -25.1 12.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 108.047 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.501 HG22 ' CE2' ' A' ' 4' ' ' TRP . 12.0 p -76.27 -135.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 110.412 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 4.5 t 173.12 111.49 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 0.0 110.01 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 169.23 49.28 0.03 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.472 1.108 . . . . 0.0 110.994 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 19.7 ptt180 -46.95 137.55 7.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 0.763 . . . . 0.0 110.294 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.1 p -116.71 -167.92 1.37 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.456 1.098 . . . . 0.0 110.424 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 84.5 p -78.18 172.73 13.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.964 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 15.1 m -65.04 -96.38 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.148 . . . . 0.0 110.013 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 70.67 7.45 6.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 110.02 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.607 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 27.9 p90 -119.31 -46.16 2.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.09 . . . . 0.0 110.986 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.607 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 4.1 mtp180 -99.08 -28.03 13.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.132 . . . . 0.0 110.313 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' HIS . . . . . 0.445 ' O ' ' C ' ' A' ' 16' ' ' ASP . 10.3 m170 -61.5 -78.79 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.613 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.445 ' C ' ' O ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -36.94 133.27 0.62 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.489 1.118 . . . . 0.0 109.335 179.957 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -85.86 -27.59 24.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.294 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.627 ' O ' HD11 ' A' ' 21' ' ' ILE . 13.0 mtmt -81.05 4.36 20.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.288 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -101.21 -12.01 19.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.149 . . . . 0.0 110.288 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 27.2 m120 -122.15 36.62 4.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 109.254 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.827 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -108.92 -30.35 2.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.141 . . . . 0.0 109.322 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.794 ' H ' HD12 ' A' ' 21' ' ' ILE . 30.8 p90 -54.15 -44.5 71.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.15 . . . . 0.0 110.951 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.563 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.6 OUTLIER -69.24 -8.25 44.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 110.334 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 27' ' ' ASP . 1.1 ttpt -86.29 -64.37 1.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.827 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.85 -49.96 6.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.122 . . . . 0.0 109.314 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.9 mtp180 -54.33 -26.9 32.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.282 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.448 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER -76.23 -20.5 57.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.284 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -85.67 -19.7 30.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 109.583 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -77.28 -28.1 53.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.29 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 57.5 mt -56.48 -19.08 13.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.566 1.166 . . . . 0.0 109.303 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -106.59 15.28 25.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.445 ' O ' ' N ' ' A' ' 35' ' ' LYS . 0.3 OUTLIER -105.32 -15.16 15.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.528 1.142 . . . . 0.0 109.314 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.6 mttt -44.66 -31.01 1.03 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.309 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 9.2 mtp180 -88.62 -34.23 17.36 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.338 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 32' ' ' ASP . 0.5 OUTLIER -64.38 175.62 1.29 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.334 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 87.2 m -52.53 163.81 0.4 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.433 1.083 . . . . 0.0 110.378 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' VAL . . . . . 0.713 HG22 ' H ' ' A' ' 38' ' ' THR . 3.8 p -68.12 -178.7 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.143 . . . . 0.0 109.275 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' THR . . . . . 0.713 ' H ' HG22 ' A' ' 37' ' ' VAL . 1.6 m -49.8 154.58 1.02 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 110.375 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.7 157.09 5.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.133 . . . . 0.0 109.313 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.4 mt 43.53 91.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.32 178.28 2.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.15 . . . . 0.0 109.267 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -170.68 135.18 1.11 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 -179.913 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -163.12 -88.86 0.07 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.541 1.151 . . . . 0.0 110.996 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -146.09 134.28 21.66 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.43 0.723 . . . . 0.0 110.234 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.2 ttt . . . . . 0 N--CA 1.453 -0.284 0 CA-C-O 120.52 0.2 . . . . 0.0 110.975 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 35.9 t80 -177.48 142.74 0.34 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.098 . . . . 0.0 110.996 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.42 HD12 ' OG1' ' A' ' 5' ' ' THR . 2.1 tp -40.21 112.39 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 55.7 p-90 -107.37 -23.99 12.01 Favored 'General case' 0 C--N 1.326 -0.448 0 N-CA-C 107.97 -1.122 . . . . 0.0 107.97 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.42 ' OG1' HD12 ' A' ' 3' ' ' ILE . 2.3 p -69.69 -102.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 0.0 110.395 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 178.73 82.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.944 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 98.39 -73.06 0.58 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.524 1.14 . . . . 0.0 111.016 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.2 mpt_? -75.95 149.67 37.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.431 0.724 . . . . 0.0 110.306 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -116.71 -167.97 1.38 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 110.394 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 2.0 m -79.65 144.17 34.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 0.0 110.006 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -85.09 -4.87 59.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 109.999 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 3.0 m -88.3 42.11 1.05 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.523 1.139 . . . . 0.0 109.971 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.608 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 19.9 p90 -116.43 -46.19 2.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.997 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.608 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -98.82 -28.76 13.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 110.343 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 15' ' ' HIS . . . . . 0.412 ' O ' ' C ' ' A' ' 16' ' ' ASP . 20.1 m170 -59.75 -75.53 0.06 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 109.592 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.412 ' C ' ' O ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -38.88 142.06 0.24 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.307 -179.944 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 13.5 mt-10 -85.21 -95.67 0.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.298 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.614 ' HE2' HG21 ' A' ' 21' ' ' ILE . 0.2 OUTLIER -85.27 8.4 18.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 -179.99 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.502 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 2.5 mtp180 -82.87 -12.74 57.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 110.317 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 24.2 t-20 -101.89 24.44 9.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.102 . . . . 0.0 109.304 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 1.063 HD12 ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -87.73 -49.33 14.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.326 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 1.063 ' N ' HD12 ' A' ' 21' ' ' ILE . 7.6 p90 -46.01 -40.44 10.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 110.987 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.505 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 3.6 tp-100 -73.74 -26.65 60.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 110.316 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.0 OUTLIER -67.82 -68.05 0.41 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.59 1.181 . . . . 0.0 109.293 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.936 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.4 mp -47.1 -49.46 7.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.456 1.098 . . . . 0.0 109.289 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 2.4 mtp180 -53.42 -26.49 20.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 110.337 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.431 ' N ' ' O ' ' A' ' 24' ' ' LYS . 1.4 t0 -80.51 -20.83 42.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.476 1.11 . . . . 0.0 109.248 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.416 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -74.49 -42.23 59.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 109.597 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 32.8 t70 -48.7 -66.7 0.36 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.334 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.423 ' O ' ' C ' ' A' ' 31' ' ' LEU . 3.6 mt -65.65 -15.02 62.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.124 . . . . 0.0 109.299 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.423 ' C ' ' O ' ' A' ' 30' ' ' LEU . 0.2 OUTLIER 38.77 88.68 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.469 1.106 . . . . 0.0 109.329 -179.974 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -82.98 -17.24 44.14 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.523 1.139 . . . . 0.0 109.28 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -43.43 -31.61 0.72 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 109.331 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.447 ' O ' ' N ' ' A' ' 36' ' ' THR . 10.1 mtp180 -111.38 -23.82 10.56 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.536 1.147 . . . . 0.0 110.252 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.415 ' HG3' ' N ' ' A' ' 36' ' ' THR . 10.2 tptp 49.5 -94.25 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 1.109 . . . . 0.0 109.282 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.447 ' N ' ' O ' ' A' ' 34' ' ' ARG . 39.3 m -50.07 161.44 0.27 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.404 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 37' ' ' VAL . . . . . 0.536 HG22 ' N ' ' A' ' 38' ' ' THR . 7.3 p -112.83 168.39 5.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 109.288 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 38' ' ' THR . . . . . 0.536 ' N ' HG22 ' A' ' 37' ' ' VAL . 0.6 OUTLIER -77.72 -172.35 2.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 110.392 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.7 170.43 6.65 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.536 1.147 . . . . 0.0 109.308 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.5 mt -122.69 58.12 1.08 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.419 1.074 . . . . 0.0 109.265 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 3.7 mttt -53.65 175.68 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 109.276 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -62.72 179.47 0.35 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -136.66 -92.21 0.32 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.467 1.104 . . . . 0.0 111.051 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -179.37 132.0 0.11 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 0.758 . . . . 0.0 110.299 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 10.8 m-20 . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.284 -179.946 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 29.7 mtt . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.528 0.204 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 25.8 t80 -172.33 143.0 1.39 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 111.029 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.519 HG23 HG22 ' A' ' 5' ' ' THR . 1.1 mm -124.45 140.72 46.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 109.333 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 67.7 p-90 -108.95 -29.37 8.63 Favored 'General case' 0 C--N 1.324 -0.511 0 N-CA-C 107.955 -1.128 . . . . 0.0 107.955 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.519 HG22 HG23 ' A' ' 3' ' ' ILE . 2.0 t -49.74 -50.62 43.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.101 . . . . 0.0 110.4 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.488 ' N ' ' CG2' ' A' ' 5' ' ' THR . 0.4 OUTLIER -120.53 80.2 1.59 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 0.0 109.962 -179.923 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -38.09 -75.42 0.09 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.545 1.153 . . . . 0.0 110.991 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 6.2 mtt180 -74.55 135.37 42.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 0.799 . . . . 0.0 110.32 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.592 HG22 ' H ' ' A' ' 10' ' ' SER . 2.2 m -83.31 -158.06 0.27 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.157 . . . . 0.0 110.383 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' SER . . . . . 0.592 ' H ' HG22 ' A' ' 9' ' ' THR . 85.6 p -84.27 -171.23 3.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 110.0 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 33.8 m -60.65 -96.24 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.525 1.141 . . . . 0.0 109.981 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 70.73 7.04 6.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.973 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.599 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 27.4 p90 -118.54 -46.11 2.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 110.992 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.599 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.4 OUTLIER -97.66 -26.87 14.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.32 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 15' ' ' HIS . . . . . 0.416 ' O ' ' C ' ' A' ' 16' ' ' ASP . 14.0 m170 -51.98 -64.32 0.85 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 109.591 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.465 ' CB ' ' HB2' ' A' ' 19' ' ' ARG . 0.0 OUTLIER -38.8 136.47 0.74 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 109.3 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.5 ' O ' ' ND2' ' A' ' 20' ' ' ASN . 0.7 OUTLIER -86.96 -82.98 0.2 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 110.308 -179.997 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.86 ' O ' HD11 ' A' ' 21' ' ' ILE . 0.5 OUTLIER -85.55 11.94 9.63 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.507 1.129 . . . . 0.0 109.311 179.976 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.465 ' HB2' ' CB ' ' A' ' 16' ' ' ASP . 1.2 mtm-85 -104.1 -10.54 17.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.152 . . . . 0.0 110.267 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.5 ' ND2' ' O ' ' A' ' 17' ' ' GLU . 1.4 p30 -114.73 25.12 11.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 109.334 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.892 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -106.04 -27.91 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 109.324 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.776 ' N ' HD12 ' A' ' 21' ' ' ILE . 24.4 p90 -50.68 -42.31 56.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.948 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.525 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 5.9 tt0 -71.89 -16.4 62.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 110.332 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 27' ' ' ASP . 1.7 tptt -78.33 -66.94 0.79 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 109.297 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.892 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.86 -49.88 6.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.49 -26.63 21.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.304 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.643 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.8 OUTLIER -77.57 -20.67 53.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 109.304 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.42 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -103.77 -0.23 29.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 0.0 109.605 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.417 ' O ' ' N ' ' A' ' 32' ' ' ASP . 0.4 OUTLIER -99.87 -30.74 11.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 179.959 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.643 HD12 ' HA ' ' A' ' 27' ' ' ASP . 4.6 mt -55.91 -20.24 15.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 109.341 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -94.98 16.27 16.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 0.0 109.282 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.417 ' N ' ' O ' ' A' ' 29' ' ' ASP . 0.3 OUTLIER -51.48 -22.31 3.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 109.334 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -49.24 -32.85 11.41 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.297 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.439 ' O ' ' N ' ' A' ' 36' ' ' THR . 8.4 mtp180 -106.24 -25.22 12.07 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.502 1.127 . . . . 0.0 110.313 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.533 ' O ' HG22 ' A' ' 36' ' ' THR . 33.5 tptt 54.35 -90.45 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 0.0 109.311 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.533 HG22 ' O ' ' A' ' 35' ' ' LYS . 5.1 t 44.95 -169.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.524 1.14 . . . . 0.0 110.38 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 37' ' ' VAL . . . . . 0.716 HG22 ' H ' ' A' ' 38' ' ' THR . 1.8 p -129.41 -170.48 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.556 1.16 . . . . 0.0 109.322 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 38' ' ' THR . . . . . 0.716 ' H ' HG22 ' A' ' 37' ' ' VAL . 1.6 m -46.8 165.72 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 110.39 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.72 162.83 7.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 109.269 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 6.8 mt -93.88 64.91 3.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 109.333 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.67 174.71 0.22 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 109.325 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -48.7 166.6 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.326 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -162.17 -58.41 0.02 OUTLIER Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.484 1.115 . . . . 0.0 110.978 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 25.5 tt0 -163.79 -59.28 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 0.775 . . . . 0.0 110.287 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.469 1.106 . . . . 0.0 109.319 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 CA-C-O 120.48 0.181 . . . . 0.0 111.05 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 25.3 t80 -174.07 149.16 1.43 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.476 1.11 . . . . 0.0 111.036 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.511 HD12 ' HA ' ' A' ' 3' ' ' ILE . 6.6 tp -120.45 136.22 58.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.145 . . . . 0.0 109.301 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 37.1 p-90 -107.47 -25.45 11.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 107.982 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.616 HG23 ' N ' ' A' ' 6' ' ' SER . 9.4 t -78.59 -136.53 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.118 . . . . 0.0 110.438 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.616 ' N ' HG23 ' A' ' 5' ' ' THR . 1.6 t 40.8 88.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 0.0 109.998 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -43.5 -86.35 0.01 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.516 1.135 . . . . 0.0 110.967 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.5 ptp85 -52.62 145.56 11.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 0.752 . . . . 0.0 110.303 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.59 HG22 ' H ' ' A' ' 10' ' ' SER . 2.1 m -83.7 -158.04 0.29 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.453 1.095 . . . . 0.0 110.455 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' SER . . . . . 0.59 ' H ' HG22 ' A' ' 9' ' ' THR . 2.6 p -84.33 146.49 27.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 110.012 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 35.6 m -84.92 -96.29 0.07 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.52 1.137 . . . . 0.0 109.98 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 70.67 6.96 6.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.044 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.603 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 27.4 p90 -118.34 -46.04 2.61 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 111.009 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.603 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.1 OUTLIER -97.56 -27.31 14.47 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.525 1.141 . . . . 0.0 110.316 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 1.1 m170 -50.35 -26.62 5.1 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.495 1.122 . . . . 0.0 109.64 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.402 ' CB ' ' HB2' ' A' ' 19' ' ' ARG . 0.0 OUTLIER -95.51 141.87 28.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.296 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -85.17 -94.85 0.07 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 110.338 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 1.5 mttp -85.09 7.98 19.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.329 179.951 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.505 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 6.6 mtm180 -83.31 -12.93 56.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.282 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 50.1 t30 -101.97 24.68 9.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 109.278 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 1.031 HD12 ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -88.14 -49.46 14.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 109.315 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 1.031 ' N ' HD12 ' A' ' 21' ' ' ILE . 7.8 p90 -45.6 -40.47 8.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 111.001 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.506 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -73.58 -28.11 61.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.135 . . . . 0.0 110.287 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 21' ' ' ILE . 1.1 tttt -66.13 -67.77 0.42 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.273 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.948 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.4 mp -47.08 -49.54 7.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 0.0 109.323 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -53.25 -26.24 17.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 110.305 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.426 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.4 OUTLIER -79.04 -22.03 45.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.243 -179.965 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.404 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.2 OUTLIER -87.42 -21.19 25.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 109.565 -179.942 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -65.59 -27.65 68.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 17.6 mt -64.01 -26.33 68.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 109.279 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.37 66.97 1.39 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.459 1.099 . . . . 0.0 109.318 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.461 ' CB ' ' HB2' ' A' ' 35' ' ' LYS . 0.0 OUTLIER -40.24 136.16 1.28 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.547 1.154 . . . . 0.0 109.321 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 4.6 mttt -65.58 -37.38 86.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.107 . . . . 0.0 109.311 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.445 ' O ' ' N ' ' A' ' 36' ' ' THR . 14.1 mtp180 -130.77 -69.26 0.65 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.135 . . . . 0.0 110.294 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.461 ' HB2' ' CB ' ' A' ' 32' ' ' ASP . 0.3 OUTLIER 43.6 -97.38 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.268 179.942 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.682 HG23 ' N ' ' A' ' 37' ' ' VAL . 0.5 OUTLIER -174.41 -176.74 1.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 110.396 -179.964 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 37' ' ' VAL . . . . . 0.711 HG22 ' H ' ' A' ' 38' ' ' THR . 3.3 p -132.37 -177.6 2.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 0.0 109.301 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 38' ' ' THR . . . . . 0.711 ' H ' HG22 ' A' ' 37' ' ' VAL . 1.7 m -45.34 170.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 110.396 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.76 156.55 5.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.297 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.2 mt 40.68 65.4 0.79 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 5.2 pttp -51.92 178.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -57.72 113.38 1.81 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.284 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 43' ' ' GLY . . . . . 0.403 ' O ' ' N ' ' A' ' 45' ' ' ASP . . . 49.6 71.23 0.64 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.526 1.141 . . . . 0.0 111.029 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 18.4 tt0 -47.41 96.17 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 0.769 . . . . 0.0 110.267 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 45' ' ' ASP . . . . . 0.403 ' N ' ' O ' ' A' ' 43' ' ' GLY . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.14 . . . . 0.0 109.322 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.406 ' O ' ' C ' ' A' ' 2' ' ' PHE . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.478 0.18 . . . . 0.0 111.003 . . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 2' ' ' PHE . . . . . 0.406 ' C ' ' O ' ' A' ' 1' ' ' MET . 5.7 t80 -37.11 138.63 0.27 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 111.021 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 7.6 tp -83.24 120.16 33.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 109.335 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 68.5 p-90 -111.74 -37.34 5.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 108.032 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.455 ' OG1' ' N ' ' A' ' 6' ' ' SER . 70.8 p -51.78 -102.19 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.511 1.132 . . . . 0.0 110.411 179.942 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.455 ' N ' ' OG1' ' A' ' 5' ' ' THR . 0.4 OUTLIER -164.53 95.69 0.74 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 110.019 179.991 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -137.0 93.78 0.22 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.549 1.155 . . . . 0.0 110.992 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 10.8 ptp180 -48.68 150.94 1.27 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 0.752 . . . . 0.0 110.282 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.4 p -107.23 -167.67 1.3 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.109 . . . . 0.0 110.422 179.935 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 13.2 p -85.0 155.1 21.71 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.14 . . . . 0.0 110.013 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 37.4 m -84.41 -96.47 0.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 109.998 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 70.45 7.39 6.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 109.99 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.604 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 25.0 p90 -118.36 -46.07 2.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 110.996 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.604 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.2 OUTLIER -97.9 -29.52 13.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 110.281 -179.978 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -51.34 -25.13 5.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.586 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -91.45 134.01 34.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.45 1.094 . . . . 0.0 109.325 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 9.1 mm-40 -85.38 -90.43 0.1 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.12 . . . . 0.0 110.354 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.759 ' O ' HD11 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -85.74 11.94 9.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.299 179.957 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -98.14 -11.86 22.38 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 0.0 110.314 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 7.2 t-20 -123.35 38.86 4.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.824 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -111.9 -32.0 2.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.497 1.123 . . . . 0.0 109.328 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.819 ' H ' HD12 ' A' ' 21' ' ' ILE . 25.3 p90 -53.6 -44.25 69.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 110.976 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.565 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 1.1 tt0 -68.95 -10.23 56.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 110.337 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.2 OUTLIER -83.92 -64.34 1.18 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.108 . . . . 0.0 109.289 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.824 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.89 -49.91 6.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 109.328 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.73 -26.66 24.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.098 . . . . 0.0 110.306 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.449 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.4 OUTLIER -76.02 -20.84 57.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 179.954 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -84.39 -27.21 27.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.476 1.11 . . . . 0.0 109.582 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -70.38 -26.42 63.7 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 109.331 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 62.5 mt -56.17 -32.77 64.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.527 1.142 . . . . 0.0 109.33 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -90.86 14.73 12.88 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 109.296 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.414 ' O ' ' N ' ' A' ' 35' ' ' LYS . 0.2 OUTLIER -110.76 -20.19 12.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.344 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 3.8 mttt -45.57 -31.04 1.66 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 109.266 -179.947 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 15.6 mtp180 -87.02 -35.92 18.51 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.435 1.084 . . . . 0.0 110.313 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.414 ' N ' ' O ' ' A' ' 32' ' ' ASP . 0.0 OUTLIER -66.45 174.69 2.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.146 . . . . 0.0 109.297 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.745 ' O ' HG12 ' A' ' 37' ' ' VAL . 0.5 OUTLIER -179.6 -175.69 0.34 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 110.405 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 37' ' ' VAL . . . . . 0.745 HG12 ' O ' ' A' ' 36' ' ' THR . 6.1 p 50.65 178.54 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.563 1.164 . . . . 0.0 109.336 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 38' ' ' THR . . . . . 0.703 ' H ' HG22 ' A' ' 37' ' ' VAL . 1.3 m 38.04 -160.15 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.421 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.472 ' H ' HG22 ' A' ' 38' ' ' THR . . . -170.7 168.93 7.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.357 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 14.3 mt -70.09 62.81 0.22 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.499 1.125 . . . . 0.0 109.269 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 39' ' ' ALA . 0.0 OUTLIER -75.82 173.94 10.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 0.0 109.309 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . 55.07 103.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -109.54 -60.64 0.52 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.49 1.119 . . . . 0.0 110.956 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 8.4 mt-10 64.28 114.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 0.755 . . . . 0.0 110.292 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.341 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.1 mmt . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.49 0.186 . . . . 0.0 110.989 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 20.3 t80 -177.0 143.61 0.41 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 110.991 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.486 HD13 ' HA ' ' A' ' 3' ' ' ILE . 1.0 OUTLIER -123.19 140.22 47.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 109.291 179.988 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 68.9 p-90 -110.82 -33.5 6.51 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 108.017 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.407 HG23 ' H ' ' A' ' 5' ' ' THR . 65.6 p -50.2 -53.05 30.68 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 110.444 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.5 m 173.03 115.06 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.13 . . . . 0.0 110.021 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -158.55 -43.81 0.02 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.512 1.132 . . . . 0.0 110.963 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -60.13 151.32 27.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 0.749 . . . . 0.0 110.319 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.5 p -107.05 -167.73 1.31 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.107 . . . . 0.0 110.411 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 27.5 p -40.75 157.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 110.004 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 37.1 m -57.89 -96.94 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.112 . . . . 0.0 110.0 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 71.3 6.68 5.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.982 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.593 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 27.7 p90 -118.12 -45.96 2.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 111.012 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.593 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.5 OUTLIER -96.81 -32.08 12.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 110.31 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -46.74 -25.63 0.78 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.577 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.402 ' CG ' ' HG3' ' A' ' 19' ' ' ARG . 0.0 OUTLIER -89.69 133.57 34.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -85.67 -27.26 25.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 110.309 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.639 ' O ' HD11 ' A' ' 21' ' ' ILE . 10.0 mttt -81.25 4.61 19.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.402 ' HG3' ' CG ' ' A' ' 16' ' ' ASP . 0.2 OUTLIER -100.95 -11.77 19.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 110.343 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.444 ' O ' ' ND2' ' A' ' 20' ' ' ASN . 6.9 p-10 -122.36 36.67 4.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 0.0 109.305 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.827 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -108.99 -30.46 2.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.344 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.786 ' H ' HD12 ' A' ' 21' ' ' ILE . 30.5 p90 -54.16 -44.42 71.44 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.102 . . . . 0.0 111.003 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.557 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 7.7 tt0 -69.39 -8.5 47.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 110.289 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -85.94 -64.33 1.17 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.827 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.88 -49.86 6.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -53.27 -26.58 18.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.534 1.146 . . . . 0.0 110.321 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.448 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER -80.63 -21.16 41.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 0.0 109.331 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.402 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -87.12 -17.31 33.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 109.624 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -72.14 -27.22 62.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 21.1 mt -59.02 -16.82 20.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.538 1.149 . . . . 0.0 109.348 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -79.94 68.34 6.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.459 ' CB ' ' HB2' ' A' ' 35' ' ' LYS . 0.0 OUTLIER -100.71 136.4 40.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 109.261 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 7.2 mttt -66.67 -37.75 85.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 0.0 109.32 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.439 ' O ' ' N ' ' A' ' 36' ' ' THR . 24.4 mtp180 -128.32 -69.05 0.74 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 110.347 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.459 ' HB2' ' CB ' ' A' ' 32' ' ' ASP . 6.8 tptt 41.97 -98.28 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.5 1.125 . . . . 0.0 109.309 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.734 HG23 ' N ' ' A' ' 37' ' ' VAL . 0.6 OUTLIER -171.83 -167.37 0.49 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.108 . . . . 0.0 110.374 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 37' ' ' VAL . . . . . 0.76 HG13 ' N ' ' A' ' 38' ' ' THR . 1.4 p -133.24 -152.62 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 0.0 109.295 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 38' ' ' THR . . . . . 0.76 ' N ' HG13 ' A' ' 37' ' ' VAL . 9.0 t 45.19 -170.26 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.495 1.122 . . . . 0.0 110.377 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.68 156.58 5.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.103 . . . . 0.0 109.295 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.8 mt -127.49 78.68 1.84 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.294 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -51.87 178.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.249 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -170.65 162.3 7.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.299 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -164.11 -88.55 0.07 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.498 1.124 . . . . 0.0 110.954 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER 63.51 144.43 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 0.754 . . . . 0.0 110.27 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 109.344 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 16.2 mtt . . . . . 0 N--CA 1.452 -0.339 0 CA-C-O 120.447 0.165 . . . . 0.0 111.001 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -179.35 165.14 1.4 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 110.978 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.532 HD13 ' HA ' ' A' ' 3' ' ' ILE . 1.1 mm -124.09 140.43 47.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.488 1.118 . . . . 0.0 109.256 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 66.1 p-90 -108.33 -21.72 12.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 108.015 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.414 ' OG1' HG23 ' A' ' 3' ' ' ILE . 76.7 p -63.44 -131.51 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.14 . . . . 0.0 110.388 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -172.63 103.71 0.15 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.436 1.085 . . . . 0.0 110.001 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -159.37 -55.13 0.01 OUTLIER Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.457 1.098 . . . . 0.0 111.019 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 11.5 ptt85 -52.18 151.87 3.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 0.769 . . . . 0.0 110.31 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.5 p -107.22 -167.75 1.31 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 110.42 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' SER . . . . . 0.58 ' O ' ' CD1' ' A' ' 13' ' ' TYR . 49.9 p -41.82 162.31 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.542 1.151 . . . . 0.0 109.981 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 81.9 p -86.15 -39.37 16.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.138 . . . . 0.0 110.068 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 37.2 m -76.42 52.22 0.76 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.969 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.584 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 11.4 p90 -124.11 -43.75 2.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.168 . . . . 0.0 111.036 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.584 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.1 OUTLIER -100.4 -32.79 10.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 110.292 179.999 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER -44.22 -26.98 0.36 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.637 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.42 ' OD2' ' N ' ' A' ' 16' ' ' ASP . 0.0 OUTLIER -90.52 133.99 34.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.293 -179.999 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 5.1 mt-10 -85.44 -90.91 0.1 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.59 1.181 . . . . 0.0 110.266 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.781 ' O ' HD11 ' A' ' 21' ' ' ILE . 13.8 mttt -85.83 12.43 9.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 109.297 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 5.4 mtp180 -97.94 -11.77 22.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 0.0 110.258 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 18.2 t30 -123.62 39.04 4.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.282 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.847 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -112.15 -31.98 2.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.566 1.166 . . . . 0.0 109.273 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.817 ' H ' HD12 ' A' ' 21' ' ' ILE . 26.7 p90 -51.79 -42.49 62.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 110.963 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.538 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 2.3 tt0 -75.03 -1.72 24.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -94.97 -63.91 1.12 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 109.3 -179.964 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.847 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -44.42 -59.69 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.31 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -52.84 -26.5 14.79 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.107 . . . . 0.0 110.337 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.6 OUTLIER -77.0 -24.01 52.22 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.644 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -67.8 -33.79 75.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.584 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 20.3 t70 -62.11 -73.47 0.1 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.494 1.121 . . . . 0.0 109.277 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.43 ' O ' ' C ' ' A' ' 31' ' ' LEU . 5.6 mt -58.94 -18.5 34.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.644 HD12 ' O ' ' A' ' 28' ' ' HIS . 0.2 OUTLIER 38.18 81.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 179.974 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.414 ' O ' ' O ' ' A' ' 34' ' ' ARG . 0.3 OUTLIER -111.17 -16.97 13.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.552 1.158 . . . . 0.0 109.296 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.7 mttt -44.51 -32.3 1.37 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.414 ' O ' ' O ' ' A' ' 32' ' ' ASP . 0.2 OUTLIER -98.19 -171.0 2.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 110.278 -179.971 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.472 ' HG3' ' N ' ' A' ' 36' ' ' THR . 7.7 tptm 70.14 163.01 0.24 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.539 1.149 . . . . 0.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.732 HG23 ' N ' ' A' ' 37' ' ' VAL . 0.6 OUTLIER -171.74 -167.27 0.49 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.548 1.155 . . . . 0.0 110.362 -179.975 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 37' ' ' VAL . . . . . 0.732 ' N ' HG23 ' A' ' 36' ' ' THR . 7.2 p -113.26 168.4 5.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.145 . . . . 0.0 109.291 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 38' ' ' THR . . . . . 0.53 ' N ' HG22 ' A' ' 37' ' ' VAL . 1.6 m -47.83 175.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 110.414 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.67 157.12 5.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.31 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.4 mt 40.78 71.51 0.19 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.32 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.8 176.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.127 . . . . 0.0 109.312 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -62.91 139.12 58.71 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -136.5 -107.06 0.84 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.552 1.157 . . . . 0.0 110.987 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER 57.47 83.94 0.1 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.499 0.764 . . . . 0.0 110.308 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 0.0 109.291 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 CA-C-O 120.492 0.187 . . . . 0.0 111.015 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 34.5 t80 -120.02 141.05 50.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 111.017 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.715 HD12 HG22 ' A' ' 5' ' ' THR . 0.2 OUTLIER -178.47 147.6 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.325 179.971 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 15.5 p-90 -105.56 -28.21 10.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 108.005 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.715 HG22 HD12 ' A' ' 3' ' ' ILE . 9.1 t -85.54 -137.92 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 110.359 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.632 ' N ' HG23 ' A' ' 5' ' ' THR . 96.4 p -179.71 73.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 109.958 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 72.01 -64.51 1.25 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.494 1.121 . . . . 0.0 111.034 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -118.29 149.05 41.81 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.519 0.776 . . . . 0.0 110.275 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.59 HG22 ' H ' ' A' ' 10' ' ' SER . 2.2 m -83.45 -157.95 0.27 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 0.0 110.378 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' SER . . . . . 0.59 ' H ' HG22 ' A' ' 9' ' ' THR . 33.9 m -83.85 162.63 20.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 110.03 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -85.09 -4.76 59.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 0.0 110.006 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 2.9 m -88.38 41.9 1.04 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.978 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.598 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 20.2 p90 -116.12 -45.77 2.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 110.975 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.598 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -98.66 -27.56 13.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 110.272 -179.996 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 15' ' ' HIS . . . . . 0.412 ' O ' ' C ' ' A' ' 16' ' ' ASP . 1.8 m170 -49.01 -43.53 40.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.158 . . . . 0.0 109.639 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.464 ' CB ' ' HB2' ' A' ' 19' ' ' ARG . 0.0 OUTLIER -39.35 135.73 1.01 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.107 . . . . 0.0 109.293 179.981 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.421 ' O ' ' OD1' ' A' ' 20' ' ' ASN . 1.3 mp0 -85.98 -83.32 0.18 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.318 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.849 ' O ' HD11 ' A' ' 21' ' ' ILE . 4.1 mttt -81.62 5.89 16.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.283 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.464 ' HB2' ' CB ' ' A' ' 16' ' ' ASP . 0.4 OUTLIER -100.88 -11.26 19.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.292 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.437 ' OD1' ' C ' ' A' ' 20' ' ' ASN . 20.8 p-10 -119.79 35.39 4.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.862 HD12 ' H ' ' A' ' 22' ' ' TYR . 1.1 pp -107.09 -37.75 3.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 0.0 109.297 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.862 ' H ' HD12 ' A' ' 21' ' ' ILE . 6.9 p90 -49.03 -45.36 42.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.544 1.152 . . . . 0.0 111.051 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.63 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -39.9 -28.73 0.05 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 0.0 110.318 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.456 ' O ' ' N ' ' A' ' 27' ' ' ASP . 12.6 tptt -81.68 -69.4 0.62 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.456 1.097 . . . . 0.0 109.276 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 25' ' ' ILE . . . . . . . . . . . . . 1.7 mp -46.36 -49.57 5.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.319 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -55.82 -28.48 56.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.567 1.167 . . . . 0.0 110.308 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.456 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.5 OUTLIER -74.69 -24.67 58.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 109.357 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.642 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -66.98 -31.44 72.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.631 179.957 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 4.2 t70 -62.5 -73.98 0.1 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.409 ' O ' ' C ' ' A' ' 31' ' ' LEU . 2.6 mt -58.94 -18.21 31.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 109.274 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.642 HD12 ' O ' ' A' ' 28' ' ' HIS . 0.2 OUTLIER 38.49 82.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 109.31 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.415 ' C ' ' N ' ' A' ' 34' ' ' ARG . 0.5 OUTLIER -109.77 -19.92 12.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 32' ' ' ASP . 0.0 OUTLIER -40.29 -30.75 0.11 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 109.276 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.415 ' N ' ' C ' ' A' ' 32' ' ' ASP . 9.5 mtp85 -109.38 -25.16 10.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.257 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.452 ' CG ' ' N ' ' A' ' 36' ' ' THR . 3.6 tptt 47.27 -99.9 0.05 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.578 1.174 . . . . 0.0 109.305 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.492 HG22 ' OG1' ' A' ' 38' ' ' THR . 2.6 m -41.23 155.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 110.41 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 37' ' ' VAL . . . . . 0.404 ' O ' ' C ' ' A' ' 38' ' ' THR . 0.3 OUTLIER -93.44 -18.91 6.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.287 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 38' ' ' THR . . . . . 0.492 ' OG1' HG22 ' A' ' 36' ' ' THR . 0.6 OUTLIER -37.81 148.04 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 0.0 110.376 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.66 156.87 5.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.303 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.6 mt -133.48 67.42 1.53 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.296 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.2 176.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -54.65 -178.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -149.43 55.54 0.48 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.486 1.116 . . . . 0.0 111.045 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -174.96 158.39 2.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 0.787 . . . . 0.0 110.252 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.289 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.7 mtp . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.505 0.193 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 50.4 t80 -175.61 142.83 0.58 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 110.955 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 9.3 tp -96.19 126.88 48.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.295 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 44.0 p-90 -102.13 -24.54 13.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 107.988 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 51.8 p -73.7 -134.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 110.386 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 178.6 52.58 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 110.018 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 38.44 79.46 0.04 OUTLIER Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.495 1.122 . . . . 0.0 110.995 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.31 150.61 48.78 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 0.772 . . . . 0.0 110.254 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.4 p -107.19 -167.71 1.3 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.536 1.148 . . . . 0.0 110.423 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 80.9 p -59.28 164.96 2.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 110.016 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 36.4 m -59.27 -96.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 0.0 109.989 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 70.82 6.91 6.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 110.061 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.598 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 28.0 p90 -118.47 -45.97 2.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 111.032 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.598 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.2 OUTLIER -97.96 -26.7 14.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 110.322 179.966 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 1.4 m170 -51.73 -27.65 12.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 109.626 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.457 ' CB ' ' HB2' ' A' ' 19' ' ' ARG . 0.0 OUTLIER -96.25 137.03 35.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.499 ' O ' ' ND2' ' A' ' 20' ' ' ASN . 11.8 mt-10 -86.53 -83.58 0.19 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 110.292 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.827 ' O ' HD11 ' A' ' 21' ' ' ILE . 2.0 mtmt -85.68 11.83 10.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.302 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.457 ' HB2' ' CB ' ' A' ' 16' ' ' ASP . 0.3 OUTLIER -103.83 -11.84 17.29 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.12 . . . . 0.0 110.284 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.499 ' ND2' ' O ' ' A' ' 17' ' ' GLU . 1.5 p30 -112.16 22.98 14.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.337 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.913 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -106.53 -23.57 4.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.813 ' N ' HD12 ' A' ' 21' ' ' ILE . 26.0 p90 -45.81 -40.66 10.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.456 1.098 . . . . 0.0 111.017 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.49 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 33.5 tp60 -75.17 -25.71 58.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 0.0 110.298 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.466 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.0 OUTLIER -67.83 -63.02 1.14 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 109.35 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.913 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.1 mp -46.77 -49.53 6.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.122 . . . . 0.0 109.303 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -56.39 -27.65 56.93 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.085 . . . . 0.0 110.295 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.4 OUTLIER -73.5 -21.02 60.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 109.276 -179.994 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -81.39 -27.14 34.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.575 1.172 . . . . 0.0 109.629 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -65.91 -35.55 80.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.287 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 20.5 mt -59.37 -28.44 66.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.25 66.81 0.92 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.126 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -101.43 -87.46 0.39 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.459 1.099 . . . . 0.0 109.313 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.43 -31.15 0.23 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.448 1.092 . . . . 0.0 109.271 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 7.5 mtm180 -76.11 -68.89 0.54 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 110.295 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.77 -173.28 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.149 . . . . 0.0 109.353 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.504 HG22 ' N ' ' A' ' 37' ' ' VAL . 44.7 m -59.85 171.6 0.89 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 110.425 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 37' ' ' VAL . . . . . 0.682 HG22 ' H ' ' A' ' 38' ' ' THR . 2.1 p -134.15 -175.5 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 0.0 109.313 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 38' ' ' THR . . . . . 0.713 HG23 ' N ' ' A' ' 39' ' ' ALA . 0.6 OUTLIER -90.46 -168.02 1.99 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.456 1.098 . . . . 0.0 110.391 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.713 ' N ' HG23 ' A' ' 38' ' ' THR . . . 54.64 177.5 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.438 1.086 . . . . 0.0 109.29 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.7 mt 44.62 79.25 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 109.259 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 15.3 pttm -51.81 176.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 109.272 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -170.69 103.77 0.25 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.273 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -128.48 -61.18 0.12 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.543 1.152 . . . . 0.0 110.993 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -40.26 -58.9 1.39 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 0.773 . . . . 0.0 110.299 -179.946 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.6 ttp . . . . . 0 N--CA 1.453 -0.315 0 CA-C-O 120.48 0.181 . . . . 0.0 111.062 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' PHE . . . . . 0.414 ' O ' ' C ' ' A' ' 3' ' ' ILE . 1.7 t80 -161.11 29.7 0.14 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 111.025 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.634 HD11 ' CG2' ' A' ' 5' ' ' THR . 5.6 tp -39.53 118.01 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.348 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.409 ' O ' ' C ' ' A' ' 5' ' ' THR . 67.6 p-90 -95.9 -37.86 10.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 107.992 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.634 ' CG2' HD11 ' A' ' 3' ' ' ILE . 1.4 t -37.98 -45.43 0.89 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 110.434 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.403 ' N ' ' CG2' ' A' ' 5' ' ' THR . 0.2 OUTLIER 76.09 70.32 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 110.014 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -150.97 -126.92 1.36 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.479 1.112 . . . . 0.0 110.999 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 28.4 mtt180 -110.17 143.06 40.83 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.544 0.791 . . . . 0.0 110.294 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -116.77 -167.94 1.38 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 110.369 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 8.0 t -78.28 -153.47 0.06 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.164 . . . . 0.0 109.993 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 37.3 m -76.09 -97.06 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 110.028 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 71.42 6.64 5.81 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 110.018 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.592 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 27.6 p90 -118.02 -45.92 2.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 0.0 111.036 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.592 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.9 OUTLIER -96.89 -31.88 12.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 110.298 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -47.17 -25.29 0.86 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.112 . . . . 0.0 109.607 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.403 ' CG ' ' HG3' ' A' ' 19' ' ' ARG . 0.0 OUTLIER -89.67 133.59 34.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.115 . . . . 0.0 109.25 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -85.71 -27.31 25.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 110.256 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.643 ' O ' HD11 ' A' ' 21' ' ' ILE . 0.2 OUTLIER -81.18 4.58 19.67 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.403 ' HG3' ' CG ' ' A' ' 16' ' ' ASP . 0.7 OUTLIER -100.9 -11.66 19.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.303 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 4.2 t-20 -122.4 36.75 4.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.28 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.823 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -109.1 -30.69 2.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 109.233 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.795 ' H ' HD12 ' A' ' 21' ' ' ILE . 28.0 p90 -54.03 -44.5 71.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 111.025 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.566 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.1 OUTLIER -69.5 -7.45 38.21 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 110.309 179.959 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.1 OUTLIER -87.2 -64.25 1.18 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.823 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.82 -49.98 6.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.37 -26.63 20.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 110.307 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.448 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.7 OUTLIER -80.96 -21.14 40.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.315 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.4 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -86.44 -19.81 29.08 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.461 1.1 . . . . 0.0 109.592 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -76.16 -26.55 56.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.448 1.092 . . . . 0.0 109.322 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 71.4 mt -58.69 -17.11 19.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 0.0 109.266 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.31 66.87 0.95 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 109.274 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -54.58 -20.26 7.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.097 . . . . 0.0 109.312 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.4 mttp -44.35 -31.82 1.15 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 109.298 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.401 ' O ' ' O ' ' A' ' 35' ' ' LYS . 11.2 mtp180 -73.43 -95.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.543 ' O ' HG22 ' A' ' 36' ' ' THR . 41.1 tptt 57.82 160.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.312 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.543 HG22 ' O ' ' A' ' 35' ' ' LYS . 5.1 t 44.95 -169.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 0.0 110.411 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 37' ' ' VAL . . . . . 0.749 HG13 ' N ' ' A' ' 38' ' ' THR . 0.3 OUTLIER 45.58 -169.97 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.302 -179.975 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 38' ' ' THR . . . . . 0.749 ' N ' HG13 ' A' ' 37' ' ' VAL . 0.6 OUTLIER -167.87 -167.99 0.93 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 0.0 110.431 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.742 ' N ' HG23 ' A' ' 38' ' ' THR . . . -170.79 159.61 6.49 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.567 1.167 . . . . 0.0 109.33 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.6 mt -132.02 104.9 7.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.269 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.6 ptpt -52.27 177.66 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 109.273 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . 54.23 -179.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 109.297 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 126.9 -67.8 0.54 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.466 1.104 . . . . 0.0 111.015 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 44.3 77.4 0.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 0.777 . . . . 0.0 110.329 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 -179.942 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 CA-C-O 120.521 0.2 . . . . 0.0 110.937 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 4.2 p90 -66.34 -171.41 0.12 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 110.987 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.857 HD13 ' N ' ' A' ' 4' ' ' TRP . 0.0 OUTLIER -116.61 129.96 72.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.857 ' N ' HD13 ' A' ' 3' ' ' ILE . 3.5 p-90 -134.37 146.34 49.82 Favored 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.686 HG23 ' O ' ' A' ' 4' ' ' TRP . 1.3 p -159.65 -102.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 110.38 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -71.64 60.43 0.34 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.108 . . . . 0.0 109.998 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 118.59 122.02 3.1 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.52 1.138 . . . . 0.0 111.001 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.9 mtm180 -73.85 140.22 45.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 0.787 . . . . 0.0 110.308 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.584 HG22 ' H ' ' A' ' 10' ' ' SER . 2.2 m -83.36 -157.9 0.26 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.125 . . . . 0.0 110.374 -179.95 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' SER . . . . . 0.584 ' H ' HG22 ' A' ' 9' ' ' THR . 5.7 m -84.74 -179.53 7.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 109.941 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 1.5 p -84.43 -96.78 0.06 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.496 1.122 . . . . 0.0 110.023 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 3.8 t 71.1 6.53 5.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.941 179.939 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.591 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 24.7 p90 -117.74 -46.13 2.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 111.028 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.591 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -97.97 -27.92 14.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.3 -179.974 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 15' ' ' HIS . . . . . 0.418 ' O ' ' C ' ' A' ' 16' ' ' ASP . 1.8 m170 -54.0 -69.04 0.13 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 1.14 . . . . 0.0 109.595 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.418 ' C ' ' O ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -39.07 141.99 0.26 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 109.296 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -85.31 -95.41 0.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 110.325 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -85.27 8.41 18.63 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 0.0 109.327 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.499 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -83.16 -12.81 56.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.315 179.997 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 65.5 t30 -102.03 24.64 9.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 1.052 HD12 ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -88.03 -49.21 14.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.299 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 1.052 ' N ' HD12 ' A' ' 21' ' ' ILE . 7.8 p90 -45.95 -40.5 10.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 1.1 . . . . 0.0 110.972 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.503 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.6 OUTLIER -73.64 -26.67 60.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.15 . . . . 0.0 110.249 -179.958 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' ILE . 1.1 ttpm? -67.24 -66.71 0.52 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 109.318 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.926 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.4 mp -46.92 -49.58 6.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 109.265 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.2 mtp180 -55.23 -27.33 45.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 0.0 110.338 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.445 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.6 OUTLIER -74.22 -19.24 60.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.282 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -99.95 -3.43 32.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.127 . . . . 0.0 109.616 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.403 ' O ' ' CG ' ' A' ' 32' ' ' ASP . 1.1 t70 -99.46 -31.32 11.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.326 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.437 HD12 ' HA ' ' A' ' 27' ' ' ASP . 23.6 mt -54.43 -19.99 6.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 109.327 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.434 ' O ' ' N ' ' A' ' 34' ' ' ARG . 0.5 OUTLIER -92.66 30.81 1.46 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 109.255 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.441 ' O ' ' N ' ' A' ' 35' ' ' LYS . 0.5 OUTLIER -44.66 -53.48 7.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.3 -179.956 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -42.2 -31.39 0.38 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.555 1.159 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.434 ' N ' ' O ' ' A' ' 31' ' ' LEU . 10.5 mtp180 -99.26 -29.08 13.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.314 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.441 ' N ' ' O ' ' A' ' 32' ' ' ASP . 2.5 tttt -63.2 -177.42 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.334 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.736 HG23 ' N ' ' A' ' 37' ' ' VAL . 0.6 OUTLIER -171.21 -166.99 0.5 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.556 1.16 . . . . 0.0 110.364 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 37' ' ' VAL . . . . . 0.736 ' N ' HG23 ' A' ' 36' ' ' THR . 6.1 p 50.7 178.51 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.349 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 38' ' ' THR . . . . . 0.736 HG23 ' N ' ' A' ' 39' ' ' ALA . 0.6 OUTLIER -118.57 -168.09 1.48 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 0.0 110.417 180.0 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.736 ' N ' HG23 ' A' ' 38' ' ' THR . . . -58.4 170.53 0.71 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 109.318 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.2 mt -117.91 87.29 2.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.281 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.37 174.47 4.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.311 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . 53.46 177.19 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 176.87 -62.73 0.1 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.507 1.129 . . . . 0.0 111.051 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 1.9 tm-20 -133.82 -59.5 0.85 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 0.773 . . . . 0.0 110.32 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 26.3 p30 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.344 179.967 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.1 mtp . . . . . 0 N--CA 1.453 -0.278 0 CA-C-O 120.477 0.179 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' PHE . . . . . 0.487 ' CE1' ' O ' ' A' ' 3' ' ' ILE . 10.9 t80 56.51 160.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 110.995 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.487 ' O ' ' CE1' ' A' ' 2' ' ' PHE . 5.2 tp -130.21 143.71 40.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.536 1.147 . . . . 0.0 109.267 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.402 ' O ' ' O ' ' A' ' 5' ' ' THR . 54.4 p-90 -106.75 -21.69 12.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 107.977 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.435 HG23 HG13 ' A' ' 3' ' ' ILE . 71.6 p -38.59 -91.56 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.408 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.411 ' O ' ' N ' ' A' ' 8' ' ' ARG . 4.1 m -139.48 51.68 1.75 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 109.982 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.487 ' O ' ' CG2' ' A' ' 3' ' ' ILE . . . 67.97 -63.79 0.35 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.469 1.106 . . . . 0.0 111.03 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.411 ' N ' ' O ' ' A' ' 6' ' ' SER . 0.0 OUTLIER -118.6 150.51 39.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 0.772 . . . . 0.0 110.251 -179.997 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.5 p -106.97 -167.7 1.31 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 110.367 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' SER . . . . . 0.464 ' O ' ' C ' ' A' ' 11' ' ' SER . 0.3 OUTLIER -77.36 -3.44 40.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.127 . . . . 0.0 109.985 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.464 ' C ' ' O ' ' A' ' 10' ' ' SER . 83.8 p -34.78 -36.22 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.988 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' SER . . . . . 0.451 ' N ' ' O ' ' A' ' 10' ' ' SER . 3.9 m -72.31 53.92 0.3 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 110.032 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.612 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 21.2 p90 -126.87 -46.18 1.56 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 111.024 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.612 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 6.1 mtp180 -97.08 -28.72 14.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 0.0 110.306 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' HIS . . . . . 0.441 ' O ' ' C ' ' A' ' 16' ' ' ASP . 48.0 m170 -49.17 -64.09 0.91 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.545 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.441 ' C ' ' O ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -37.4 133.29 0.73 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -85.79 -27.76 24.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.109 . . . . 0.0 110.304 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.617 ' O ' HD11 ' A' ' 21' ' ' ILE . 28.2 mttt -80.96 4.3 19.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.144 . . . . 0.0 109.278 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -101.31 -12.06 18.95 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 110.26 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 50.7 t30 -122.15 36.6 4.59 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 0.0 109.344 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.838 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -108.96 -30.09 2.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.558 1.161 . . . . 0.0 109.29 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.786 ' H ' HD12 ' A' ' 21' ' ' ILE . 29.4 p90 -52.26 -43.38 64.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 111.04 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.543 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -70.76 -11.45 60.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 110.251 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.447 ' O ' ' N ' ' A' ' 27' ' ' ASP . 4.3 tttt -82.8 -63.98 1.26 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.567 1.167 . . . . 0.0 109.309 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.838 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.1 mp -46.82 -50.47 5.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.157 . . . . 0.0 109.267 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -54.15 -26.89 30.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.533 1.146 . . . . 0.0 110.312 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' LYS . 1.2 t0 -74.97 -18.66 60.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 109.271 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.824 ' HA ' HD12 ' A' ' 31' ' ' LEU . 0.3 OUTLIER -82.13 -40.1 22.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.612 -179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.507 ' N ' ' HE ' ' A' ' 34' ' ' ARG . 0.7 OUTLIER -61.51 -28.8 69.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 97.0 mt -62.29 -13.96 33.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.569 1.168 . . . . 0.0 109.309 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.824 HD12 ' HA ' ' A' ' 28' ' ' HIS . 2.6 mt -88.33 -127.53 0.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.276 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.439 ' O ' ' N ' ' A' ' 34' ' ' ARG . 0.5 OUTLIER -153.42 -45.34 0.09 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.27 179.994 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.414 ' C ' ' O ' ' A' ' 32' ' ' ASP . 0.1 OUTLIER -38.98 -31.15 0.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.298 -179.98 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.751 ' NH2' HG22 ' A' ' 25' ' ' ILE . 0.9 OUTLIER -62.05 -96.16 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.155 . . . . 0.0 110.297 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 34' ' ' ARG . 7.8 tttt -40.09 -69.96 0.12 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.504 1.128 . . . . 0.0 109.303 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.731 HG23 ' N ' ' A' ' 37' ' ' VAL . 0.6 OUTLIER -171.78 -167.41 0.5 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 110.352 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 37' ' ' VAL . . . . . 0.731 ' N ' HG23 ' A' ' 36' ' ' THR . 3.2 p -60.98 -177.18 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 38' ' ' THR . . . . . 0.714 ' H ' HG22 ' A' ' 37' ' ' VAL . 1.5 m -47.13 167.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 110.393 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.61 166.02 8.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 109.344 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 7.5 mt -85.9 59.78 5.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 109.315 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.84 176.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -55.3 174.65 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 109.279 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -150.87 64.55 0.38 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.509 1.131 . . . . 0.0 111.0 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -162.9 142.14 8.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 0.764 . . . . 0.0 110.282 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 26.3 mtt . . . . . 0 N--CA 1.452 -0.339 0 CA-C-O 120.418 0.152 . . . . 0.0 111.039 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 14.1 p90 -65.88 -171.43 0.1 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 0.0 111.012 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.94 HD13 ' N ' ' A' ' 4' ' ' TRP . 0.1 OUTLIER -123.84 135.81 62.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.311 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.94 ' N ' HD13 ' A' ' 3' ' ' ILE . 2.9 p-90 -133.34 146.17 51.06 Favored 'General case' 0 C--N 1.326 -0.45 0 N-CA-C 107.962 -1.125 . . . . 0.0 107.962 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.517 HG23 ' CD1' ' A' ' 3' ' ' ILE . 76.9 p -148.76 -50.72 0.16 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 0.0 110.42 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.408 ' CB ' ' O ' ' A' ' 5' ' ' THR . 0.5 OUTLIER 166.7 78.53 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 110.005 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -131.08 79.3 0.36 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.56 1.162 . . . . 0.0 111.007 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -111.54 142.68 43.51 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.473 0.749 . . . . 0.0 110.278 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.476 HG23 ' N ' ' A' ' 10' ' ' SER . 9.5 t -152.79 -145.02 0.16 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 110.38 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' SER . . . . . 0.476 ' N ' HG23 ' A' ' 9' ' ' THR . 5.6 m -82.91 158.42 22.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.964 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -84.96 -5.14 59.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 110.049 179.952 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -88.58 41.6 1.03 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.453 1.096 . . . . 0.0 109.987 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.609 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 19.6 p90 -115.39 -45.96 2.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 111.008 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.609 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -97.79 -27.75 14.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 110.272 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER -49.14 -26.87 3.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 109.608 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.405 ' CG ' ' HG3' ' A' ' 19' ' ' ARG . 0.0 OUTLIER -89.57 133.69 34.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.547 1.154 . . . . 0.0 109.312 179.993 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -85.65 -27.32 25.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 110.323 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.639 ' O ' HD11 ' A' ' 21' ' ' ILE . 3.5 mtmt -81.11 4.49 19.77 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.405 ' HG3' ' CG ' ' A' ' 16' ' ' ASP . 0.4 OUTLIER -100.79 -11.63 19.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 110.304 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 39.7 t30 -122.5 36.76 4.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.825 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -109.2 -30.43 2.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.114 . . . . 0.0 109.341 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.797 ' H ' HD12 ' A' ' 21' ' ' ILE . 33.7 p90 -53.91 -44.42 70.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.132 . . . . 0.0 111.022 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.556 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.1 OUTLIER -69.84 -6.9 35.64 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 0.0 110.274 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.45 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -87.85 -64.29 1.17 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.113 . . . . 0.0 109.28 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.825 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.8 -49.99 6.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 109.29 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -54.33 -27.03 33.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 110.288 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.955 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.3 OUTLIER -77.16 -17.47 58.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.271 -179.926 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -86.97 -25.33 24.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.565 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.434 ' O ' ' N ' ' A' ' 32' ' ' ASP . 0.7 OUTLIER -81.68 -27.99 33.74 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.13 . . . . 0.0 109.292 -179.956 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.955 HD12 ' HA ' ' A' ' 27' ' ' ASP . 23.6 mt -54.9 -28.61 51.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.142 . . . . 0.0 109.338 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -89.72 15.94 8.81 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.44 1.087 . . . . 0.0 109.314 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.846 ' OD2' HG23 ' A' ' 37' ' ' VAL . 0.1 OUTLIER -134.48 -46.29 0.75 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.295 -179.978 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.5 mttp -42.96 -31.97 0.58 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.14 . . . . 0.0 109.302 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 10.4 mtp85 -123.57 -41.12 2.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 110.302 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.8 176.24 7.96 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.546 1.153 . . . . 0.0 109.275 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.638 HG22 ' H ' ' A' ' 37' ' ' VAL . 28.9 m -65.82 178.47 1.05 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.104 . . . . 0.0 110.377 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 37' ' ' VAL . . . . . 0.846 HG23 ' OD2' ' A' ' 32' ' ' ASP . 1.4 p -108.76 -163.81 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 109.306 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 38' ' ' THR . . . . . 0.655 ' H ' HG22 ' A' ' 37' ' ' VAL . 1.7 m -45.22 169.08 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.544 1.152 . . . . 0.0 110.368 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.89 -179.81 2.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.098 . . . . 0.0 109.372 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.7 mt -112.28 87.58 2.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.409 ' HG3' ' N ' ' A' ' 42' ' ' ALA . 1.2 pttm -51.76 179.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.289 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.409 ' N ' ' HG3' ' A' ' 41' ' ' LYS . . . 56.88 164.57 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.15 . . . . 0.0 109.289 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -166.92 -65.88 0.03 OUTLIER Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.444 1.09 . . . . 0.0 111.021 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 3.2 mp0 64.56 149.87 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 0.758 . . . . 0.0 110.261 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.16 . . . . 0.0 109.277 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.412 ' O ' ' O ' ' A' ' 2' ' ' PHE . 41.0 mtt . . . . . 0 N--CA 1.453 -0.292 0 CA-C-O 120.503 0.192 . . . . 0.0 111.014 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' PHE . . . . . 0.645 ' CE1' HG22 ' A' ' 3' ' ' ILE . 64.8 t80 56.65 157.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 110.991 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.645 HG22 ' CE1' ' A' ' 2' ' ' PHE . 2.7 tp -43.72 112.69 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.406 ' O ' ' O ' ' A' ' 5' ' ' THR . 69.2 p-90 -114.58 -40.17 3.64 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 107.997 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.456 ' OG1' ' N ' ' A' ' 6' ' ' SER . 64.2 p -44.75 -95.05 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.374 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.456 ' N ' ' OG1' ' A' ' 5' ' ' THR . 32.6 t -169.68 66.43 0.05 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.499 1.125 . . . . 0.0 109.979 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.495 ' N ' HD11 ' A' ' 3' ' ' ILE . . . 40.14 88.21 0.01 OUTLIER Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.493 1.121 . . . . 0.0 110.997 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 12.6 ptt180 -43.36 151.95 0.15 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 0.741 . . . . 0.0 110.294 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.5 p -107.2 -167.73 1.31 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 110.439 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 40.9 m -74.11 -176.53 2.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.149 . . . . 0.0 110.008 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -85.12 -4.96 59.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 110.005 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 74.7 m -88.37 41.9 1.04 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 109.959 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.612 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 19.4 p90 -116.35 -46.04 2.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 111.002 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.612 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.8 OUTLIER -100.38 -30.13 12.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.569 1.168 . . . . 0.0 110.277 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 15' ' ' HIS . . . . . 0.442 ' HA ' ' CG ' ' A' ' 19' ' ' ARG . 48.7 m-70 -65.26 -102.93 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 1.157 . . . . 0.0 109.606 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.495 ' CG ' ' N ' ' A' ' 17' ' ' GLU . 2.6 t70 54.1 171.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.266 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.495 ' N ' ' CG ' ' A' ' 16' ' ' ASP . 0.1 OUTLIER -49.16 -20.0 0.53 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 110.28 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.592 ' O ' HD11 ' A' ' 21' ' ' ILE . 18.2 mttt -77.75 42.83 0.39 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.567 1.167 . . . . 0.0 109.32 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.448 ' H ' ' C ' ' A' ' 17' ' ' GLU . 1.9 mtm105 -114.88 -16.67 11.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 110.276 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 18.1 t-20 -109.68 27.95 9.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.34 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.91 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -108.11 -29.7 2.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.108 . . . . 0.0 109.306 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.77 ' H ' HD12 ' A' ' 21' ' ' ILE . 15.4 p90 -47.57 -41.23 21.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 110.959 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.516 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -73.34 -22.05 60.4 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.563 1.165 . . . . 0.0 110.313 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' ILE . 1.0 OUTLIER -72.11 -65.7 0.74 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 179.978 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.91 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.76 -49.97 6.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.335 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -54.5 -27.06 35.32 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.497 1.123 . . . . 0.0 110.296 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.441 ' N ' ' O ' ' A' ' 24' ' ' LYS . 2.0 t0 -76.93 -18.47 58.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -89.12 -42.53 11.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 109.617 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -49.62 -25.86 3.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 109.353 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 90.0 mt -55.96 -18.91 10.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.332 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.83 66.98 1.17 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 0.0 109.325 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -109.22 -20.52 12.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 109.276 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -42.5 -31.34 0.42 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 109.321 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 9.2 mtp180 -110.05 -29.27 8.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.147 . . . . 0.0 110.317 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -72.04 -174.44 1.24 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.265 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.452 HG22 ' N ' ' A' ' 37' ' ' VAL . 50.0 m -60.33 168.6 1.98 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.426 1.079 . . . . 0.0 110.406 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 37' ' ' VAL . . . . . 0.72 HG22 ' H ' ' A' ' 38' ' ' THR . 2.3 p -92.62 -173.11 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.522 1.139 . . . . 0.0 109.309 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 38' ' ' THR . . . . . 0.72 ' H ' HG22 ' A' ' 37' ' ' VAL . 1.7 m -45.27 170.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 110.382 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.7 169.33 7.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.301 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.6 mt 45.27 91.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -51.71 178.35 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 1.157 . . . . 0.0 109.311 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -170.68 125.53 0.71 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.31 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -133.15 -107.21 1.01 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.54 1.15 . . . . 0.0 111.022 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 4.7 pt-20 -126.64 -43.31 1.73 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 0.751 . . . . 0.0 110.306 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 2.4 t0 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 109.281 179.977 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 29.3 mtt . . . . . 0 N--CA 1.453 -0.299 0 CA-C-O 120.434 0.159 . . . . 0.0 110.992 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' PHE . . . . . 0.599 ' CZ ' ' O ' ' A' ' 3' ' ' ILE . 25.2 t80 56.06 161.75 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.556 1.16 . . . . 0.0 111.004 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.763 HD11 ' CG2' ' A' ' 5' ' ' THR . 9.0 tp -91.29 122.7 42.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 109.332 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 69.5 p-90 -112.76 -38.28 4.62 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 108.021 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.763 ' CG2' HD11 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -42.75 -85.92 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 1.12 . . . . 0.0 110.438 -179.971 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.668 ' H ' HG23 ' A' ' 5' ' ' THR . 0.6 OUTLIER 175.19 72.65 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 110.023 179.978 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -158.27 72.65 0.23 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.497 1.123 . . . . 0.0 110.993 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -49.69 139.86 12.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 0.754 . . . . 0.0 110.299 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 26.8 p -66.36 -148.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.56 1.162 . . . . 0.0 110.435 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 66.5 m -45.66 169.07 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.549 1.156 . . . . 0.0 110.009 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.475 ' HG ' ' CE1' ' A' ' 15' ' ' HIS . 12.5 p -57.47 -96.34 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 109.963 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 1.6 t 70.52 7.13 6.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.133 . . . . 0.0 110.033 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.6 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 27.2 p90 -118.93 -46.08 2.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.557 1.161 . . . . 0.0 111.042 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.6 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -100.91 -29.39 12.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 110.273 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 15' ' ' HIS . . . . . 0.517 ' CG ' ' HD2' ' A' ' 19' ' ' ARG . 38.1 m170 -70.15 -103.33 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.548 1.155 . . . . 0.0 109.545 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.494 ' CG ' ' N ' ' A' ' 17' ' ' GLU . 7.3 t70 54.31 171.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.494 ' N ' ' CG ' ' A' ' 16' ' ' ASP . 0.0 OUTLIER -50.44 -19.7 0.93 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.558 1.161 . . . . 0.0 110.288 179.989 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.569 ' O ' HD11 ' A' ' 21' ' ' ILE . 2.5 mttp -78.03 43.45 0.44 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.28 -179.947 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.517 ' HD2' ' CG ' ' A' ' 15' ' ' HIS . 2.3 mtp180 -115.53 -17.52 11.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.556 1.16 . . . . 0.0 110.293 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 59.5 t30 -109.21 28.08 8.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 109.292 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.909 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -108.35 -29.73 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 109.326 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.766 ' H ' HD12 ' A' ' 21' ' ' ILE . 14.6 p90 -47.27 -41.06 18.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 111.04 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.52 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.7 OUTLIER -73.59 -22.56 60.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.246 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.457 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.8 OUTLIER -71.38 -65.36 0.76 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 0.0 109.314 -179.992 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.909 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.94 -49.68 6.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.305 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -53.93 -26.79 27.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 110.316 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.464 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.7 OUTLIER -77.65 -19.81 54.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.282 -179.987 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -83.94 -27.68 28.37 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.108 . . . . 0.0 109.607 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -73.45 -27.87 61.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.464 HD12 ' HA ' ' A' ' 27' ' ' ASP . 75.4 mt -55.06 -28.33 51.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 0.0 109.311 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -95.59 15.36 20.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 0.0 109.327 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -111.1 -18.69 12.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.12 . . . . 0.0 109.287 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.2 mttt -45.93 -32.08 2.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.151 . . . . 0.0 109.261 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 10.1 mtm180 -111.2 -25.87 9.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.456 1.098 . . . . 0.0 110.296 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.538 ' O ' HG22 ' A' ' 36' ' ' THR . 0.2 OUTLIER 42.56 -101.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.134 . . . . 0.0 109.326 -179.975 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.538 HG22 ' O ' ' A' ' 35' ' ' LYS . 5.1 t 45.09 -169.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.554 1.159 . . . . 0.0 110.383 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 37' ' ' VAL . . . . . 0.526 HG22 ' N ' ' A' ' 38' ' ' THR . 5.8 p -109.36 166.82 4.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.424 1.077 . . . . 0.0 109.294 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 38' ' ' THR . . . . . 0.724 HG23 ' N ' ' A' ' 39' ' ' ALA . 0.6 OUTLIER -104.84 -168.32 1.46 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.094 . . . . 0.0 110.419 -179.998 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.724 ' N ' HG23 ' A' ' 38' ' ' THR . . . -170.8 160.99 7.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.284 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.5 mt 46.97 62.19 2.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 0.0 109.367 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 11.5 ptpt -52.0 176.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.292 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . 55.42 170.43 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -139.46 -60.53 0.04 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.513 1.133 . . . . 0.0 111.015 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 4.9 tm-20 -163.89 102.59 0.89 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.471 0.748 . . . . 0.0 110.285 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 109.289 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 62.1 mtp . . . . . 0 N--CA 1.453 -0.314 0 CA-C-O 120.557 0.218 . . . . 0.0 110.982 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' PHE . . . . . 0.563 ' CZ ' ' HB3' ' A' ' 4' ' ' TRP . 0.1 OUTLIER -61.95 -169.19 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 0.0 110.945 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.889 HD13 ' N ' ' A' ' 4' ' ' TRP . 0.2 OUTLIER -121.58 136.11 59.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 -179.962 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.889 ' N ' HD13 ' A' ' 3' ' ' ILE . 2.7 p-90 -132.49 143.88 50.07 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.551 1.157 . . . . 0.0 107.999 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.493 HG23 ' CD1' ' A' ' 3' ' ' ILE . 72.9 p -152.26 -139.76 0.09 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.499 1.125 . . . . 0.0 110.441 179.946 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.4 m -150.44 63.49 0.95 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.967 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 42.88 52.16 5.7 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.493 1.121 . . . . 0.0 110.968 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 7.6 ptt180 -53.37 136.11 37.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 0.773 . . . . 0.0 110.296 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.587 HG22 ' H ' ' A' ' 10' ' ' SER . 2.1 m -85.02 -158.26 0.35 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.456 1.098 . . . . 0.0 110.39 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' SER . . . . . 0.587 ' H ' HG22 ' A' ' 9' ' ' THR . 33.1 t -83.91 164.47 19.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.997 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 37.5 m -64.76 -96.75 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.953 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 70.57 7.16 6.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.562 1.164 . . . . 0.0 110.033 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.596 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 24.0 p90 -117.67 -46.01 2.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 111.048 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.596 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.3 OUTLIER -97.35 -30.44 12.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 110.263 179.984 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -48.5 -29.24 3.96 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.497 1.123 . . . . 0.0 109.608 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -96.78 142.39 28.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 109.296 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 6.9 mt-10 -85.13 -95.45 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 110.308 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.451 ' O ' ' CG1' ' A' ' 21' ' ' ILE . 7.6 mtmt -85.15 6.35 26.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 109.261 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.427 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 1.9 mtp180 -79.7 -11.74 59.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 110.261 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 59.2 t30 -100.81 22.73 11.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 109.249 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 1.025 HD12 ' N ' ' A' ' 22' ' ' TYR . 2.6 pp -85.84 -54.1 9.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 109.326 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 1.025 ' N ' HD12 ' A' ' 21' ' ' ILE . 6.1 p90 -48.67 -37.49 18.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 111.041 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.483 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 1.7 tm0? -36.37 -30.64 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.481 1.113 . . . . 0.0 110.302 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.507 ' N ' ' O ' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -102.2 -69.22 0.79 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.556 1.16 . . . . 0.0 109.264 -179.973 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.886 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.5 mp -43.55 -64.8 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.127 . . . . 0.0 109.263 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.47 -23.8 4.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.108 . . . . 0.0 110.274 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.468 ' CB ' ' O ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER -74.63 -26.95 60.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.097 . . . . 0.0 109.29 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.444 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.3 OUTLIER -85.22 -21.82 28.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.447 1.092 . . . . 0.0 109.595 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -68.71 -30.86 69.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 17.2 mt -61.22 -26.23 67.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.41 1.069 . . . . 0.0 109.304 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.06 66.67 0.84 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 109.34 179.947 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -112.16 -14.82 13.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 109.279 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -43.48 -31.67 0.75 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 3.9 mtm180 -111.44 -22.77 11.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 110.314 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.486 ' HG3' ' N ' ' A' ' 36' ' ' THR . 9.3 tptm 57.7 161.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.486 ' N ' ' HG3' ' A' ' 35' ' ' LYS . 2.8 m -56.23 161.44 2.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 110.415 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 37' ' ' VAL . . . . . 0.539 HG22 ' N ' ' A' ' 38' ' ' THR . 7.1 p -70.62 168.2 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 38' ' ' THR . . . . . 0.539 ' N ' HG22 ' A' ' 37' ' ' VAL . 1.6 m -50.54 154.38 1.34 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 110.382 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -58.69 -177.09 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 109.282 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 5.2 mt -111.21 66.22 0.63 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.108 . . . . 0.0 109.291 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.9 177.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 109.286 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -170.66 106.02 0.28 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.298 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -128.06 67.73 0.55 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.502 1.126 . . . . 0.0 110.978 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 35.1 tt0 41.51 86.72 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 0.781 . . . . 0.0 110.308 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 10.3 ptm . . . . . 0 N--CA 1.454 -0.267 0 CA-C-O 120.543 0.211 . . . . 0.0 110.987 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' PHE . . . . . 0.566 ' CE2' ' O ' ' A' ' 3' ' ' ILE . 48.4 t80 54.99 166.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.998 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.566 ' O ' ' CE2' ' A' ' 2' ' ' PHE . 8.9 tp -91.61 124.44 44.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 59.9 p-90 -101.47 -22.83 14.44 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 0.0 107.995 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.411 ' OG1' HD11 ' A' ' 3' ' ' ILE . 70.5 p -57.76 -50.95 71.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.434 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 96.2 p -104.87 68.94 0.85 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.483 1.114 . . . . 0.0 110.016 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -54.46 -107.02 0.01 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.492 1.12 . . . . 0.0 110.975 -179.954 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -88.04 140.2 29.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 0.757 . . . . 0.0 110.264 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.5 p -107.23 -167.68 1.3 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 110.401 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 90.2 p -48.98 177.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 110.023 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -73.12 -4.54 33.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.15 . . . . 0.0 110.011 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 16.8 m -88.01 42.09 1.04 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.038 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.604 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 18.2 p90 -116.37 -46.09 2.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 0.0 111.008 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.604 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -99.57 -30.14 12.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 110.343 179.963 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 15' ' ' HIS . . . . . 0.502 ' HA ' ' CG ' ' A' ' 19' ' ' ARG . 1.4 m-70 -61.92 -134.28 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 109.628 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.494 ' CG ' ' N ' ' A' ' 17' ' ' GLU . 5.2 t70 54.56 171.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.295 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.494 ' N ' ' CG ' ' A' ' 16' ' ' ASP . 0.2 OUTLIER -48.33 -20.63 0.42 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 1.097 . . . . 0.0 110.301 -179.981 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.567 ' O ' HD11 ' A' ' 21' ' ' ILE . 3.6 mttt -76.9 43.69 0.36 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.335 179.944 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.502 ' CG ' ' HA ' ' A' ' 15' ' ' HIS . 0.6 OUTLIER -115.94 -17.09 11.04 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 110.319 179.985 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 20.3 t-20 -109.57 27.92 9.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.882 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -108.28 -29.71 2.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.585 1.178 . . . . 0.0 109.335 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.776 ' H ' HD12 ' A' ' 21' ' ' ILE . 14.5 p90 -47.96 -41.56 25.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 110.957 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.519 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 27.8 tp60 -72.67 -20.68 61.2 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.116 . . . . 0.0 110.309 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.446 ' N ' ' O ' ' A' ' 21' ' ' ILE . 10.2 tttm -73.25 -64.66 0.93 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.882 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.85 -49.92 6.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -54.9 -27.1 40.44 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.296 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.437 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.5 OUTLIER -79.6 -17.71 53.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.336 179.952 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.529 ' HA ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -96.02 -11.5 26.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.575 179.984 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.437 ' O ' ' N ' ' A' ' 32' ' ' ASP . 1.2 t70 -72.37 -29.08 63.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 0.0 109.309 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 5.9 mt -54.95 -25.7 31.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 109.326 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.529 HD12 ' HA ' ' A' ' 28' ' ' HIS . 0.4 OUTLIER -90.22 16.82 7.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.324 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.442 ' CB ' ' CB ' ' A' ' 35' ' ' LYS . 0.0 OUTLIER -39.86 135.23 1.3 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.559 1.162 . . . . 0.0 109.322 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 9.4 mttt -82.65 -43.33 17.06 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.469 1.106 . . . . 0.0 109.313 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.407 ' O ' ' C ' ' A' ' 35' ' ' LYS . 8.8 mtm180 -97.28 -51.31 4.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 110.276 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.442 ' CB ' ' CB ' ' A' ' 32' ' ' ASP . 8.7 tttt -40.16 -48.27 2.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.296 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.713 HG23 ' N ' ' A' ' 37' ' ' VAL . 0.6 OUTLIER -61.94 -166.95 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.536 1.148 . . . . 0.0 110.382 179.958 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 37' ' ' VAL . . . . . 0.744 HG13 ' N ' ' A' ' 38' ' ' THR . 0.4 OUTLIER 45.8 -170.36 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.28 179.984 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 38' ' ' THR . . . . . 0.744 ' N ' HG13 ' A' ' 37' ' ' VAL . 0.6 OUTLIER -59.64 -167.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.542 1.151 . . . . 0.0 110.374 -179.996 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.739 ' N ' HG23 ' A' ' 38' ' ' THR . . . -170.74 178.32 3.58 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.3 mt -117.42 78.48 1.23 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.6 pttm -51.95 177.55 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . 53.98 175.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.158 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -151.89 -81.12 0.03 OUTLIER Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.502 1.126 . . . . 0.0 110.982 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 20.2 tt0 -171.25 134.83 0.92 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 0.748 . . . . 0.0 110.287 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.239 179.96 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.288 0 CA-C-O 120.498 0.189 . . . . 0.0 111.03 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -59.0 -167.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 111.011 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.626 HG13 HG23 ' A' ' 5' ' ' THR . 5.3 tp -110.94 136.89 45.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.415 ' O ' ' C ' ' A' ' 5' ' ' THR . 61.6 p-90 -92.75 -20.55 20.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 107.978 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.651 ' HB ' HD12 ' A' ' 40' ' ' LEU . 34.7 p -36.85 -90.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 1.158 . . . . 0.0 110.363 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 3.2 t 39.23 90.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.538 1.149 . . . . 0.0 109.971 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.681 ' HA3' HD21 ' A' ' 40' ' ' LEU . . . -131.69 -130.24 3.12 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.551 1.157 . . . . 0.0 110.992 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -81.66 147.04 29.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 0.778 . . . . 0.0 110.287 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.3 p -113.62 -167.82 1.25 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 110.416 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.9 m -84.02 154.37 23.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.965 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.404 ' O ' ' C ' ' A' ' 12' ' ' SER . 25.9 p -81.2 -99.18 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.454 1.096 . . . . 0.0 109.984 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' SER . . . . . 0.404 ' C ' ' O ' ' A' ' 11' ' ' SER . 3.0 m 38.95 34.28 0.09 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.484 1.115 . . . . 0.0 110.013 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.624 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 9.4 p90 -130.19 -45.04 1.13 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.537 1.148 . . . . 0.0 111.01 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.624 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -98.06 -47.49 5.49 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 0.0 110.276 -179.995 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -40.76 -47.51 2.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 0.0 109.595 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.463 ' O ' ' ND2' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -93.42 132.66 37.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 109.29 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.505 ' O ' ' ND2' ' A' ' 20' ' ' ASN . 0.8 OUTLIER -86.53 -85.59 0.16 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 110.31 179.974 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.964 ' O ' HD11 ' A' ' 21' ' ' ILE . 23.3 mttt -86.23 15.33 5.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.151 . . . . 0.0 109.302 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.432 ' O ' ' CD1' ' A' ' 22' ' ' TYR . 1.4 mtp85 -108.84 -10.17 15.13 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.527 1.142 . . . . 0.0 110.329 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.505 ' ND2' ' O ' ' A' ' 17' ' ' GLU . 1.1 p30 -113.22 26.35 10.53 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.506 1.129 . . . . 0.0 109.258 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.964 HD11 ' O ' ' A' ' 18' ' ' LYS . 1.1 pp -106.71 -36.73 3.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.872 ' H ' HD12 ' A' ' 21' ' ' ILE . 14.0 p90 -52.33 -43.71 64.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 0.0 111.007 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.574 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 30.5 tt0 -64.48 -30.4 71.43 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 110.321 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.458 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -58.49 -60.8 3.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.47 1.106 . . . . 0.0 109.321 179.968 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.593 HD12 ' HA ' ' A' ' 22' ' ' TYR . 2.3 mt -42.91 -56.7 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.34 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -59.18 -30.39 68.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.505 1.128 . . . . 0.0 110.293 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.458 ' N ' ' O ' ' A' ' 24' ' ' LYS . 5.8 t0 -68.51 -26.65 65.55 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.557 1.161 . . . . 0.0 109.258 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.581 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -73.97 -41.72 61.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.627 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -59.14 -67.44 0.37 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 109.298 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.412 ' O ' ' C ' ' A' ' 31' ' ' LEU . 7.4 mt -63.85 -17.36 63.07 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.308 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.581 HD12 ' O ' ' A' ' 28' ' ' HIS . 0.2 OUTLIER 38.15 78.59 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.303 -179.967 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.443 ' C ' ' N ' ' A' ' 34' ' ' ARG . 0.4 OUTLIER -113.72 -13.37 12.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 109.33 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.413 ' C ' ' O ' ' A' ' 32' ' ' ASP . 0.2 OUTLIER -39.38 -31.06 0.07 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 109.328 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.443 ' N ' ' C ' ' A' ' 32' ' ' ASP . 12.4 mtp85 -86.71 -97.87 0.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 110.287 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 13.7 tptt 39.44 -99.4 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.726 HG23 ' N ' ' A' ' 37' ' ' VAL . 0.6 OUTLIER -172.23 -167.04 0.44 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 110.393 -179.975 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 37' ' ' VAL . . . . . 0.726 ' N ' HG23 ' A' ' 36' ' ' THR . 11.8 p -100.99 171.49 1.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 109.333 179.947 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 38' ' ' THR . . . . . 0.529 ' H ' HG22 ' A' ' 37' ' ' VAL . 0.3 OUTLIER -115.38 -177.02 3.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 110.366 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -74.39 -173.23 1.66 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.512 1.132 . . . . 0.0 109.329 179.955 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.681 HD21 ' HA3' ' A' ' 7' ' ' GLY . 5.3 mt -74.21 62.73 0.95 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 109.313 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.7 176.23 9.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.141 . . . . 0.0 109.278 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . 55.59 171.78 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.33 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 163.21 76.9 0.03 OUTLIER Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.506 1.129 . . . . 0.0 110.975 -179.959 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -163.49 -43.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 0.751 . . . . 0.0 110.289 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 CA-C-O 120.557 0.217 . . . . 0.0 111.014 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 30.5 t80 -170.51 156.9 5.66 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 111.008 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 8.6 tp -87.98 122.54 39.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 109.347 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 11.6 p-90 -107.88 -29.83 8.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 108.02 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.652 HG23 ' N ' ' A' ' 6' ' ' SER . 11.8 t -91.5 -139.24 0.17 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.539 1.149 . . . . 0.0 110.371 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.652 ' N ' HG23 ' A' ' 5' ' ' THR . 10.9 p 48.5 95.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 0.0 109.985 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -47.1 -42.4 16.35 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.515 1.134 . . . . 0.0 111.045 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 1.9 mmp_? -75.87 151.75 37.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 0.732 . . . . 0.0 110.303 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.4 p -107.05 -167.7 1.31 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 110.41 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 60.8 p -44.06 163.43 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.476 1.11 . . . . 0.0 109.981 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 30.2 t -60.77 -95.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.101 . . . . 0.0 109.99 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 65.29 10.65 6.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.996 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.616 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 16.4 p90 -117.51 -46.08 2.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.511 1.132 . . . . 0.0 111.028 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.616 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.8 OUTLIER -94.65 -40.45 9.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 110.272 -179.968 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 15' ' ' HIS . . . . . 0.409 ' C ' ' O ' ' A' ' 14' ' ' ARG . 0.2 OUTLIER -38.9 -67.34 0.22 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.567 179.996 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -39.28 142.76 0.23 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.331 179.974 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -85.34 -92.78 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.273 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.76 ' O ' HG23 ' A' ' 21' ' ' ILE . 0.0 OUTLIER -84.92 -4.22 59.03 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.991 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.506 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 4.7 mtp180 -67.23 -9.03 36.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.313 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 61.0 t30 -101.3 22.17 12.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.552 1.158 . . . . 0.0 109.311 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 1.05 HD12 ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -84.64 -50.04 15.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 1.05 ' N ' HD12 ' A' ' 21' ' ' ILE . 7.0 p90 -46.26 -39.87 10.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 111.02 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.495 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 14.9 tt0 -74.78 -25.98 59.44 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.456 1.098 . . . . 0.0 110.282 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.454 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.0 OUTLIER -68.74 -67.75 0.45 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.956 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.3 mp -47.08 -49.45 7.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 -179.943 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -53.48 -26.56 21.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.464 1.102 . . . . 0.0 110.319 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.686 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.6 OUTLIER -79.55 -20.68 46.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 109.249 -179.949 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.517 ' HA ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -83.73 -23.98 31.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 109.607 179.987 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.437 ' O ' ' N ' ' A' ' 32' ' ' ASP . 0.4 OUTLIER -79.68 -28.18 40.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 109.289 -179.969 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.686 HD12 ' HA ' ' A' ' 27' ' ' ASP . 55.4 mt -54.93 -22.91 16.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.333 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.517 HD12 ' HA ' ' A' ' 28' ' ' HIS . 0.4 OUTLIER -90.17 16.62 8.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.437 ' N ' ' O ' ' A' ' 29' ' ' ASP . 0.1 OUTLIER -53.8 -20.66 6.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 109.289 -179.964 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 3.3 mttt -44.49 -32.17 1.31 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 109.281 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.413 ' O ' ' O ' ' A' ' 32' ' ' ASP . 0.4 OUTLIER -97.88 -170.92 2.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.32 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.473 ' HG3' ' N ' ' A' ' 36' ' ' THR . 14.2 tptm 70.14 163.02 0.24 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.501 HG22 ' H ' ' A' ' 37' ' ' VAL . 3.1 m -49.61 178.52 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 110.348 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 37' ' ' VAL . . . . . 0.59 ' O ' HG22 ' A' ' 38' ' ' THR . 9.9 p -57.69 -42.56 81.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 109.262 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 38' ' ' THR . . . . . 0.59 HG22 ' O ' ' A' ' 37' ' ' VAL . 6.9 t 47.09 -174.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 110.417 -179.964 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.441 ' N ' ' OG1' ' A' ' 38' ' ' THR . . . -170.62 158.42 6.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.113 . . . . 0.0 109.273 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.6 mt -118.82 84.54 2.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 0.0 109.287 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -51.81 178.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.545 1.153 . . . . 0.0 109.301 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -170.66 127.73 0.77 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.285 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -155.47 -100.76 0.18 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.527 1.142 . . . . 0.0 110.987 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 4.2 tt0 -164.79 -56.46 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.549 0.793 . . . . 0.0 110.32 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.1 mtp . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.464 0.173 . . . . 0.0 111.04 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' PHE . . . . . 0.586 ' CE2' ' O ' ' A' ' 3' ' ' ILE . 49.1 t80 55.42 166.53 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 0.0 111.046 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.586 ' O ' ' CE2' ' A' ' 2' ' ' PHE . 9.2 tp -94.87 126.03 47.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 109.32 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 67.6 p-90 -105.58 -22.5 12.97 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 71.8 p -54.35 -50.98 66.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 110.427 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -112.89 63.39 0.63 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.113 . . . . 0.0 109.979 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -147.03 98.93 0.2 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.526 1.141 . . . . 0.0 110.965 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 1.7 ptt-85 -46.94 151.31 0.64 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 0.762 . . . . 0.0 110.297 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -116.73 -167.95 1.38 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.387 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.6 m -39.49 147.37 0.08 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 0.0 109.945 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -85.08 -4.93 59.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.986 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' SER . . . . . 0.436 ' O ' ' NH2' ' A' ' 19' ' ' ARG . 16.7 t -88.44 41.8 1.03 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.158 . . . . 0.0 110.004 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.608 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 20.4 p90 -115.62 -46.19 2.87 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.114 . . . . 0.0 110.952 -179.939 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.608 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.1 OUTLIER -97.15 -27.03 14.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.552 1.158 . . . . 0.0 110.286 -179.973 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 26.7 m170 -49.05 -42.84 39.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 109.611 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -81.28 140.41 34.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.267 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -85.51 -24.85 27.16 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.294 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.761 ' O ' HD12 ' A' ' 21' ' ' ILE . 3.2 mtmt -82.45 6.44 17.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.474 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -95.06 -5.65 43.89 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.445 1.091 . . . . 0.0 110.344 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 50.0 t30 -114.15 28.26 8.88 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.497 1.123 . . . . 0.0 109.309 179.936 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.931 HD13 ' N ' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -109.86 -36.79 3.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 -179.965 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.931 ' N ' HD13 ' A' ' 21' ' ' ILE . 28.8 p90 -41.39 -46.2 3.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 110.997 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.564 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 11.1 tt0 -60.37 -37.9 82.22 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 110.324 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.472 ' N ' ' O ' ' A' ' 21' ' ' ILE . 10.9 tttt -53.42 -72.37 0.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.255 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.56 ' H ' HD12 ' A' ' 25' ' ' ILE . 2.9 mp -47.19 -48.3 8.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -55.66 -27.41 49.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 110.315 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.415 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.2 OUTLIER -79.98 -19.82 46.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 0.0 109.303 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -84.71 -13.82 50.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 109.598 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.437 ' O ' ' N ' ' A' ' 32' ' ' ASP . 1.0 OUTLIER -90.31 -29.0 18.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.306 179.971 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 95.8 mt -55.43 -23.71 26.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 109.309 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -93.96 17.61 11.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.25 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.437 ' N ' ' O ' ' A' ' 29' ' ' ASP . 0.3 OUTLIER -49.04 -23.92 1.36 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.554 1.159 . . . . 0.0 109.28 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -42.81 -42.64 3.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.415 ' O ' ' O ' ' A' ' 32' ' ' ASP . 0.1 OUTLIER -82.1 -167.5 1.58 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.545 1.153 . . . . 0.0 110.317 -179.991 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.406 ' HB3' ' O ' ' A' ' 34' ' ' ARG . 0.8 OUTLIER 69.45 -78.06 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.122 . . . . 0.0 109.281 179.951 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 97.2 m -59.87 164.94 3.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 110.368 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 37' ' ' VAL . . . . . 0.708 HG22 ' H ' ' A' ' 38' ' ' THR . 3.7 p -129.88 -178.36 2.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.284 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 38' ' ' THR . . . . . 0.708 ' H ' HG22 ' A' ' 37' ' ' VAL . 0.6 OUTLIER -98.07 -172.6 2.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.49 1.119 . . . . 0.0 110.42 -179.975 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.87 156.69 5.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.316 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.2 mt 40.66 59.32 2.18 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 0.0 109.273 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.43 173.75 2.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.29 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -63.45 106.12 0.87 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 109.277 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 159.03 -86.83 0.12 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.5 1.125 . . . . 0.0 110.973 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 37.5 tt0 -179.93 -58.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 0.757 . . . . 0.0 110.304 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 1.1 p-10 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.152 . . . . 0.0 109.313 -179.999 . . . . . . . . 0 0 . 1 . 021 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 CA-C-O 120.505 0.193 . . . . 0.0 111.021 . . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -52.69 -171.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 110.975 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.501 HG23 ' N ' ' A' ' 5' ' ' THR . 0.4 OUTLIER -87.11 -164.44 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.145 . . . . 0.0 109.284 -179.993 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.51 ' O ' ' C ' ' A' ' 5' ' ' THR . 66.9 p-90 -109.73 -23.14 11.57 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.51 1.131 . . . . 0.0 108.016 179.99 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.624 HG23 ' H ' ' A' ' 6' ' ' SER . 0.0 OUTLIER 28.6 -94.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 110.423 179.996 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.624 ' H ' HG23 ' A' ' 5' ' ' THR . 71.9 p -109.62 73.55 0.85 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 109.975 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -97.17 67.41 0.85 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.53 1.144 . . . . 0.0 110.978 -179.992 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.0 147.27 0.69 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.506 0.768 . . . . 0.0 110.303 179.98 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.5 p -107.74 -167.77 1.29 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 1.147 . . . . 0.0 110.403 179.99 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -43.35 136.52 3.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 110.038 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 23.0 m -76.73 -96.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 110.018 -179.982 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 70.78 6.95 6.04 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.485 1.116 . . . . 0.0 110.013 179.978 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.608 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 26.1 p90 -118.31 -46.25 2.6 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.585 1.178 . . . . 0.0 111.036 179.968 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.608 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 12.2 mtp180 -98.7 -29.72 12.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 110.295 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 15' ' ' HIS . . . . . 0.428 ' O ' ' C ' ' A' ' 16' ' ' ASP . 0.3 OUTLIER -59.57 -78.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.626 179.998 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.428 ' C ' ' O ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -37.2 133.36 0.67 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.328 179.945 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -85.82 -27.51 25.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 110.298 179.969 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.64 ' O ' HD11 ' A' ' 21' ' ' ILE . 2.2 mtpt -81.06 4.28 20.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 -179.998 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.403 ' HG3' ' CG ' ' A' ' 16' ' ' ASP . 0.5 OUTLIER -101.07 -11.94 19.23 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 110.329 179.989 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.6 t-20 -122.12 36.6 4.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.305 -179.995 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.839 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -108.87 -30.56 2.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 109.28 -179.972 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.791 ' H ' HD12 ' A' ' 21' ' ' ILE . 33.0 p90 -53.69 -44.25 69.6 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.521 1.138 . . . . 0.0 111.028 -179.997 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.557 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 1.6 tt0 -69.81 -8.47 48.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.312 179.962 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -86.24 -64.34 1.17 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 179.988 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.839 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.84 -49.91 6.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.548 1.155 . . . . 0.0 109.294 179.962 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -53.73 -26.67 24.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.31 -179.982 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.449 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.6 OUTLIER -78.12 -20.59 51.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.276 179.972 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.406 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -89.04 -13.29 39.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 0.0 109.589 -179.954 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -76.24 -26.91 56.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.418 HD12 ' HA ' ' A' ' 27' ' ' ASP . 5.3 mt -57.6 -17.85 16.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.164 . . . . 0.0 109.348 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -69.19 66.03 0.16 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.543 1.152 . . . . 0.0 109.274 -179.994 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.408 ' N ' ' O ' ' A' ' 30' ' ' LEU . 0.1 OUTLIER -110.53 -23.91 10.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.346 179.926 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 5.8 mttt -61.19 -36.36 79.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 1.148 . . . . 0.0 109.296 179.959 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.447 ' O ' ' N ' ' A' ' 36' ' ' THR . 1.2 mtm180 -113.34 -26.75 8.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 0.0 110.322 179.969 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.402 ' HG3' ' N ' ' A' ' 36' ' ' THR . 9.7 tptt 44.74 -96.63 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.47 1.106 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.48 HG22 ' OG1' ' A' ' 38' ' ' THR . 2.7 m -45.95 161.71 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.37 -179.986 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 37' ' ' VAL . . . . . 0.403 ' O ' ' C ' ' A' ' 38' ' ' THR . 0.3 OUTLIER -109.29 -18.83 7.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.434 1.084 . . . . 0.0 109.3 179.98 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 38' ' ' THR . . . . . 0.48 ' OG1' HG22 ' A' ' 36' ' ' THR . 0.5 OUTLIER -37.76 148.0 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.459 1.099 . . . . 0.0 110.387 179.991 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.72 176.11 4.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.552 1.157 . . . . 0.0 109.293 180.0 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.9 mt -126.53 70.26 1.25 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.33 179.974 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.4 pttp -51.88 176.75 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 -179.991 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -170.65 162.62 7.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 -179.961 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 118.84 110.01 2.39 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.509 1.131 . . . . 0.0 110.987 -179.996 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 4.8 tt0 -168.63 132.81 1.54 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 0.775 . . . . 0.0 110.263 179.956 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 109.312 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.4 mpp? . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.468 0.175 . . . . 0.0 111.043 . . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 2' ' ' PHE . . . . . 0.59 ' CZ ' ' O ' ' A' ' 3' ' ' ILE . 16.5 t80 55.79 163.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 111.006 179.977 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.59 ' O ' ' CZ ' ' A' ' 2' ' ' PHE . 2.6 mm -125.98 138.85 53.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.28 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 67.8 p-90 -108.71 -23.63 11.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 108.039 179.985 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.508 ' OG1' HG23 ' A' ' 3' ' ' ILE . 67.5 p -39.03 -52.79 1.82 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.436 1.085 . . . . 0.0 110.39 179.995 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 37.3 t -174.96 109.35 0.11 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.129 . . . . 0.0 110.018 179.998 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -38.51 -90.42 0.01 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.541 1.15 . . . . 0.0 110.98 -179.953 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.405 ' HB3' ' NH1' ' A' ' 8' ' ' ARG . 1.5 ptp180 -59.19 133.76 56.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 0.753 . . . . 0.0 110.286 -179.983 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.553 HG22 ' H ' ' A' ' 10' ' ' SER . 2.0 m -82.8 -157.82 0.24 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.443 1.09 . . . . 0.0 110.417 179.973 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 10' ' ' SER . . . . . 0.553 ' H ' HG22 ' A' ' 9' ' ' THR . 75.6 m -80.92 -174.41 4.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.978 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 23.5 m -76.24 -96.03 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.538 1.149 . . . . 0.0 109.999 179.995 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 1.4 m 70.25 7.63 6.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.15 . . . . 0.0 110.009 -179.976 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.618 ' CE2' ' CG ' ' A' ' 14' ' ' ARG . 28.2 p90 -118.41 -46.11 2.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 110.993 179.994 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.618 ' CG ' ' CE2' ' A' ' 13' ' ' TYR . 5.0 mmm-85 -97.3 -30.37 13.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.291 -179.985 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -49.53 -23.56 1.67 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.576 1.172 . . . . 0.0 109.591 179.982 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -91.14 133.98 34.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -85.3 -90.05 0.1 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.132 . . . . 0.0 110.312 179.965 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.522 ' HA ' ' CG2' ' A' ' 21' ' ' ILE . 15.9 mttt -86.44 16.17 4.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.534 1.146 . . . . 0.0 109.342 179.971 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -102.68 -5.56 23.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 110.326 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.44 ' HA ' ' CE2' ' A' ' 22' ' ' TYR . 10.4 t-20 -118.34 29.55 7.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 179.97 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 1.043 HD13 ' N ' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -99.89 -29.11 3.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.339 179.946 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 1.043 ' N ' HD13 ' A' ' 21' ' ' ILE . 47.6 p90 -46.67 -46.21 19.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 110.989 -179.955 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.653 ' N ' ' CD1' ' A' ' 22' ' ' TYR . 0.1 OUTLIER -65.57 -21.83 66.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 110.309 -179.994 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.463 ' N ' ' O ' ' A' ' 21' ' ' ILE . 2.2 tttt -68.02 -62.26 1.49 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 109.33 179.971 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.449 HD11 HG12 ' A' ' 21' ' ' ILE . 1.9 mp -45.48 -46.76 4.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.319 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 2.3 mtp180 -63.79 -31.68 72.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 110.296 179.968 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.986 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.4 OUTLIER -72.81 -20.65 61.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.105 . . . . 0.0 109.34 179.967 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.487 ' CE1' ' CD ' ' A' ' 33' ' ' LYS . 0.1 OUTLIER -83.72 -11.31 57.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.564 1.165 . . . . 0.0 109.6 179.991 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -104.11 -25.7 12.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.512 1.133 . . . . 0.0 109.328 179.981 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.986 HD12 ' HA ' ' A' ' 27' ' ' ASP . 8.7 mt -64.63 -12.06 41.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.107 . . . . 0.0 109.299 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.608 HD12 ' O ' ' A' ' 27' ' ' ASP . 0.7 OUTLIER -104.46 -133.27 0.31 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.99 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -115.4 -13.62 11.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.487 ' CD ' ' CE1' ' A' ' 28' ' ' HIS . 4.7 mttp -45.83 -34.12 3.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.327 179.953 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.405 ' NH2' ' HB3' ' A' ' 28' ' ' HIS . 3.5 mtt-85 -139.15 -70.01 0.42 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 110.297 179.99 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.488 ' HG3' ' N ' ' A' ' 36' ' ' THR . 15.5 tptt 57.41 161.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.303 -179.944 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.488 ' N ' ' HG3' ' A' ' 35' ' ' LYS . 13.5 t -149.22 178.89 8.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 110.379 179.996 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 37' ' ' VAL . . . . . 0.541 HG22 ' N ' ' A' ' 38' ' ' THR . 8.5 p -73.06 169.12 1.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.336 179.972 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 38' ' ' THR . . . . . 0.541 ' N ' HG22 ' A' ' 37' ' ' VAL . 1.6 m -49.24 170.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 110.439 179.948 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.79 175.12 4.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -179.956 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.2 mt -107.65 87.65 2.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 109.264 -179.988 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 10.0 pttt -51.86 177.25 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.344 179.98 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -170.56 137.72 1.4 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.45 1.094 . . . . 0.0 109.322 179.981 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -163.38 -61.74 0.02 OUTLIER Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.545 1.153 . . . . 0.0 111.006 179.997 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 16.9 tt0 62.41 149.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 0.775 . . . . 0.0 110.276 179.952 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 10.5 p30 . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 109.252 -179.99 . . . . . . . . 0 0 . 1 . 023 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.458 ' O ' ' N ' ' A' ' 3' ' ' ILE . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.496 0.189 . . . . 0.0 111.034 . . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 2' ' ' PHE . . . . . 0.4 ' O ' ' C ' ' A' ' 3' ' ' ILE . 14.7 t80 38.32 29.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 110.975 179.959 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.458 ' N ' ' O ' ' A' ' 1' ' ' MET . 1.0 OUTLIER -39.75 136.59 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 0.0 109.333 -179.981 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 69.4 p-90 -116.1 -41.16 3.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 107.981 -179.958 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.671 HG23 ' H ' ' A' ' 6' ' ' SER . 0.1 OUTLIER -42.75 -86.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 0.0 110.398 -179.968 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.671 ' H ' HG23 ' A' ' 5' ' ' THR . 0.3 OUTLIER 48.32 96.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 110.016 -179.984 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -87.84 -125.05 2.15 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.436 1.085 . . . . 0.0 110.996 179.971 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.81 119.45 20.6 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.505 0.767 . . . . 0.0 110.308 179.978 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.593 HG22 ' H ' ' A' ' 10' ' ' SER . 2.2 m -82.94 -157.9 0.25 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 110.415 179.97 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 10' ' ' SER . . . . . 0.593 ' H ' HG22 ' A' ' 9' ' ' THR . 33.4 m -83.69 170.81 13.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 109.97 -179.978 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.68 -96.15 0.05 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 110.026 -179.988 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 2.3 t 70.72 6.89 6.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 110.007 179.988 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.605 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 27.3 p90 -118.37 -46.07 2.6 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 111.016 179.958 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.605 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -97.72 -27.0 14.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.102 . . . . 0.0 110.302 -179.989 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 1.1 m170 -50.8 -26.61 5.91 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 109.598 179.977 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.408 ' CB ' ' HB2' ' A' ' 19' ' ' ARG . 0.0 OUTLIER -95.3 141.94 28.29 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.519 1.137 . . . . 0.0 109.344 179.959 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 6.8 mm-40 -85.19 -94.93 0.07 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.54 1.15 . . . . 0.0 110.337 179.99 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.652 ' HE2' HG21 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -85.16 8.06 19.59 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 109.327 179.983 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.499 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 3.1 mtp180 -83.11 -12.75 56.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 110.271 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 14.8 t-20 -101.97 24.43 10.03 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.575 1.172 . . . . 0.0 109.311 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 1.047 HD12 ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -87.78 -49.4 14.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.506 1.129 . . . . 0.0 109.297 179.983 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 1.047 ' N ' HD12 ' A' ' 21' ' ' ILE . 7.6 p90 -45.82 -40.46 9.79 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.534 1.146 . . . . 0.0 111.031 179.967 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.499 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 5.3 tt0 -73.71 -27.23 61.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.508 1.13 . . . . 0.0 110.296 179.99 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.1 OUTLIER -67.18 -68.02 0.41 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 -179.996 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.953 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.4 mp -46.98 -49.69 6.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 179.98 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -53.84 -26.66 25.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 110.269 -179.94 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.458 ' HA ' HD12 ' A' ' 30' ' ' LEU . 3.0 t0 -77.36 -20.43 54.79 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.556 1.16 . . . . 0.0 109.317 179.997 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.4 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -89.63 -21.87 22.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.613 -179.999 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -78.93 -27.2 43.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 109.336 179.978 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.458 HD12 ' HA ' ' A' ' 27' ' ' ASP . 55.1 mt -56.27 -30.21 62.15 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 0.0 109.273 -179.984 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -93.81 15.49 16.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 109.306 -179.995 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.462 ' HA ' ' CB ' ' A' ' 35' ' ' LYS . 0.1 OUTLIER -111.31 -18.86 12.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.11 . . . . 0.0 109.28 -179.989 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.5 mttt -43.34 -31.67 0.69 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.138 . . . . 0.0 109.325 179.998 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 7.8 mtp180 -105.24 -25.48 12.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 110.3 179.957 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.462 ' CB ' ' HA ' ' A' ' 32' ' ' ASP . 2.7 tttt -63.85 -73.66 0.11 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.115 . . . . 0.0 109.276 179.972 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.744 HG22 ' H ' ' A' ' 37' ' ' VAL . 5.1 m 37.96 -159.52 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.522 1.139 . . . . 0.0 110.383 -179.979 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 37' ' ' VAL . . . . . 0.744 ' H ' HG22 ' A' ' 36' ' ' THR . 5.1 p -80.58 178.64 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 -179.96 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 38' ' ' THR . . . . . 0.703 ' H ' HG22 ' A' ' 37' ' ' VAL . 1.3 m 38.1 -160.09 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 110.366 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.482 ' H ' HG22 ' A' ' 38' ' ' THR . . . 57.55 162.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.337 -179.997 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.3 mt 42.28 89.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 -179.983 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 5.3 pttt -51.9 176.35 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.32 179.992 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -170.61 179.86 3.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.309 -179.979 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -115.6 -77.68 0.71 Allowed Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.477 1.11 . . . . 0.0 111.007 179.987 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 175.97 144.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 0.789 . . . . 0.0 110.304 179.973 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.577 1.173 . . . . 0.0 109.278 179.998 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.492 0.186 . . . . 0.0 111.01 . . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -102.28 -175.26 2.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 111.0 -179.994 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.913 HD13 ' N ' ' A' ' 4' ' ' TRP . 0.0 OUTLIER -125.77 136.69 60.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.35 179.942 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.913 ' N ' HD13 ' A' ' 3' ' ' ILE . 3.3 p-90 -133.51 147.53 51.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 107.984 -179.989 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.859 HG23 ' O ' ' A' ' 4' ' ' TRP . 0.6 OUTLIER -166.99 129.07 1.7 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.123 . . . . 0.0 110.439 179.95 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 64.57 110.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.99 -179.986 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -39.26 -60.83 1.57 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.539 1.149 . . . . 0.0 110.971 179.998 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 38.2 mtt180 -65.69 136.24 56.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 0.786 . . . . 0.0 110.314 -179.993 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.4 p -107.1 -167.74 1.31 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 110.371 -179.992 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 5.0 m -74.06 169.62 17.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.133 . . . . 0.0 110.003 179.992 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -85.02 -4.86 59.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.45 1.094 . . . . 0.0 110.061 179.976 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 66.4 m -88.85 41.36 1.02 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.527 1.142 . . . . 0.0 109.989 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.609 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 19.5 p90 -115.03 -46.11 2.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 110.998 179.979 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.609 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -97.2 -27.89 14.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 110.296 -179.99 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 15' ' ' HIS . . . . . 0.409 ' O ' ' C ' ' A' ' 16' ' ' ASP . 0.2 OUTLIER -47.68 -55.66 8.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 109.621 179.953 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.444 ' CB ' ' HB2' ' A' ' 19' ' ' ARG . 0.0 OUTLIER -39.0 138.98 0.51 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 109.279 -179.991 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -85.61 -88.18 0.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.142 . . . . 0.0 110.27 179.998 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.789 ' O ' HD11 ' A' ' 21' ' ' ILE . 1.3 mttt -86.08 13.87 7.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 109.33 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.444 ' HB2' ' CB ' ' A' ' 16' ' ' ASP . 4.6 mtp180 -100.16 -11.19 20.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.325 179.991 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 9.2 t30 -117.33 32.93 5.88 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.918 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -111.6 -27.19 2.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 179.972 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.782 ' N ' HD12 ' A' ' 21' ' ' ILE . 30.2 p90 -47.46 -40.69 18.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 111.013 179.991 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.497 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 3.4 tp60 -75.22 -22.19 58.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.12 . . . . 0.0 110.287 179.993 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.0 OUTLIER -72.21 -66.73 0.61 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 109.294 -179.993 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.918 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -40.13 -55.97 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.286 179.973 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 26' ' ' ARG . . . . . 0.446 ' O ' ' N ' ' A' ' 29' ' ' ASP . 0.0 OUTLIER -40.03 -56.02 1.94 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 -179.994 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.518 ' HA ' HD12 ' A' ' 30' ' ' LEU . 10.6 t70 -47.66 -36.21 10.71 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.749 ' HA ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -60.47 -35.22 75.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 109.635 -179.98 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.446 ' N ' ' O ' ' A' ' 26' ' ' ARG . 4.0 t70 -64.11 -33.43 75.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 109.261 -179.994 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.518 HD12 ' HA ' ' A' ' 27' ' ' ASP . 33.8 mt -54.29 -20.45 7.14 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.317 -179.968 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.749 HD12 ' HA ' ' A' ' 28' ' ' HIS . 0.7 OUTLIER -89.93 16.31 8.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.33 179.991 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.438 ' N ' ' O ' ' A' ' 29' ' ' ASP . 0.1 OUTLIER -58.6 -20.73 49.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 0.0 109.305 -179.982 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -54.3 -34.1 60.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 109.258 -179.936 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 39.3 mtp180 -71.03 -69.0 0.4 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 -180.0 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 14.7 tttt -46.65 -64.04 0.86 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 109.283 -179.964 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 93.4 m -57.29 167.41 0.94 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 110.379 -179.971 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 37' ' ' VAL . . . . . 0.543 HG22 ' N ' ' A' ' 38' ' ' THR . 7.1 p -113.52 168.66 5.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 109.305 -179.971 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 38' ' ' THR . . . . . 0.543 ' N ' HG22 ' A' ' 37' ' ' VAL . 1.7 m -47.57 175.17 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 110.366 -179.996 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.72 156.3 5.14 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.321 179.999 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.4 mt -116.68 65.2 0.71 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.308 -180.0 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -51.86 178.06 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.555 1.16 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -45.22 123.96 4.36 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.502 1.127 . . . . 0.0 109.325 179.976 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -50.87 -83.48 0.03 OUTLIER Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.534 1.146 . . . . 0.0 111.012 179.97 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 33.2 mt-10 47.21 83.81 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 0.774 . . . . 0.0 110.306 -179.997 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.289 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.627 ' O ' HD11 ' A' ' 21' ' ' ILE . 13.0 mtmt . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -101.21 -12.01 19.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.149 . . . . 0.0 110.288 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 27.2 m120 -122.15 36.62 4.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 109.254 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.827 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -108.92 -30.35 2.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.141 . . . . 0.0 109.322 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.794 ' H ' HD12 ' A' ' 21' ' ' ILE . 30.8 p90 -54.15 -44.5 71.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.15 . . . . 0.0 110.951 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.563 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.6 OUTLIER -69.24 -8.25 44.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 110.334 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 27' ' ' ASP . 1.1 ttpt -86.29 -64.37 1.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.827 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.85 -49.96 6.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.122 . . . . 0.0 109.314 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.9 mtp180 -54.33 -26.9 32.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.282 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.448 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER -76.23 -20.5 57.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.284 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -85.67 -19.7 30.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 109.583 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.29 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.614 ' HE2' HG21 ' A' ' 21' ' ' ILE . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.502 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 2.5 mtp180 -82.87 -12.74 57.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 110.317 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 24.2 t-20 -101.89 24.44 9.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.102 . . . . 0.0 109.304 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 1.063 HD12 ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -87.73 -49.33 14.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.326 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 1.063 ' N ' HD12 ' A' ' 21' ' ' ILE . 7.6 p90 -46.01 -40.44 10.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 110.987 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.505 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 3.6 tp-100 -73.74 -26.65 60.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 110.316 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.0 OUTLIER -67.82 -68.05 0.41 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.59 1.181 . . . . 0.0 109.293 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.936 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.4 mp -47.1 -49.46 7.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.456 1.098 . . . . 0.0 109.289 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 2.4 mtp180 -53.42 -26.49 20.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 110.337 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.431 ' N ' ' O ' ' A' ' 24' ' ' LYS . 1.4 t0 -80.51 -20.83 42.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.476 1.11 . . . . 0.0 109.248 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . 0.416 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -74.49 -42.23 59.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 109.597 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 32.8 t70 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.334 179.982 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.86 ' O ' HD11 ' A' ' 21' ' ' ILE . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.311 -0.625 . . . . 0.0 109.311 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.2 mtm-85 -104.1 -10.54 17.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.152 . . . . 0.0 110.267 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.435 ' O ' ' CG ' ' A' ' 20' ' ' ASN . 1.4 p30 -114.73 25.12 11.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 109.334 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.892 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -106.04 -27.91 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 109.324 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.776 ' N ' HD12 ' A' ' 21' ' ' ILE . 24.4 p90 -50.68 -42.31 56.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.948 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.525 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 5.9 tt0 -71.89 -16.4 62.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 110.332 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 27' ' ' ASP . 1.7 tptt -78.33 -66.94 0.79 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 109.297 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.892 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.86 -49.88 6.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.49 -26.63 21.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.304 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.451 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.8 OUTLIER -77.57 -20.67 53.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 109.304 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . 0.42 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -103.77 -0.23 29.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 0.0 109.605 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 1.5 mttp . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.505 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 6.6 mtm180 -83.31 -12.93 56.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.282 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 50.1 t30 -101.97 24.68 9.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 109.278 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 1.031 HD12 ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -88.14 -49.46 14.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 109.315 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 1.031 ' N ' HD12 ' A' ' 21' ' ' ILE . 7.8 p90 -45.6 -40.47 8.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 111.001 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.506 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -73.58 -28.11 61.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.135 . . . . 0.0 110.287 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 21' ' ' ILE . 1.1 tttt -66.13 -67.77 0.42 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.273 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.948 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.4 mp -47.08 -49.54 7.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 0.0 109.323 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -53.25 -26.24 17.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 110.305 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.426 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.4 OUTLIER -79.04 -22.03 45.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.243 -179.965 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . 0.404 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -87.42 -21.19 25.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 109.565 -179.942 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.759 ' O ' HD11 ' A' ' 21' ' ' ILE . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -98.14 -11.86 22.38 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 0.0 110.314 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 7.2 t-20 -123.35 38.86 4.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.824 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -111.9 -32.0 2.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.497 1.123 . . . . 0.0 109.328 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.819 ' H ' HD12 ' A' ' 21' ' ' ILE . 25.3 p90 -53.6 -44.25 69.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 110.976 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.565 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 1.1 tt0 -68.95 -10.23 56.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 110.337 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.2 OUTLIER -83.92 -64.34 1.18 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.108 . . . . 0.0 109.289 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.824 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.89 -49.91 6.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 109.328 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.73 -26.66 24.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.098 . . . . 0.0 110.306 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.449 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.4 OUTLIER -76.02 -20.84 57.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 179.954 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -84.39 -27.21 27.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.476 1.11 . . . . 0.0 109.582 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 109.331 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.639 ' O ' HD11 ' A' ' 21' ' ' ILE . 10.0 mttt . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -100.95 -11.77 19.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 110.343 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.444 ' ND2' ' O ' ' A' ' 20' ' ' ASN . 6.9 p-10 -122.36 36.67 4.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 0.0 109.305 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.827 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -108.99 -30.46 2.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.344 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.786 ' H ' HD12 ' A' ' 21' ' ' ILE . 30.5 p90 -54.16 -44.42 71.44 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.102 . . . . 0.0 111.003 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.557 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 7.7 tt0 -69.39 -8.5 47.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 110.289 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -85.94 -64.33 1.17 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.827 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.88 -49.86 6.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -53.27 -26.58 18.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.534 1.146 . . . . 0.0 110.321 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.448 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER -80.63 -21.16 41.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 0.0 109.331 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . 0.402 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -87.12 -17.31 33.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 109.624 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.781 ' O ' HD11 ' A' ' 21' ' ' ILE . 13.8 mttt . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 5.4 mtp180 -97.94 -11.77 22.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 0.0 110.258 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 18.2 t30 -123.62 39.04 4.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.282 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.847 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -112.15 -31.98 2.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.566 1.166 . . . . 0.0 109.273 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.817 ' H ' HD12 ' A' ' 21' ' ' ILE . 26.7 p90 -51.79 -42.49 62.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 110.963 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.538 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 2.3 tt0 -75.03 -1.72 24.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -94.97 -63.91 1.12 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 109.3 -179.964 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.847 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -44.42 -59.69 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.31 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -52.84 -26.5 14.79 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.107 . . . . 0.0 110.337 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.6 OUTLIER -77.0 -24.01 52.22 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . 0.422 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -67.8 -33.79 75.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.584 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 20.3 t70 . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.494 1.121 . . . . 0.0 109.277 -179.999 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.849 ' O ' HD11 ' A' ' 21' ' ' ILE . 4.1 mttt . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -100.88 -11.26 19.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.292 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.437 ' OD1' ' C ' ' A' ' 20' ' ' ASN . 20.8 p-10 -119.79 35.39 4.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.862 HD12 ' H ' ' A' ' 22' ' ' TYR . 1.1 pp -107.09 -37.75 3.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 0.0 109.297 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.862 ' H ' HD12 ' A' ' 21' ' ' ILE . 6.9 p90 -49.03 -45.36 42.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.544 1.152 . . . . 0.0 111.051 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.63 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -39.9 -28.73 0.05 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 0.0 110.318 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.456 ' O ' ' N ' ' A' ' 27' ' ' ASP . 12.6 tptt -81.68 -69.4 0.62 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.456 1.097 . . . . 0.0 109.276 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . . . . . . . . . 1.7 mp -46.36 -49.57 5.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.319 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -55.82 -28.48 56.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.567 1.167 . . . . 0.0 110.308 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.456 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.5 OUTLIER -74.69 -24.67 58.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 109.357 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -66.98 -31.44 72.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.631 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 4.2 t70 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 180.0 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.827 ' O ' HD11 ' A' ' 21' ' ' ILE . 2.0 mtmt . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -103.83 -11.84 17.29 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.12 . . . . 0.0 110.284 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.414 ' O ' ' CG ' ' A' ' 20' ' ' ASN . 1.5 p30 -112.16 22.98 14.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.337 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.913 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -106.53 -23.57 4.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.813 ' N ' HD12 ' A' ' 21' ' ' ILE . 26.0 p90 -45.81 -40.66 10.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.456 1.098 . . . . 0.0 111.017 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.49 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 33.5 tp60 -75.17 -25.71 58.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 0.0 110.298 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.466 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.0 OUTLIER -67.83 -63.02 1.14 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 109.35 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.913 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.1 mp -46.77 -49.53 6.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.122 . . . . 0.0 109.303 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -56.39 -27.65 56.93 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.085 . . . . 0.0 110.295 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.4 OUTLIER -73.5 -21.02 60.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 109.276 -179.994 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -81.39 -27.14 34.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.575 1.172 . . . . 0.0 109.629 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.4 t70 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.287 -179.996 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.643 ' O ' HD11 ' A' ' 21' ' ' ILE . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -100.9 -11.66 19.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.303 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 4.2 t-20 -122.4 36.75 4.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.28 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.823 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -109.1 -30.69 2.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 109.233 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.795 ' H ' HD12 ' A' ' 21' ' ' ILE . 28.0 p90 -54.03 -44.5 71.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 111.025 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.566 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.1 OUTLIER -69.5 -7.45 38.21 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 110.309 179.959 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.1 OUTLIER -87.2 -64.25 1.18 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.823 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.82 -49.98 6.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.37 -26.63 20.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 110.307 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.448 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.7 OUTLIER -80.96 -21.14 40.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.315 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . 0.4 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -86.44 -19.81 29.08 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.461 1.1 . . . . 0.0 109.592 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.448 1.092 . . . . 0.0 109.322 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.499 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -83.16 -12.81 56.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.315 179.997 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 65.5 t30 -102.03 24.64 9.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 1.052 HD12 ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -88.03 -49.21 14.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.299 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 1.052 ' N ' HD12 ' A' ' 21' ' ' ILE . 7.8 p90 -45.95 -40.5 10.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 1.1 . . . . 0.0 110.972 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.503 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.6 OUTLIER -73.64 -26.67 60.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.15 . . . . 0.0 110.249 -179.958 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' ILE . 1.1 ttpm? -67.24 -66.71 0.52 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 109.318 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.926 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.4 mp -46.92 -49.58 6.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 109.265 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.2 mtp180 -55.23 -27.33 45.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 0.0 110.338 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.445 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.6 OUTLIER -74.22 -19.24 60.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.282 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -99.95 -3.43 32.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.127 . . . . 0.0 109.616 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.1 t70 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.326 179.97 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.617 ' O ' HD11 ' A' ' 21' ' ' ILE . 28.2 mttt . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -101.31 -12.06 18.95 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 110.26 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 50.7 t30 -122.15 36.6 4.59 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 0.0 109.344 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.838 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -108.96 -30.09 2.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.558 1.161 . . . . 0.0 109.29 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.786 ' H ' HD12 ' A' ' 21' ' ' ILE . 29.4 p90 -52.26 -43.38 64.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 111.04 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.543 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -70.76 -11.45 60.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 110.251 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.447 ' O ' ' N ' ' A' ' 27' ' ' ASP . 4.3 tttt -82.8 -63.98 1.26 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.567 1.167 . . . . 0.0 109.309 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.838 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.1 mp -46.82 -50.47 5.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.157 . . . . 0.0 109.267 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -54.15 -26.89 30.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.533 1.146 . . . . 0.0 110.312 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' LYS . 1.2 t0 -74.97 -18.66 60.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 109.271 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -82.13 -40.1 22.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.612 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.639 ' O ' HD11 ' A' ' 21' ' ' ILE . 3.5 mtmt . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -100.79 -11.63 19.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 110.304 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 39.7 t30 -122.5 36.76 4.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.825 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -109.2 -30.43 2.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.114 . . . . 0.0 109.341 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.797 ' H ' HD12 ' A' ' 21' ' ' ILE . 33.7 p90 -53.91 -44.42 70.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.132 . . . . 0.0 111.022 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.556 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.1 OUTLIER -69.84 -6.9 35.64 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 0.0 110.274 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.45 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -87.85 -64.29 1.17 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.113 . . . . 0.0 109.28 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.825 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.8 -49.99 6.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 109.29 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -54.33 -27.03 33.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 110.288 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.45 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER -77.16 -17.47 58.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.271 -179.926 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -86.97 -25.33 24.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.565 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.13 . . . . 0.0 109.292 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.592 ' O ' HD11 ' A' ' 21' ' ' ILE . 18.2 mttt . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.431 ' HB3' ' NH1' ' A' ' 19' ' ' ARG . 1.9 mtm105 -114.88 -16.67 11.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 110.276 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 18.1 t-20 -109.68 27.95 9.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.34 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.91 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -108.11 -29.7 2.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.108 . . . . 0.0 109.306 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.77 ' H ' HD12 ' A' ' 21' ' ' ILE . 15.4 p90 -47.57 -41.23 21.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 110.959 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.516 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -73.34 -22.05 60.4 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.563 1.165 . . . . 0.0 110.313 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' ILE . 1.0 OUTLIER -72.11 -65.7 0.74 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 179.978 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.91 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.76 -49.97 6.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.335 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -54.5 -27.06 35.32 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.497 1.123 . . . . 0.0 110.296 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.441 ' N ' ' O ' ' A' ' 24' ' ' LYS . 2.0 t0 -76.93 -18.47 58.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -89.12 -42.53 11.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 109.617 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 109.353 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.569 ' O ' HD11 ' A' ' 21' ' ' ILE . 2.5 mttp . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 2.3 mtp180 -115.53 -17.52 11.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.556 1.16 . . . . 0.0 110.293 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 59.5 t30 -109.21 28.08 8.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 109.292 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.909 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -108.35 -29.73 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 109.326 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.766 ' H ' HD12 ' A' ' 21' ' ' ILE . 14.6 p90 -47.27 -41.06 18.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 111.04 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.52 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.7 OUTLIER -73.59 -22.56 60.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.246 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.457 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.8 OUTLIER -71.38 -65.36 0.76 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 0.0 109.314 -179.992 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.909 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.94 -49.68 6.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.305 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -53.93 -26.79 27.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 110.316 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.448 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.7 OUTLIER -77.65 -19.81 54.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.282 -179.987 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -83.94 -27.68 28.37 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.108 . . . . 0.0 109.607 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.451 ' O ' ' CG1' ' A' ' 21' ' ' ILE . 7.6 mtmt . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.427 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 1.9 mtp180 -79.7 -11.74 59.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 110.261 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 59.2 t30 -100.81 22.73 11.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 109.249 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 1.025 HD12 ' N ' ' A' ' 22' ' ' TYR . 2.6 pp -85.84 -54.1 9.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 109.326 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 1.025 ' N ' HD12 ' A' ' 21' ' ' ILE . 6.1 p90 -48.67 -37.49 18.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 111.041 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.483 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 1.7 tm0? -36.37 -30.64 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.481 1.113 . . . . 0.0 110.302 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.507 ' N ' ' O ' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -102.2 -69.22 0.79 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.556 1.16 . . . . 0.0 109.264 -179.973 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.886 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.5 mp -43.55 -64.8 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.127 . . . . 0.0 109.263 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.47 -23.8 4.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.108 . . . . 0.0 110.274 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.468 ' CB ' ' O ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER -74.63 -26.95 60.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.097 . . . . 0.0 109.29 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . 0.444 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -85.22 -21.82 28.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.447 1.092 . . . . 0.0 109.595 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.1 t0 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 -179.997 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.567 ' O ' HD11 ' A' ' 21' ' ' ILE . 3.6 mttt . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -115.94 -17.09 11.04 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 110.319 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 20.3 t-20 -109.57 27.92 9.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.882 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -108.28 -29.71 2.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.585 1.178 . . . . 0.0 109.335 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.776 ' H ' HD12 ' A' ' 21' ' ' ILE . 14.5 p90 -47.96 -41.56 25.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 110.957 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.519 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 27.8 tp60 -72.67 -20.68 61.2 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.116 . . . . 0.0 110.309 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.446 ' N ' ' O ' ' A' ' 21' ' ' ILE . 10.2 tttm -73.25 -64.66 0.93 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.882 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.85 -49.92 6.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -54.9 -27.1 40.44 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.296 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.437 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.5 OUTLIER -79.6 -17.71 53.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.336 179.952 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -96.02 -11.5 26.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.575 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.2 t70 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 0.0 109.309 179.983 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.964 ' O ' HD11 ' A' ' 21' ' ' ILE . 23.3 mttt . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.432 ' O ' ' CD1' ' A' ' 22' ' ' TYR . 1.4 mtp85 -108.84 -10.17 15.13 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.527 1.142 . . . . 0.0 110.329 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.447 ' CG ' ' O ' ' A' ' 20' ' ' ASN . 1.1 p30 -113.22 26.35 10.53 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.506 1.129 . . . . 0.0 109.258 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.964 HD11 ' O ' ' A' ' 18' ' ' LYS . 1.1 pp -106.71 -36.73 3.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.872 ' H ' HD12 ' A' ' 21' ' ' ILE . 14.0 p90 -52.33 -43.71 64.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 0.0 111.007 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.574 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 30.5 tt0 -64.48 -30.4 71.43 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 110.321 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.458 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -58.49 -60.8 3.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.47 1.106 . . . . 0.0 109.321 179.968 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.593 HD12 ' HA ' ' A' ' 22' ' ' TYR . 2.3 mt -42.91 -56.7 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.34 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -59.18 -30.39 68.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.505 1.128 . . . . 0.0 110.293 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.458 ' N ' ' O ' ' A' ' 24' ' ' LYS . 5.8 t0 -68.51 -26.65 65.55 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.557 1.161 . . . . 0.0 109.258 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -73.97 -41.72 61.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.627 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 109.298 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.76 ' O ' HG23 ' A' ' 21' ' ' ILE . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.506 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 4.7 mtp180 -67.23 -9.03 36.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.313 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 61.0 t30 -101.3 22.17 12.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.552 1.158 . . . . 0.0 109.311 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 1.05 HD12 ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -84.64 -50.04 15.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 1.05 ' N ' HD12 ' A' ' 21' ' ' ILE . 7.0 p90 -46.26 -39.87 10.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 111.02 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.495 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 14.9 tt0 -74.78 -25.98 59.44 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.456 1.098 . . . . 0.0 110.282 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.454 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.0 OUTLIER -68.74 -67.75 0.45 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.956 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.3 mp -47.08 -49.45 7.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 -179.943 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -53.48 -26.56 21.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.464 1.102 . . . . 0.0 110.319 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.437 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.6 OUTLIER -79.55 -20.68 46.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 109.249 -179.949 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . 0.4 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -83.73 -23.98 31.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 109.607 179.987 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 109.289 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.761 ' O ' HD12 ' A' ' 21' ' ' ILE . 3.2 mtmt . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.474 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -95.06 -5.65 43.89 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.445 1.091 . . . . 0.0 110.344 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 50.0 t30 -114.15 28.26 8.88 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.497 1.123 . . . . 0.0 109.309 179.936 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.931 HD13 ' N ' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -109.86 -36.79 3.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 -179.965 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.931 ' N ' HD13 ' A' ' 21' ' ' ILE . 28.8 p90 -41.39 -46.2 3.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 110.997 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.564 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 11.1 tt0 -60.37 -37.9 82.22 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 110.324 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.472 ' N ' ' O ' ' A' ' 21' ' ' ILE . 10.9 tttt -53.42 -72.37 0.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.255 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.56 HD12 ' H ' ' A' ' 25' ' ' ILE . 2.9 mp -47.19 -48.3 8.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -55.66 -27.41 49.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 110.315 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.415 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.2 OUTLIER -79.98 -19.82 46.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 0.0 109.303 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -84.71 -13.82 50.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 109.598 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.306 179.971 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.64 ' O ' HD11 ' A' ' 21' ' ' ILE . 2.2 mtpt . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -101.07 -11.94 19.23 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 110.329 179.989 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.6 t-20 -122.12 36.6 4.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.305 -179.995 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.839 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -108.87 -30.56 2.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 109.28 -179.972 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.791 ' H ' HD12 ' A' ' 21' ' ' ILE . 33.0 p90 -53.69 -44.25 69.6 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.521 1.138 . . . . 0.0 111.028 -179.997 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.557 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 1.6 tt0 -69.81 -8.47 48.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.312 179.962 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -86.24 -64.34 1.17 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 179.988 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.839 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.84 -49.91 6.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.548 1.155 . . . . 0.0 109.294 179.962 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -53.73 -26.67 24.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.31 -179.982 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.449 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.6 OUTLIER -78.12 -20.59 51.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.276 179.972 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . 0.406 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -89.04 -13.29 39.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 0.0 109.589 -179.954 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 109.293 179.993 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.522 ' HA ' ' CG2' ' A' ' 21' ' ' ILE . 15.9 mttt . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.342 -0.614 . . . . 0.0 109.342 . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -102.68 -5.56 23.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 110.326 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.44 ' HA ' ' CE2' ' A' ' 22' ' ' TYR . 10.4 t-20 -118.34 29.55 7.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 179.97 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 1.043 HD13 ' N ' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -99.89 -29.11 3.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.339 179.946 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 1.043 ' N ' HD13 ' A' ' 21' ' ' ILE . 47.6 p90 -46.67 -46.21 19.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 110.989 -179.955 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.653 ' N ' ' CD1' ' A' ' 22' ' ' TYR . 0.1 OUTLIER -65.57 -21.83 66.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 110.309 -179.994 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.463 ' N ' ' O ' ' A' ' 21' ' ' ILE . 2.2 tttt -68.02 -62.26 1.49 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 109.33 179.971 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.449 HD11 HG12 ' A' ' 21' ' ' ILE . 1.9 mp -45.48 -46.76 4.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.319 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 2.3 mtp180 -63.79 -31.68 72.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 110.296 179.968 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.4 OUTLIER -72.81 -20.65 61.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.105 . . . . 0.0 109.34 179.967 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -83.72 -11.31 57.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.564 1.165 . . . . 0.0 109.6 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.512 1.133 . . . . 0.0 109.328 179.981 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.652 ' HE2' HG21 ' A' ' 21' ' ' ILE . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.499 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 3.1 mtp180 -83.11 -12.75 56.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 110.271 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 14.8 t-20 -101.97 24.43 10.03 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.575 1.172 . . . . 0.0 109.311 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 1.047 HD12 ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -87.78 -49.4 14.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.506 1.129 . . . . 0.0 109.297 179.983 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 1.047 ' N ' HD12 ' A' ' 21' ' ' ILE . 7.6 p90 -45.82 -40.46 9.79 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.534 1.146 . . . . 0.0 111.031 179.967 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.499 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 5.3 tt0 -73.71 -27.23 61.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.508 1.13 . . . . 0.0 110.296 179.99 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.1 OUTLIER -67.18 -68.02 0.41 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 -179.996 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.953 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.4 mp -46.98 -49.69 6.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 179.98 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -53.84 -26.66 25.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 110.269 -179.94 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.435 ' N ' ' O ' ' A' ' 24' ' ' LYS . 3.0 t0 -77.36 -20.43 54.79 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.556 1.16 . . . . 0.0 109.317 179.997 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . 0.4 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -89.63 -21.87 22.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.613 -179.999 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 109.336 179.978 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.789 ' O ' HD11 ' A' ' 21' ' ' ILE . 1.3 mttt . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 4.6 mtp180 -100.16 -11.19 20.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.325 179.991 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 9.2 t30 -117.33 32.93 5.88 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.918 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -111.6 -27.19 2.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 179.972 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.782 ' N ' HD12 ' A' ' 21' ' ' ILE . 30.2 p90 -47.46 -40.69 18.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 111.013 179.991 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.497 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 3.4 tp60 -75.22 -22.19 58.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.12 . . . . 0.0 110.287 179.993 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.0 OUTLIER -72.21 -66.73 0.61 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 109.294 -179.993 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.918 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -40.13 -55.97 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.286 179.973 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . 0.446 ' O ' ' N ' ' A' ' 29' ' ' ASP . 0.0 OUTLIER -40.03 -56.02 1.94 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 -179.994 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -47.66 -36.21 10.71 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.986 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . 0.554 ' CD2' ' N ' ' A' ' 29' ' ' ASP . 0.0 OUTLIER -60.47 -35.22 75.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 109.635 -179.98 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . 0.554 ' N ' ' CD2' ' A' ' 28' ' ' HIS . 4.0 t70 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 109.261 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 CA-C-O 120.48 0.181 . . . . 0.0 110.98 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -61.96 -168.87 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 111.041 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.496 ' HA ' HD13 ' A' ' 3' ' ' ILE . 0.2 OUTLIER -123.55 147.55 27.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 0.0 109.263 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.501 ' CE2' HG22 ' A' ' 5' ' ' THR . 40.4 p-90 -106.3 -25.1 12.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 108.047 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.501 HG22 ' CE2' ' A' ' 4' ' ' TRP . 12.0 p -76.27 -135.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 110.412 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 4.5 t 173.12 111.49 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 0.0 110.01 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 169.23 49.28 0.03 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.472 1.108 . . . . 0.0 110.994 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 19.7 ptt180 -46.95 137.55 7.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 0.763 . . . . 0.0 110.294 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.1 p -116.71 -167.92 1.37 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.456 1.098 . . . . 0.0 110.424 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 84.5 p -78.18 172.73 13.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.964 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 15.1 m -65.04 -96.38 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.148 . . . . 0.0 110.013 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 70.67 7.45 6.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 110.02 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.607 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 27.9 p90 -119.31 -46.16 2.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.09 . . . . 0.0 110.986 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.607 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 4.1 mtp180 -99.08 -28.03 13.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.132 . . . . 0.0 110.313 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . 0.445 ' O ' ' C ' ' A' ' 16' ' ' ASP . 10.3 m170 -61.5 -78.79 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.613 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.445 ' C ' ' O ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -36.94 133.27 0.62 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.489 1.118 . . . . 0.0 109.335 179.957 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -85.86 -27.59 24.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.294 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.627 ' O ' HD11 ' A' ' 21' ' ' ILE . 13.0 mtmt -81.05 4.36 20.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.288 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -101.21 -12.01 19.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.149 . . . . 0.0 110.288 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 27.2 m120 -122.15 36.62 4.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 109.254 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.827 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -108.92 -30.35 2.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.141 . . . . 0.0 109.322 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.794 ' H ' HD12 ' A' ' 21' ' ' ILE . 30.8 p90 -54.15 -44.5 71.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.15 . . . . 0.0 110.951 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.563 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.6 OUTLIER -69.24 -8.25 44.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 110.334 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 27' ' ' ASP . 1.1 ttpt -86.29 -64.37 1.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.827 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.85 -49.96 6.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.122 . . . . 0.0 109.314 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.9 mtp180 -54.33 -26.9 32.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.282 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.448 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER -76.23 -20.5 57.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.284 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -85.67 -19.7 30.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 109.583 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -77.28 -28.1 53.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.29 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 57.5 mt -56.48 -19.08 13.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.566 1.166 . . . . 0.0 109.303 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -106.59 15.28 25.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.445 ' O ' ' N ' ' A' ' 35' ' ' LYS . 0.3 OUTLIER -105.32 -15.16 15.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.528 1.142 . . . . 0.0 109.314 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.6 mttt -44.66 -31.01 1.03 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.309 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 9.2 mtp180 -88.62 -34.23 17.36 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.338 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 32' ' ' ASP . 0.5 OUTLIER -64.38 175.62 1.29 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.334 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 87.2 m -52.53 163.81 0.4 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.433 1.083 . . . . 0.0 110.378 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' VAL . . . . . 0.713 HG22 ' H ' ' A' ' 38' ' ' THR . 3.8 p -68.12 -178.7 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.143 . . . . 0.0 109.275 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' THR . . . . . 0.713 ' H ' HG22 ' A' ' 37' ' ' VAL . 1.6 m -49.8 154.58 1.02 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 110.375 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.7 157.09 5.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.133 . . . . 0.0 109.313 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.4 mt 43.53 91.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.32 178.28 2.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.15 . . . . 0.0 109.267 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -170.68 135.18 1.11 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 -179.913 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -163.12 -88.86 0.07 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.541 1.151 . . . . 0.0 110.996 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -146.09 134.28 21.66 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.43 0.723 . . . . 0.0 110.234 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.2 ttt . . . . . 0 N--CA 1.453 -0.284 0 CA-C-O 120.52 0.2 . . . . 0.0 110.975 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 35.9 t80 -177.48 142.74 0.34 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.098 . . . . 0.0 110.996 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.42 HD12 ' OG1' ' A' ' 5' ' ' THR . 2.1 tp -40.21 112.39 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 55.7 p-90 -107.37 -23.99 12.01 Favored 'General case' 0 C--N 1.326 -0.448 0 N-CA-C 107.97 -1.122 . . . . 0.0 107.97 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.42 ' OG1' HD12 ' A' ' 3' ' ' ILE . 2.3 p -69.69 -102.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 0.0 110.395 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 178.73 82.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.944 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 98.39 -73.06 0.58 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.524 1.14 . . . . 0.0 111.016 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.2 mpt_? -75.95 149.67 37.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.431 0.724 . . . . 0.0 110.306 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -116.71 -167.97 1.38 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 110.394 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 2.0 m -79.65 144.17 34.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 0.0 110.006 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -85.09 -4.87 59.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 109.999 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 3.0 m -88.3 42.11 1.05 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.523 1.139 . . . . 0.0 109.971 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.608 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 19.9 p90 -116.43 -46.19 2.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.997 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.608 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -98.82 -28.76 13.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 110.343 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . 0.412 ' O ' ' C ' ' A' ' 16' ' ' ASP . 20.1 m170 -59.75 -75.53 0.06 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 109.592 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.412 ' C ' ' O ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -38.88 142.06 0.24 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.307 -179.944 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 13.5 mt-10 -85.21 -95.67 0.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.298 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.614 ' HE2' HG21 ' A' ' 21' ' ' ILE . 0.2 OUTLIER -85.27 8.4 18.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 -179.99 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.502 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 2.5 mtp180 -82.87 -12.74 57.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 110.317 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 24.2 t-20 -101.89 24.44 9.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.102 . . . . 0.0 109.304 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 1.063 HD12 ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -87.73 -49.33 14.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.326 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 1.063 ' N ' HD12 ' A' ' 21' ' ' ILE . 7.6 p90 -46.01 -40.44 10.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 110.987 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.505 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 3.6 tp-100 -73.74 -26.65 60.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 110.316 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.0 OUTLIER -67.82 -68.05 0.41 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.59 1.181 . . . . 0.0 109.293 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.936 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.4 mp -47.1 -49.46 7.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.456 1.098 . . . . 0.0 109.289 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 2.4 mtp180 -53.42 -26.49 20.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 110.337 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.431 ' N ' ' O ' ' A' ' 24' ' ' LYS . 1.4 t0 -80.51 -20.83 42.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.476 1.11 . . . . 0.0 109.248 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.416 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -74.49 -42.23 59.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 109.597 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 32.8 t70 -48.7 -66.7 0.36 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.334 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.423 ' O ' ' C ' ' A' ' 31' ' ' LEU . 3.6 mt -65.65 -15.02 62.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.124 . . . . 0.0 109.299 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.423 ' C ' ' O ' ' A' ' 30' ' ' LEU . 0.2 OUTLIER 38.77 88.68 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.469 1.106 . . . . 0.0 109.329 -179.974 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -82.98 -17.24 44.14 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.523 1.139 . . . . 0.0 109.28 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -43.43 -31.61 0.72 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 109.331 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.447 ' O ' ' N ' ' A' ' 36' ' ' THR . 10.1 mtp180 -111.38 -23.82 10.56 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.536 1.147 . . . . 0.0 110.252 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.415 ' HG3' ' N ' ' A' ' 36' ' ' THR . 10.2 tptp 49.5 -94.25 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 1.109 . . . . 0.0 109.282 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.447 ' N ' ' O ' ' A' ' 34' ' ' ARG . 39.3 m -50.07 161.44 0.27 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.404 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' VAL . . . . . 0.536 HG22 ' N ' ' A' ' 38' ' ' THR . 7.3 p -112.83 168.39 5.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 109.288 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' THR . . . . . 0.536 ' N ' HG22 ' A' ' 37' ' ' VAL . 0.6 OUTLIER -77.72 -172.35 2.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 110.392 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.7 170.43 6.65 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.536 1.147 . . . . 0.0 109.308 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.5 mt -122.69 58.12 1.08 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.419 1.074 . . . . 0.0 109.265 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 3.7 mttt -53.65 175.68 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 109.276 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -62.72 179.47 0.35 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -136.66 -92.21 0.32 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.467 1.104 . . . . 0.0 111.051 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -179.37 132.0 0.11 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 0.758 . . . . 0.0 110.299 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 10.8 m-20 . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.284 -179.946 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 29.7 mtt . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.528 0.204 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 25.8 t80 -172.33 143.0 1.39 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 111.029 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.519 HG23 HG22 ' A' ' 5' ' ' THR . 1.1 mm -124.45 140.72 46.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 109.333 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 67.7 p-90 -108.95 -29.37 8.63 Favored 'General case' 0 C--N 1.324 -0.511 0 N-CA-C 107.955 -1.128 . . . . 0.0 107.955 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.519 HG22 HG23 ' A' ' 3' ' ' ILE . 2.0 t -49.74 -50.62 43.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.101 . . . . 0.0 110.4 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.488 ' N ' ' CG2' ' A' ' 5' ' ' THR . 0.4 OUTLIER -120.53 80.2 1.59 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 0.0 109.962 -179.923 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -38.09 -75.42 0.09 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.545 1.153 . . . . 0.0 110.991 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 6.2 mtt180 -74.55 135.37 42.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 0.799 . . . . 0.0 110.32 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.592 HG22 ' H ' ' A' ' 10' ' ' SER . 2.2 m -83.31 -158.06 0.27 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.157 . . . . 0.0 110.383 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . 0.592 ' H ' HG22 ' A' ' 9' ' ' THR . 85.6 p -84.27 -171.23 3.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 110.0 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 33.8 m -60.65 -96.24 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.525 1.141 . . . . 0.0 109.981 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 70.73 7.04 6.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.973 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.599 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 27.4 p90 -118.54 -46.11 2.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 110.992 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.599 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.4 OUTLIER -97.66 -26.87 14.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.32 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . 0.416 ' O ' ' C ' ' A' ' 16' ' ' ASP . 14.0 m170 -51.98 -64.32 0.85 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 109.591 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.465 ' CB ' ' HB2' ' A' ' 19' ' ' ARG . 0.0 OUTLIER -38.8 136.47 0.74 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 109.3 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.5 ' O ' ' ND2' ' A' ' 20' ' ' ASN . 0.7 OUTLIER -86.96 -82.98 0.2 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 110.308 -179.997 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.86 ' O ' HD11 ' A' ' 21' ' ' ILE . 0.5 OUTLIER -85.55 11.94 9.63 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.507 1.129 . . . . 0.0 109.311 179.976 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.465 ' HB2' ' CB ' ' A' ' 16' ' ' ASP . 1.2 mtm-85 -104.1 -10.54 17.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.152 . . . . 0.0 110.267 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.5 ' ND2' ' O ' ' A' ' 17' ' ' GLU . 1.4 p30 -114.73 25.12 11.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 109.334 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.892 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -106.04 -27.91 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 109.324 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.776 ' N ' HD12 ' A' ' 21' ' ' ILE . 24.4 p90 -50.68 -42.31 56.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.948 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.525 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 5.9 tt0 -71.89 -16.4 62.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 110.332 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 27' ' ' ASP . 1.7 tptt -78.33 -66.94 0.79 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 109.297 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.892 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.86 -49.88 6.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.49 -26.63 21.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.304 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.643 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.8 OUTLIER -77.57 -20.67 53.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 109.304 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.42 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -103.77 -0.23 29.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 0.0 109.605 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.417 ' O ' ' N ' ' A' ' 32' ' ' ASP . 0.4 OUTLIER -99.87 -30.74 11.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 179.959 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.643 HD12 ' HA ' ' A' ' 27' ' ' ASP . 4.6 mt -55.91 -20.24 15.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 109.341 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -94.98 16.27 16.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 0.0 109.282 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.417 ' N ' ' O ' ' A' ' 29' ' ' ASP . 0.3 OUTLIER -51.48 -22.31 3.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 109.334 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -49.24 -32.85 11.41 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.297 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.439 ' O ' ' N ' ' A' ' 36' ' ' THR . 8.4 mtp180 -106.24 -25.22 12.07 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.502 1.127 . . . . 0.0 110.313 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.533 ' O ' HG22 ' A' ' 36' ' ' THR . 33.5 tptt 54.35 -90.45 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 0.0 109.311 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.533 HG22 ' O ' ' A' ' 35' ' ' LYS . 5.1 t 44.95 -169.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.524 1.14 . . . . 0.0 110.38 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' VAL . . . . . 0.716 HG22 ' H ' ' A' ' 38' ' ' THR . 1.8 p -129.41 -170.48 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.556 1.16 . . . . 0.0 109.322 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' THR . . . . . 0.716 ' H ' HG22 ' A' ' 37' ' ' VAL . 1.6 m -46.8 165.72 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 110.39 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.72 162.83 7.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 109.269 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 6.8 mt -93.88 64.91 3.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 109.333 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.67 174.71 0.22 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 109.325 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -48.7 166.6 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.326 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -162.17 -58.41 0.02 OUTLIER Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.484 1.115 . . . . 0.0 110.978 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 25.5 tt0 -163.79 -59.28 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 0.775 . . . . 0.0 110.287 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.469 1.106 . . . . 0.0 109.319 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 CA-C-O 120.48 0.181 . . . . 0.0 111.05 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 25.3 t80 -174.07 149.16 1.43 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.476 1.11 . . . . 0.0 111.036 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.511 HD12 ' HA ' ' A' ' 3' ' ' ILE . 6.6 tp -120.45 136.22 58.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.145 . . . . 0.0 109.301 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 37.1 p-90 -107.47 -25.45 11.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 107.982 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.616 HG23 ' N ' ' A' ' 6' ' ' SER . 9.4 t -78.59 -136.53 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.118 . . . . 0.0 110.438 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.616 ' N ' HG23 ' A' ' 5' ' ' THR . 1.6 t 40.8 88.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 0.0 109.998 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -43.5 -86.35 0.01 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.516 1.135 . . . . 0.0 110.967 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.5 ptp85 -52.62 145.56 11.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 0.752 . . . . 0.0 110.303 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.59 HG22 ' H ' ' A' ' 10' ' ' SER . 2.1 m -83.7 -158.04 0.29 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.453 1.095 . . . . 0.0 110.455 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . 0.59 ' H ' HG22 ' A' ' 9' ' ' THR . 2.6 p -84.33 146.49 27.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 110.012 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 35.6 m -84.92 -96.29 0.07 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.52 1.137 . . . . 0.0 109.98 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 70.67 6.96 6.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.044 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.603 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 27.4 p90 -118.34 -46.04 2.61 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 111.009 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.603 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.1 OUTLIER -97.56 -27.31 14.47 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.525 1.141 . . . . 0.0 110.316 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 1.1 m170 -50.35 -26.62 5.1 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.495 1.122 . . . . 0.0 109.64 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.402 ' CB ' ' HB2' ' A' ' 19' ' ' ARG . 0.0 OUTLIER -95.51 141.87 28.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.296 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -85.17 -94.85 0.07 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 110.338 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 1.5 mttp -85.09 7.98 19.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.329 179.951 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.505 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 6.6 mtm180 -83.31 -12.93 56.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.282 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 50.1 t30 -101.97 24.68 9.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 109.278 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 1.031 HD12 ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -88.14 -49.46 14.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 109.315 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 1.031 ' N ' HD12 ' A' ' 21' ' ' ILE . 7.8 p90 -45.6 -40.47 8.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 111.001 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.506 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -73.58 -28.11 61.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.135 . . . . 0.0 110.287 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 21' ' ' ILE . 1.1 tttt -66.13 -67.77 0.42 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.273 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.948 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.4 mp -47.08 -49.54 7.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 0.0 109.323 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -53.25 -26.24 17.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 110.305 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.426 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.4 OUTLIER -79.04 -22.03 45.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.243 -179.965 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.404 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -87.42 -21.19 25.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 109.565 -179.942 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -65.59 -27.65 68.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 17.6 mt -64.01 -26.33 68.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 109.279 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.37 66.97 1.39 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.459 1.099 . . . . 0.0 109.318 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.461 ' CB ' ' HB2' ' A' ' 35' ' ' LYS . 0.0 OUTLIER -40.24 136.16 1.28 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.547 1.154 . . . . 0.0 109.321 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 4.6 mttt -65.58 -37.38 86.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.107 . . . . 0.0 109.311 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.445 ' O ' ' N ' ' A' ' 36' ' ' THR . 14.1 mtp180 -130.77 -69.26 0.65 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.135 . . . . 0.0 110.294 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.461 ' HB2' ' CB ' ' A' ' 32' ' ' ASP . 0.3 OUTLIER 43.6 -97.38 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.268 179.942 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.682 HG23 ' N ' ' A' ' 37' ' ' VAL . 0.5 OUTLIER -174.41 -176.74 1.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 110.396 -179.964 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' VAL . . . . . 0.711 HG22 ' H ' ' A' ' 38' ' ' THR . 3.3 p -132.37 -177.6 2.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 0.0 109.301 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' THR . . . . . 0.711 ' H ' HG22 ' A' ' 37' ' ' VAL . 1.7 m -45.34 170.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 110.396 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.76 156.55 5.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.297 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.2 mt 40.68 65.4 0.79 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 5.2 pttp -51.92 178.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -57.72 113.38 1.81 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.284 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . 0.403 ' O ' ' N ' ' A' ' 45' ' ' ASP . . . 49.6 71.23 0.64 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.526 1.141 . . . . 0.0 111.029 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 18.4 tt0 -47.41 96.17 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 0.769 . . . . 0.0 110.267 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . 0.403 ' N ' ' O ' ' A' ' 43' ' ' GLY . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.14 . . . . 0.0 109.322 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.406 ' O ' ' C ' ' A' ' 2' ' ' PHE . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.478 0.18 . . . . 0.0 111.003 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . 0.406 ' C ' ' O ' ' A' ' 1' ' ' MET . 5.7 t80 -37.11 138.63 0.27 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 111.021 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 7.6 tp -83.24 120.16 33.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 109.335 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 68.5 p-90 -111.74 -37.34 5.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 108.032 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.455 ' OG1' ' N ' ' A' ' 6' ' ' SER . 70.8 p -51.78 -102.19 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.511 1.132 . . . . 0.0 110.411 179.942 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.455 ' N ' ' OG1' ' A' ' 5' ' ' THR . 0.4 OUTLIER -164.53 95.69 0.74 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 110.019 179.991 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -137.0 93.78 0.22 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.549 1.155 . . . . 0.0 110.992 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 10.8 ptp180 -48.68 150.94 1.27 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 0.752 . . . . 0.0 110.282 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.4 p -107.23 -167.67 1.3 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.109 . . . . 0.0 110.422 179.935 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 13.2 p -85.0 155.1 21.71 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.14 . . . . 0.0 110.013 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 37.4 m -84.41 -96.47 0.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 109.998 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 70.45 7.39 6.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 109.99 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.604 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 25.0 p90 -118.36 -46.07 2.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 110.996 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.604 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.2 OUTLIER -97.9 -29.52 13.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 110.281 -179.978 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -51.34 -25.13 5.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.586 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -91.45 134.01 34.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.45 1.094 . . . . 0.0 109.325 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 9.1 mm-40 -85.38 -90.43 0.1 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.12 . . . . 0.0 110.354 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.759 ' O ' HD11 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -85.74 11.94 9.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.299 179.957 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -98.14 -11.86 22.38 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 0.0 110.314 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 7.2 t-20 -123.35 38.86 4.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.824 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -111.9 -32.0 2.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.497 1.123 . . . . 0.0 109.328 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.819 ' H ' HD12 ' A' ' 21' ' ' ILE . 25.3 p90 -53.6 -44.25 69.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 110.976 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.565 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 1.1 tt0 -68.95 -10.23 56.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 110.337 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.2 OUTLIER -83.92 -64.34 1.18 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.108 . . . . 0.0 109.289 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.824 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.89 -49.91 6.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 109.328 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.73 -26.66 24.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.098 . . . . 0.0 110.306 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.449 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.4 OUTLIER -76.02 -20.84 57.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 179.954 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -84.39 -27.21 27.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.476 1.11 . . . . 0.0 109.582 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -70.38 -26.42 63.7 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 109.331 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 62.5 mt -56.17 -32.77 64.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.527 1.142 . . . . 0.0 109.33 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -90.86 14.73 12.88 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 109.296 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.414 ' O ' ' N ' ' A' ' 35' ' ' LYS . 0.2 OUTLIER -110.76 -20.19 12.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.344 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 3.8 mttt -45.57 -31.04 1.66 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 109.266 -179.947 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 15.6 mtp180 -87.02 -35.92 18.51 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.435 1.084 . . . . 0.0 110.313 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.414 ' N ' ' O ' ' A' ' 32' ' ' ASP . 0.0 OUTLIER -66.45 174.69 2.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.146 . . . . 0.0 109.297 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.745 ' O ' HG12 ' A' ' 37' ' ' VAL . 0.5 OUTLIER -179.6 -175.69 0.34 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 110.405 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' VAL . . . . . 0.745 HG12 ' O ' ' A' ' 36' ' ' THR . 6.1 p 50.65 178.54 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.563 1.164 . . . . 0.0 109.336 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' THR . . . . . 0.703 ' H ' HG22 ' A' ' 37' ' ' VAL . 1.3 m 38.04 -160.15 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.421 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.472 ' H ' HG22 ' A' ' 38' ' ' THR . . . -170.7 168.93 7.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.357 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 14.3 mt -70.09 62.81 0.22 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.499 1.125 . . . . 0.0 109.269 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 39' ' ' ALA . 0.0 OUTLIER -75.82 173.94 10.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 0.0 109.309 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . 55.07 103.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -109.54 -60.64 0.52 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.49 1.119 . . . . 0.0 110.956 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 8.4 mt-10 64.28 114.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 0.755 . . . . 0.0 110.292 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.341 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.1 mmt . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.49 0.186 . . . . 0.0 110.989 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 20.3 t80 -177.0 143.61 0.41 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 110.991 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.486 HD13 ' HA ' ' A' ' 3' ' ' ILE . 1.0 OUTLIER -123.19 140.22 47.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 109.291 179.988 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 68.9 p-90 -110.82 -33.5 6.51 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 108.017 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.407 HG23 ' H ' ' A' ' 5' ' ' THR . 65.6 p -50.2 -53.05 30.68 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 110.444 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.5 m 173.03 115.06 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.13 . . . . 0.0 110.021 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -158.55 -43.81 0.02 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.512 1.132 . . . . 0.0 110.963 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -60.13 151.32 27.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 0.749 . . . . 0.0 110.319 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.5 p -107.05 -167.73 1.31 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.107 . . . . 0.0 110.411 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 27.5 p -40.75 157.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 110.004 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 37.1 m -57.89 -96.94 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.112 . . . . 0.0 110.0 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 71.3 6.68 5.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.982 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.593 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 27.7 p90 -118.12 -45.96 2.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 111.012 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.593 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.5 OUTLIER -96.81 -32.08 12.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 110.31 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -46.74 -25.63 0.78 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.577 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.402 ' CG ' ' HG3' ' A' ' 19' ' ' ARG . 0.0 OUTLIER -89.69 133.57 34.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -85.67 -27.26 25.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 110.309 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.639 ' O ' HD11 ' A' ' 21' ' ' ILE . 10.0 mttt -81.25 4.61 19.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.402 ' HG3' ' CG ' ' A' ' 16' ' ' ASP . 0.2 OUTLIER -100.95 -11.77 19.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 110.343 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.444 ' O ' ' ND2' ' A' ' 20' ' ' ASN . 6.9 p-10 -122.36 36.67 4.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 0.0 109.305 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.827 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -108.99 -30.46 2.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.344 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.786 ' H ' HD12 ' A' ' 21' ' ' ILE . 30.5 p90 -54.16 -44.42 71.44 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.102 . . . . 0.0 111.003 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.557 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 7.7 tt0 -69.39 -8.5 47.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 110.289 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -85.94 -64.33 1.17 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.827 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.88 -49.86 6.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -53.27 -26.58 18.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.534 1.146 . . . . 0.0 110.321 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.448 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER -80.63 -21.16 41.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 0.0 109.331 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.402 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -87.12 -17.31 33.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 109.624 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -72.14 -27.22 62.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 21.1 mt -59.02 -16.82 20.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.538 1.149 . . . . 0.0 109.348 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -79.94 68.34 6.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.459 ' CB ' ' HB2' ' A' ' 35' ' ' LYS . 0.0 OUTLIER -100.71 136.4 40.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 109.261 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 7.2 mttt -66.67 -37.75 85.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 0.0 109.32 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.439 ' O ' ' N ' ' A' ' 36' ' ' THR . 24.4 mtp180 -128.32 -69.05 0.74 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 110.347 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.459 ' HB2' ' CB ' ' A' ' 32' ' ' ASP . 6.8 tptt 41.97 -98.28 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.5 1.125 . . . . 0.0 109.309 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.734 HG23 ' N ' ' A' ' 37' ' ' VAL . 0.6 OUTLIER -171.83 -167.37 0.49 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.108 . . . . 0.0 110.374 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' VAL . . . . . 0.76 HG13 ' N ' ' A' ' 38' ' ' THR . 1.4 p -133.24 -152.62 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 0.0 109.295 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' THR . . . . . 0.76 ' N ' HG13 ' A' ' 37' ' ' VAL . 9.0 t 45.19 -170.26 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.495 1.122 . . . . 0.0 110.377 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.68 156.58 5.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.103 . . . . 0.0 109.295 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.8 mt -127.49 78.68 1.84 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.294 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -51.87 178.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.249 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -170.65 162.3 7.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.299 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -164.11 -88.55 0.07 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.498 1.124 . . . . 0.0 110.954 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER 63.51 144.43 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 0.754 . . . . 0.0 110.27 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 109.344 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 16.2 mtt . . . . . 0 N--CA 1.452 -0.339 0 CA-C-O 120.447 0.165 . . . . 0.0 111.001 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -179.35 165.14 1.4 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 110.978 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.532 HD13 ' HA ' ' A' ' 3' ' ' ILE . 1.1 mm -124.09 140.43 47.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.488 1.118 . . . . 0.0 109.256 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 66.1 p-90 -108.33 -21.72 12.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 108.015 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.414 ' OG1' HG23 ' A' ' 3' ' ' ILE . 76.7 p -63.44 -131.51 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.14 . . . . 0.0 110.388 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -172.63 103.71 0.15 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.436 1.085 . . . . 0.0 110.001 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -159.37 -55.13 0.01 OUTLIER Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.457 1.098 . . . . 0.0 111.019 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 11.5 ptt85 -52.18 151.87 3.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 0.769 . . . . 0.0 110.31 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.5 p -107.22 -167.75 1.31 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 110.42 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . 0.58 ' O ' ' CD1' ' A' ' 13' ' ' TYR . 49.9 p -41.82 162.31 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.542 1.151 . . . . 0.0 109.981 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 81.9 p -86.15 -39.37 16.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.138 . . . . 0.0 110.068 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 37.2 m -76.42 52.22 0.76 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.969 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.584 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 11.4 p90 -124.11 -43.75 2.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.168 . . . . 0.0 111.036 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.584 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.1 OUTLIER -100.4 -32.79 10.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 110.292 179.999 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER -44.22 -26.98 0.36 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.637 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.42 ' OD2' ' N ' ' A' ' 16' ' ' ASP . 0.0 OUTLIER -90.52 133.99 34.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.293 -179.999 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 5.1 mt-10 -85.44 -90.91 0.1 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.59 1.181 . . . . 0.0 110.266 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.781 ' O ' HD11 ' A' ' 21' ' ' ILE . 13.8 mttt -85.83 12.43 9.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 109.297 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 5.4 mtp180 -97.94 -11.77 22.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 0.0 110.258 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 18.2 t30 -123.62 39.04 4.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.282 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.847 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -112.15 -31.98 2.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.566 1.166 . . . . 0.0 109.273 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.817 ' H ' HD12 ' A' ' 21' ' ' ILE . 26.7 p90 -51.79 -42.49 62.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 110.963 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.538 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 2.3 tt0 -75.03 -1.72 24.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -94.97 -63.91 1.12 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 109.3 -179.964 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.847 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -44.42 -59.69 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.31 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -52.84 -26.5 14.79 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.107 . . . . 0.0 110.337 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.6 OUTLIER -77.0 -24.01 52.22 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.644 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -67.8 -33.79 75.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.584 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 20.3 t70 -62.11 -73.47 0.1 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.494 1.121 . . . . 0.0 109.277 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.43 ' O ' ' C ' ' A' ' 31' ' ' LEU . 5.6 mt -58.94 -18.5 34.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.644 HD12 ' O ' ' A' ' 28' ' ' HIS . 0.2 OUTLIER 38.18 81.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 179.974 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.414 ' O ' ' O ' ' A' ' 34' ' ' ARG . 0.3 OUTLIER -111.17 -16.97 13.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.552 1.158 . . . . 0.0 109.296 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.7 mttt -44.51 -32.3 1.37 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.414 ' O ' ' O ' ' A' ' 32' ' ' ASP . 0.2 OUTLIER -98.19 -171.0 2.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 110.278 -179.971 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.472 ' HG3' ' N ' ' A' ' 36' ' ' THR . 7.7 tptm 70.14 163.01 0.24 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.539 1.149 . . . . 0.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.732 HG23 ' N ' ' A' ' 37' ' ' VAL . 0.6 OUTLIER -171.74 -167.27 0.49 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.548 1.155 . . . . 0.0 110.362 -179.975 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' VAL . . . . . 0.732 ' N ' HG23 ' A' ' 36' ' ' THR . 7.2 p -113.26 168.4 5.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.145 . . . . 0.0 109.291 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' THR . . . . . 0.53 ' N ' HG22 ' A' ' 37' ' ' VAL . 1.6 m -47.83 175.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 110.414 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.67 157.12 5.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.31 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.4 mt 40.78 71.51 0.19 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.32 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.8 176.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.127 . . . . 0.0 109.312 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -62.91 139.12 58.71 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -136.5 -107.06 0.84 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.552 1.157 . . . . 0.0 110.987 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER 57.47 83.94 0.1 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.499 0.764 . . . . 0.0 110.308 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 0.0 109.291 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 CA-C-O 120.492 0.187 . . . . 0.0 111.015 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 34.5 t80 -120.02 141.05 50.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 111.017 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.715 HD12 HG22 ' A' ' 5' ' ' THR . 0.2 OUTLIER -178.47 147.6 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.325 179.971 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 15.5 p-90 -105.56 -28.21 10.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 108.005 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.715 HG22 HD12 ' A' ' 3' ' ' ILE . 9.1 t -85.54 -137.92 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 110.359 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.632 ' N ' HG23 ' A' ' 5' ' ' THR . 96.4 p -179.71 73.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 109.958 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 72.01 -64.51 1.25 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.494 1.121 . . . . 0.0 111.034 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -118.29 149.05 41.81 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.519 0.776 . . . . 0.0 110.275 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.59 HG22 ' H ' ' A' ' 10' ' ' SER . 2.2 m -83.45 -157.95 0.27 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 0.0 110.378 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . 0.59 ' H ' HG22 ' A' ' 9' ' ' THR . 33.9 m -83.85 162.63 20.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 110.03 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -85.09 -4.76 59.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 0.0 110.006 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 2.9 m -88.38 41.9 1.04 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.978 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.598 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 20.2 p90 -116.12 -45.77 2.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 110.975 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.598 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -98.66 -27.56 13.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 110.272 -179.996 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . 0.412 ' O ' ' C ' ' A' ' 16' ' ' ASP . 1.8 m170 -49.01 -43.53 40.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.158 . . . . 0.0 109.639 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.464 ' CB ' ' HB2' ' A' ' 19' ' ' ARG . 0.0 OUTLIER -39.35 135.73 1.01 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.107 . . . . 0.0 109.293 179.981 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.421 ' O ' ' OD1' ' A' ' 20' ' ' ASN . 1.3 mp0 -85.98 -83.32 0.18 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.318 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.849 ' O ' HD11 ' A' ' 21' ' ' ILE . 4.1 mttt -81.62 5.89 16.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.283 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.464 ' HB2' ' CB ' ' A' ' 16' ' ' ASP . 0.4 OUTLIER -100.88 -11.26 19.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.292 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.437 ' OD1' ' C ' ' A' ' 20' ' ' ASN . 20.8 p-10 -119.79 35.39 4.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.862 HD12 ' H ' ' A' ' 22' ' ' TYR . 1.1 pp -107.09 -37.75 3.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 0.0 109.297 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.862 ' H ' HD12 ' A' ' 21' ' ' ILE . 6.9 p90 -49.03 -45.36 42.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.544 1.152 . . . . 0.0 111.051 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.63 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -39.9 -28.73 0.05 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 0.0 110.318 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.456 ' O ' ' N ' ' A' ' 27' ' ' ASP . 12.6 tptt -81.68 -69.4 0.62 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.456 1.097 . . . . 0.0 109.276 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . . . . . . . . . 1.7 mp -46.36 -49.57 5.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.319 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -55.82 -28.48 56.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.567 1.167 . . . . 0.0 110.308 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.456 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.5 OUTLIER -74.69 -24.67 58.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 109.357 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.642 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -66.98 -31.44 72.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.631 179.957 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 4.2 t70 -62.5 -73.98 0.1 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.409 ' O ' ' C ' ' A' ' 31' ' ' LEU . 2.6 mt -58.94 -18.21 31.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 109.274 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.642 HD12 ' O ' ' A' ' 28' ' ' HIS . 0.2 OUTLIER 38.49 82.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 109.31 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.415 ' C ' ' N ' ' A' ' 34' ' ' ARG . 0.5 OUTLIER -109.77 -19.92 12.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 32' ' ' ASP . 0.0 OUTLIER -40.29 -30.75 0.11 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 109.276 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.415 ' N ' ' C ' ' A' ' 32' ' ' ASP . 9.5 mtp85 -109.38 -25.16 10.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.257 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.452 ' CG ' ' N ' ' A' ' 36' ' ' THR . 3.6 tptt 47.27 -99.9 0.05 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.578 1.174 . . . . 0.0 109.305 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.492 HG22 ' OG1' ' A' ' 38' ' ' THR . 2.6 m -41.23 155.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 110.41 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' VAL . . . . . 0.404 ' O ' ' C ' ' A' ' 38' ' ' THR . 0.3 OUTLIER -93.44 -18.91 6.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.287 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' THR . . . . . 0.492 ' OG1' HG22 ' A' ' 36' ' ' THR . 0.6 OUTLIER -37.81 148.04 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 0.0 110.376 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.66 156.87 5.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.303 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.6 mt -133.48 67.42 1.53 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.296 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.2 176.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -54.65 -178.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -149.43 55.54 0.48 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.486 1.116 . . . . 0.0 111.045 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -174.96 158.39 2.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 0.787 . . . . 0.0 110.252 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.289 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.7 mtp . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.505 0.193 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 50.4 t80 -175.61 142.83 0.58 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 110.955 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 9.3 tp -96.19 126.88 48.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.295 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 44.0 p-90 -102.13 -24.54 13.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 107.988 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 51.8 p -73.7 -134.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 110.386 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 178.6 52.58 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 110.018 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 38.44 79.46 0.04 OUTLIER Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.495 1.122 . . . . 0.0 110.995 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.31 150.61 48.78 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 0.772 . . . . 0.0 110.254 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.4 p -107.19 -167.71 1.3 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.536 1.148 . . . . 0.0 110.423 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 80.9 p -59.28 164.96 2.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 110.016 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 36.4 m -59.27 -96.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 0.0 109.989 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 70.82 6.91 6.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 110.061 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.598 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 28.0 p90 -118.47 -45.97 2.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 111.032 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.598 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.2 OUTLIER -97.96 -26.7 14.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 110.322 179.966 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 1.4 m170 -51.73 -27.65 12.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 109.626 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.457 ' CB ' ' HB2' ' A' ' 19' ' ' ARG . 0.0 OUTLIER -96.25 137.03 35.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.499 ' O ' ' ND2' ' A' ' 20' ' ' ASN . 11.8 mt-10 -86.53 -83.58 0.19 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 110.292 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.827 ' O ' HD11 ' A' ' 21' ' ' ILE . 2.0 mtmt -85.68 11.83 10.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.302 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.457 ' HB2' ' CB ' ' A' ' 16' ' ' ASP . 0.3 OUTLIER -103.83 -11.84 17.29 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.12 . . . . 0.0 110.284 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.499 ' ND2' ' O ' ' A' ' 17' ' ' GLU . 1.5 p30 -112.16 22.98 14.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.337 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.913 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -106.53 -23.57 4.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.813 ' N ' HD12 ' A' ' 21' ' ' ILE . 26.0 p90 -45.81 -40.66 10.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.456 1.098 . . . . 0.0 111.017 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.49 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 33.5 tp60 -75.17 -25.71 58.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 0.0 110.298 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.466 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.0 OUTLIER -67.83 -63.02 1.14 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 109.35 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.913 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.1 mp -46.77 -49.53 6.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.122 . . . . 0.0 109.303 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -56.39 -27.65 56.93 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.085 . . . . 0.0 110.295 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.4 OUTLIER -73.5 -21.02 60.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 109.276 -179.994 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -81.39 -27.14 34.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.575 1.172 . . . . 0.0 109.629 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -65.91 -35.55 80.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.287 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 20.5 mt -59.37 -28.44 66.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.25 66.81 0.92 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.126 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -101.43 -87.46 0.39 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.459 1.099 . . . . 0.0 109.313 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.43 -31.15 0.23 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.448 1.092 . . . . 0.0 109.271 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 7.5 mtm180 -76.11 -68.89 0.54 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 110.295 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.77 -173.28 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.149 . . . . 0.0 109.353 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.504 HG22 ' N ' ' A' ' 37' ' ' VAL . 44.7 m -59.85 171.6 0.89 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 110.425 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' VAL . . . . . 0.682 HG22 ' H ' ' A' ' 38' ' ' THR . 2.1 p -134.15 -175.5 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 0.0 109.313 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' THR . . . . . 0.713 HG23 ' N ' ' A' ' 39' ' ' ALA . 0.6 OUTLIER -90.46 -168.02 1.99 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.456 1.098 . . . . 0.0 110.391 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.713 ' N ' HG23 ' A' ' 38' ' ' THR . . . 54.64 177.5 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.438 1.086 . . . . 0.0 109.29 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.7 mt 44.62 79.25 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 109.259 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 15.3 pttm -51.81 176.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 109.272 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -170.69 103.77 0.25 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.273 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -128.48 -61.18 0.12 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.543 1.152 . . . . 0.0 110.993 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -40.26 -58.9 1.39 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 0.773 . . . . 0.0 110.299 -179.946 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.6 ttp . . . . . 0 N--CA 1.453 -0.315 0 CA-C-O 120.48 0.181 . . . . 0.0 111.062 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . 0.414 ' O ' ' C ' ' A' ' 3' ' ' ILE . 1.7 t80 -161.11 29.7 0.14 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 111.025 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.634 HD11 ' CG2' ' A' ' 5' ' ' THR . 5.6 tp -39.53 118.01 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.348 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.409 ' O ' ' C ' ' A' ' 5' ' ' THR . 67.6 p-90 -95.9 -37.86 10.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 107.992 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.634 ' CG2' HD11 ' A' ' 3' ' ' ILE . 1.4 t -37.98 -45.43 0.89 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 110.434 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.403 ' N ' ' CG2' ' A' ' 5' ' ' THR . 0.2 OUTLIER 76.09 70.32 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 110.014 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -150.97 -126.92 1.36 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.479 1.112 . . . . 0.0 110.999 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 28.4 mtt180 -110.17 143.06 40.83 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.544 0.791 . . . . 0.0 110.294 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -116.77 -167.94 1.38 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 110.369 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 8.0 t -78.28 -153.47 0.06 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.164 . . . . 0.0 109.993 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 37.3 m -76.09 -97.06 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 110.028 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 71.42 6.64 5.81 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 110.018 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.592 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 27.6 p90 -118.02 -45.92 2.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 0.0 111.036 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.592 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.9 OUTLIER -96.89 -31.88 12.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 110.298 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -47.17 -25.29 0.86 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.112 . . . . 0.0 109.607 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.403 ' CG ' ' HG3' ' A' ' 19' ' ' ARG . 0.0 OUTLIER -89.67 133.59 34.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.115 . . . . 0.0 109.25 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -85.71 -27.31 25.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 110.256 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.643 ' O ' HD11 ' A' ' 21' ' ' ILE . 0.2 OUTLIER -81.18 4.58 19.67 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.403 ' HG3' ' CG ' ' A' ' 16' ' ' ASP . 0.7 OUTLIER -100.9 -11.66 19.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.303 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 4.2 t-20 -122.4 36.75 4.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.28 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.823 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -109.1 -30.69 2.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 109.233 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.795 ' H ' HD12 ' A' ' 21' ' ' ILE . 28.0 p90 -54.03 -44.5 71.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 111.025 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.566 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.1 OUTLIER -69.5 -7.45 38.21 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 110.309 179.959 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.1 OUTLIER -87.2 -64.25 1.18 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.823 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.82 -49.98 6.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.37 -26.63 20.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 110.307 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.448 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.7 OUTLIER -80.96 -21.14 40.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.315 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.4 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -86.44 -19.81 29.08 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.461 1.1 . . . . 0.0 109.592 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -76.16 -26.55 56.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.448 1.092 . . . . 0.0 109.322 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 71.4 mt -58.69 -17.11 19.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 0.0 109.266 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.31 66.87 0.95 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 109.274 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -54.58 -20.26 7.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.097 . . . . 0.0 109.312 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.4 mttp -44.35 -31.82 1.15 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 109.298 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.401 ' O ' ' O ' ' A' ' 35' ' ' LYS . 11.2 mtp180 -73.43 -95.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.543 ' O ' HG22 ' A' ' 36' ' ' THR . 41.1 tptt 57.82 160.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.312 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.543 HG22 ' O ' ' A' ' 35' ' ' LYS . 5.1 t 44.95 -169.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 0.0 110.411 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' VAL . . . . . 0.749 HG13 ' N ' ' A' ' 38' ' ' THR . 0.3 OUTLIER 45.58 -169.97 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.302 -179.975 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' THR . . . . . 0.749 ' N ' HG13 ' A' ' 37' ' ' VAL . 0.6 OUTLIER -167.87 -167.99 0.93 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 0.0 110.431 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.742 ' N ' HG23 ' A' ' 38' ' ' THR . . . -170.79 159.61 6.49 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.567 1.167 . . . . 0.0 109.33 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.6 mt -132.02 104.9 7.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.269 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.6 ptpt -52.27 177.66 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 109.273 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . 54.23 -179.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 109.297 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 126.9 -67.8 0.54 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.466 1.104 . . . . 0.0 111.015 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 44.3 77.4 0.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 0.777 . . . . 0.0 110.329 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 -179.942 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 CA-C-O 120.521 0.2 . . . . 0.0 110.937 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 4.2 p90 -66.34 -171.41 0.12 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 110.987 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.857 HD13 ' N ' ' A' ' 4' ' ' TRP . 0.0 OUTLIER -116.61 129.96 72.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.857 ' N ' HD13 ' A' ' 3' ' ' ILE . 3.5 p-90 -134.37 146.34 49.82 Favored 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.686 HG23 ' O ' ' A' ' 4' ' ' TRP . 1.3 p -159.65 -102.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 110.38 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -71.64 60.43 0.34 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.108 . . . . 0.0 109.998 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 118.59 122.02 3.1 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.52 1.138 . . . . 0.0 111.001 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.9 mtm180 -73.85 140.22 45.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 0.787 . . . . 0.0 110.308 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.584 HG22 ' H ' ' A' ' 10' ' ' SER . 2.2 m -83.36 -157.9 0.26 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.125 . . . . 0.0 110.374 -179.95 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . 0.584 ' H ' HG22 ' A' ' 9' ' ' THR . 5.7 m -84.74 -179.53 7.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 109.941 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 1.5 p -84.43 -96.78 0.06 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.496 1.122 . . . . 0.0 110.023 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 3.8 t 71.1 6.53 5.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.941 179.939 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.591 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 24.7 p90 -117.74 -46.13 2.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 111.028 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.591 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -97.97 -27.92 14.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.3 -179.974 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . 0.418 ' O ' ' C ' ' A' ' 16' ' ' ASP . 1.8 m170 -54.0 -69.04 0.13 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 1.14 . . . . 0.0 109.595 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.418 ' C ' ' O ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -39.07 141.99 0.26 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 109.296 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -85.31 -95.41 0.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 110.325 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -85.27 8.41 18.63 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 0.0 109.327 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.499 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -83.16 -12.81 56.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.315 179.997 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 65.5 t30 -102.03 24.64 9.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 1.052 HD12 ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -88.03 -49.21 14.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.299 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 1.052 ' N ' HD12 ' A' ' 21' ' ' ILE . 7.8 p90 -45.95 -40.5 10.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 1.1 . . . . 0.0 110.972 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.503 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.6 OUTLIER -73.64 -26.67 60.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.15 . . . . 0.0 110.249 -179.958 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' ILE . 1.1 ttpm? -67.24 -66.71 0.52 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 109.318 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.926 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.4 mp -46.92 -49.58 6.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 109.265 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.2 mtp180 -55.23 -27.33 45.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 0.0 110.338 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.445 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.6 OUTLIER -74.22 -19.24 60.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.282 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -99.95 -3.43 32.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.127 . . . . 0.0 109.616 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.403 ' O ' ' CG ' ' A' ' 32' ' ' ASP . 1.1 t70 -99.46 -31.32 11.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.326 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.437 HD12 ' HA ' ' A' ' 27' ' ' ASP . 23.6 mt -54.43 -19.99 6.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 109.327 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.434 ' O ' ' N ' ' A' ' 34' ' ' ARG . 0.5 OUTLIER -92.66 30.81 1.46 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 109.255 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.441 ' O ' ' N ' ' A' ' 35' ' ' LYS . 0.5 OUTLIER -44.66 -53.48 7.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.3 -179.956 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -42.2 -31.39 0.38 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.555 1.159 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.434 ' N ' ' O ' ' A' ' 31' ' ' LEU . 10.5 mtp180 -99.26 -29.08 13.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.314 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.441 ' N ' ' O ' ' A' ' 32' ' ' ASP . 2.5 tttt -63.2 -177.42 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.334 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.736 HG23 ' N ' ' A' ' 37' ' ' VAL . 0.6 OUTLIER -171.21 -166.99 0.5 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.556 1.16 . . . . 0.0 110.364 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' VAL . . . . . 0.736 ' N ' HG23 ' A' ' 36' ' ' THR . 6.1 p 50.7 178.51 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.349 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' THR . . . . . 0.736 HG23 ' N ' ' A' ' 39' ' ' ALA . 0.6 OUTLIER -118.57 -168.09 1.48 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 0.0 110.417 180.0 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.736 ' N ' HG23 ' A' ' 38' ' ' THR . . . -58.4 170.53 0.71 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 109.318 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.2 mt -117.91 87.29 2.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.281 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.37 174.47 4.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.311 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . 53.46 177.19 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 176.87 -62.73 0.1 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.507 1.129 . . . . 0.0 111.051 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 1.9 tm-20 -133.82 -59.5 0.85 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 0.773 . . . . 0.0 110.32 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 26.3 p30 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.344 179.967 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.1 mtp . . . . . 0 N--CA 1.453 -0.278 0 CA-C-O 120.477 0.179 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . 0.487 ' CE1' ' O ' ' A' ' 3' ' ' ILE . 10.9 t80 56.51 160.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 110.995 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.487 ' O ' ' CE1' ' A' ' 2' ' ' PHE . 5.2 tp -130.21 143.71 40.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.536 1.147 . . . . 0.0 109.267 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.402 ' O ' ' O ' ' A' ' 5' ' ' THR . 54.4 p-90 -106.75 -21.69 12.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 107.977 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.435 HG23 HG13 ' A' ' 3' ' ' ILE . 71.6 p -38.59 -91.56 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.408 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.411 ' O ' ' N ' ' A' ' 8' ' ' ARG . 4.1 m -139.48 51.68 1.75 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 109.982 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.487 ' O ' ' CG2' ' A' ' 3' ' ' ILE . . . 67.97 -63.79 0.35 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.469 1.106 . . . . 0.0 111.03 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.411 ' N ' ' O ' ' A' ' 6' ' ' SER . 0.0 OUTLIER -118.6 150.51 39.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 0.772 . . . . 0.0 110.251 -179.997 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.5 p -106.97 -167.7 1.31 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 110.367 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . 0.464 ' O ' ' C ' ' A' ' 11' ' ' SER . 0.3 OUTLIER -77.36 -3.44 40.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.127 . . . . 0.0 109.985 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.464 ' C ' ' O ' ' A' ' 10' ' ' SER . 83.8 p -34.78 -36.22 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.988 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . 0.451 ' N ' ' O ' ' A' ' 10' ' ' SER . 3.9 m -72.31 53.92 0.3 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 110.032 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.612 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 21.2 p90 -126.87 -46.18 1.56 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 111.024 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.612 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 6.1 mtp180 -97.08 -28.72 14.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 0.0 110.306 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . 0.441 ' O ' ' C ' ' A' ' 16' ' ' ASP . 48.0 m170 -49.17 -64.09 0.91 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.545 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.441 ' C ' ' O ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -37.4 133.29 0.73 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -85.79 -27.76 24.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.109 . . . . 0.0 110.304 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.617 ' O ' HD11 ' A' ' 21' ' ' ILE . 28.2 mttt -80.96 4.3 19.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.144 . . . . 0.0 109.278 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -101.31 -12.06 18.95 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 110.26 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 50.7 t30 -122.15 36.6 4.59 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 0.0 109.344 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.838 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -108.96 -30.09 2.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.558 1.161 . . . . 0.0 109.29 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.786 ' H ' HD12 ' A' ' 21' ' ' ILE . 29.4 p90 -52.26 -43.38 64.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 111.04 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.543 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -70.76 -11.45 60.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 110.251 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.447 ' O ' ' N ' ' A' ' 27' ' ' ASP . 4.3 tttt -82.8 -63.98 1.26 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.567 1.167 . . . . 0.0 109.309 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.838 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.1 mp -46.82 -50.47 5.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.157 . . . . 0.0 109.267 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -54.15 -26.89 30.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.533 1.146 . . . . 0.0 110.312 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' LYS . 1.2 t0 -74.97 -18.66 60.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 109.271 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.824 ' HA ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -82.13 -40.1 22.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.612 -179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.507 ' N ' ' HE ' ' A' ' 34' ' ' ARG . 0.7 OUTLIER -61.51 -28.8 69.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 97.0 mt -62.29 -13.96 33.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.569 1.168 . . . . 0.0 109.309 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.824 HD12 ' HA ' ' A' ' 28' ' ' HIS . 2.6 mt -88.33 -127.53 0.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.276 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.439 ' O ' ' N ' ' A' ' 34' ' ' ARG . 0.5 OUTLIER -153.42 -45.34 0.09 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.27 179.994 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.414 ' C ' ' O ' ' A' ' 32' ' ' ASP . 0.1 OUTLIER -38.98 -31.15 0.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.298 -179.98 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.751 ' NH2' HG22 ' A' ' 25' ' ' ILE . 0.9 OUTLIER -62.05 -96.16 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.155 . . . . 0.0 110.297 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 34' ' ' ARG . 7.8 tttt -40.09 -69.96 0.12 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.504 1.128 . . . . 0.0 109.303 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.731 HG23 ' N ' ' A' ' 37' ' ' VAL . 0.6 OUTLIER -171.78 -167.41 0.5 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 110.352 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' VAL . . . . . 0.731 ' N ' HG23 ' A' ' 36' ' ' THR . 3.2 p -60.98 -177.18 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' THR . . . . . 0.714 ' H ' HG22 ' A' ' 37' ' ' VAL . 1.5 m -47.13 167.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 110.393 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.61 166.02 8.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 109.344 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 7.5 mt -85.9 59.78 5.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 109.315 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.84 176.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -55.3 174.65 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 109.279 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -150.87 64.55 0.38 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.509 1.131 . . . . 0.0 111.0 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -162.9 142.14 8.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 0.764 . . . . 0.0 110.282 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 26.3 mtt . . . . . 0 N--CA 1.452 -0.339 0 CA-C-O 120.418 0.152 . . . . 0.0 111.039 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 14.1 p90 -65.88 -171.43 0.1 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 0.0 111.012 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.94 HD13 ' N ' ' A' ' 4' ' ' TRP . 0.1 OUTLIER -123.84 135.81 62.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.311 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.94 ' N ' HD13 ' A' ' 3' ' ' ILE . 2.9 p-90 -133.34 146.17 51.06 Favored 'General case' 0 C--N 1.326 -0.45 0 N-CA-C 107.962 -1.125 . . . . 0.0 107.962 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.517 HG23 ' CD1' ' A' ' 3' ' ' ILE . 76.9 p -148.76 -50.72 0.16 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 0.0 110.42 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.408 ' CB ' ' O ' ' A' ' 5' ' ' THR . 0.5 OUTLIER 166.7 78.53 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 110.005 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -131.08 79.3 0.36 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.56 1.162 . . . . 0.0 111.007 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -111.54 142.68 43.51 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.473 0.749 . . . . 0.0 110.278 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.476 HG23 ' N ' ' A' ' 10' ' ' SER . 9.5 t -152.79 -145.02 0.16 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 110.38 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . 0.476 ' N ' HG23 ' A' ' 9' ' ' THR . 5.6 m -82.91 158.42 22.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.964 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -84.96 -5.14 59.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 110.049 179.952 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -88.58 41.6 1.03 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.453 1.096 . . . . 0.0 109.987 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.609 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 19.6 p90 -115.39 -45.96 2.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 111.008 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.609 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -97.79 -27.75 14.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 110.272 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER -49.14 -26.87 3.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 109.608 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.405 ' CG ' ' HG3' ' A' ' 19' ' ' ARG . 0.0 OUTLIER -89.57 133.69 34.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.547 1.154 . . . . 0.0 109.312 179.993 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -85.65 -27.32 25.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 110.323 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.639 ' O ' HD11 ' A' ' 21' ' ' ILE . 3.5 mtmt -81.11 4.49 19.77 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.405 ' HG3' ' CG ' ' A' ' 16' ' ' ASP . 0.4 OUTLIER -100.79 -11.63 19.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 110.304 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 39.7 t30 -122.5 36.76 4.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.825 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -109.2 -30.43 2.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.114 . . . . 0.0 109.341 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.797 ' H ' HD12 ' A' ' 21' ' ' ILE . 33.7 p90 -53.91 -44.42 70.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.132 . . . . 0.0 111.022 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.556 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.1 OUTLIER -69.84 -6.9 35.64 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 0.0 110.274 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.45 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -87.85 -64.29 1.17 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.113 . . . . 0.0 109.28 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.825 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.8 -49.99 6.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 109.29 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -54.33 -27.03 33.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 110.288 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.955 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.3 OUTLIER -77.16 -17.47 58.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.271 -179.926 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -86.97 -25.33 24.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.565 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.434 ' O ' ' N ' ' A' ' 32' ' ' ASP . 0.7 OUTLIER -81.68 -27.99 33.74 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.13 . . . . 0.0 109.292 -179.956 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.955 HD12 ' HA ' ' A' ' 27' ' ' ASP . 23.6 mt -54.9 -28.61 51.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.142 . . . . 0.0 109.338 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -89.72 15.94 8.81 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.44 1.087 . . . . 0.0 109.314 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.846 ' OD2' HG23 ' A' ' 37' ' ' VAL . 0.1 OUTLIER -134.48 -46.29 0.75 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.295 -179.978 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.5 mttp -42.96 -31.97 0.58 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.14 . . . . 0.0 109.302 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 10.4 mtp85 -123.57 -41.12 2.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 110.302 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.8 176.24 7.96 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.546 1.153 . . . . 0.0 109.275 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.638 HG22 ' H ' ' A' ' 37' ' ' VAL . 28.9 m -65.82 178.47 1.05 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.104 . . . . 0.0 110.377 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' VAL . . . . . 0.846 HG23 ' OD2' ' A' ' 32' ' ' ASP . 1.4 p -108.76 -163.81 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 109.306 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' THR . . . . . 0.655 ' H ' HG22 ' A' ' 37' ' ' VAL . 1.7 m -45.22 169.08 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.544 1.152 . . . . 0.0 110.368 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.89 -179.81 2.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.098 . . . . 0.0 109.372 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.7 mt -112.28 87.58 2.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.409 ' HG3' ' N ' ' A' ' 42' ' ' ALA . 1.2 pttm -51.76 179.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.289 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.409 ' N ' ' HG3' ' A' ' 41' ' ' LYS . . . 56.88 164.57 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.15 . . . . 0.0 109.289 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -166.92 -65.88 0.03 OUTLIER Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.444 1.09 . . . . 0.0 111.021 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 3.2 mp0 64.56 149.87 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 0.758 . . . . 0.0 110.261 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.16 . . . . 0.0 109.277 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.412 ' O ' ' O ' ' A' ' 2' ' ' PHE . 41.0 mtt . . . . . 0 N--CA 1.453 -0.292 0 CA-C-O 120.503 0.192 . . . . 0.0 111.014 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . 0.645 ' CE1' HG22 ' A' ' 3' ' ' ILE . 64.8 t80 56.65 157.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 110.991 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.645 HG22 ' CE1' ' A' ' 2' ' ' PHE . 2.7 tp -43.72 112.69 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.406 ' O ' ' O ' ' A' ' 5' ' ' THR . 69.2 p-90 -114.58 -40.17 3.64 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 107.997 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.456 ' OG1' ' N ' ' A' ' 6' ' ' SER . 64.2 p -44.75 -95.05 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.374 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.456 ' N ' ' OG1' ' A' ' 5' ' ' THR . 32.6 t -169.68 66.43 0.05 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.499 1.125 . . . . 0.0 109.979 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.495 ' N ' HD11 ' A' ' 3' ' ' ILE . . . 40.14 88.21 0.01 OUTLIER Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.493 1.121 . . . . 0.0 110.997 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 12.6 ptt180 -43.36 151.95 0.15 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 0.741 . . . . 0.0 110.294 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.5 p -107.2 -167.73 1.31 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 110.439 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 40.9 m -74.11 -176.53 2.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.149 . . . . 0.0 110.008 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -85.12 -4.96 59.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 110.005 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 74.7 m -88.37 41.9 1.04 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 109.959 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.612 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 19.4 p90 -116.35 -46.04 2.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 111.002 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.612 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.8 OUTLIER -100.38 -30.13 12.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.569 1.168 . . . . 0.0 110.277 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . 0.442 ' HA ' ' CG ' ' A' ' 19' ' ' ARG . 48.7 m-70 -65.26 -102.93 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 1.157 . . . . 0.0 109.606 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.495 ' CG ' ' N ' ' A' ' 17' ' ' GLU . 2.6 t70 54.1 171.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.266 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.495 ' N ' ' CG ' ' A' ' 16' ' ' ASP . 0.1 OUTLIER -49.16 -20.0 0.53 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 110.28 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.592 ' O ' HD11 ' A' ' 21' ' ' ILE . 18.2 mttt -77.75 42.83 0.39 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.567 1.167 . . . . 0.0 109.32 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.448 ' H ' ' C ' ' A' ' 17' ' ' GLU . 1.9 mtm105 -114.88 -16.67 11.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 110.276 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 18.1 t-20 -109.68 27.95 9.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.34 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.91 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -108.11 -29.7 2.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.108 . . . . 0.0 109.306 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.77 ' H ' HD12 ' A' ' 21' ' ' ILE . 15.4 p90 -47.57 -41.23 21.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 110.959 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.516 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -73.34 -22.05 60.4 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.563 1.165 . . . . 0.0 110.313 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' ILE . 1.0 OUTLIER -72.11 -65.7 0.74 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 179.978 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.91 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.76 -49.97 6.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.335 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -54.5 -27.06 35.32 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.497 1.123 . . . . 0.0 110.296 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.441 ' N ' ' O ' ' A' ' 24' ' ' LYS . 2.0 t0 -76.93 -18.47 58.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -89.12 -42.53 11.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 109.617 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -49.62 -25.86 3.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 109.353 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 90.0 mt -55.96 -18.91 10.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.332 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.83 66.98 1.17 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 0.0 109.325 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -109.22 -20.52 12.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 109.276 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -42.5 -31.34 0.42 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 109.321 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 9.2 mtp180 -110.05 -29.27 8.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.147 . . . . 0.0 110.317 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -72.04 -174.44 1.24 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.265 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.452 HG22 ' N ' ' A' ' 37' ' ' VAL . 50.0 m -60.33 168.6 1.98 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.426 1.079 . . . . 0.0 110.406 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' VAL . . . . . 0.72 HG22 ' H ' ' A' ' 38' ' ' THR . 2.3 p -92.62 -173.11 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.522 1.139 . . . . 0.0 109.309 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' THR . . . . . 0.72 ' H ' HG22 ' A' ' 37' ' ' VAL . 1.7 m -45.27 170.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 110.382 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.7 169.33 7.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.301 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.6 mt 45.27 91.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -51.71 178.35 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 1.157 . . . . 0.0 109.311 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -170.68 125.53 0.71 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.31 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -133.15 -107.21 1.01 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.54 1.15 . . . . 0.0 111.022 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 4.7 pt-20 -126.64 -43.31 1.73 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 0.751 . . . . 0.0 110.306 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 2.4 t0 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 109.281 179.977 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 29.3 mtt . . . . . 0 N--CA 1.453 -0.299 0 CA-C-O 120.434 0.159 . . . . 0.0 110.992 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . 0.599 ' CZ ' ' O ' ' A' ' 3' ' ' ILE . 25.2 t80 56.06 161.75 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.556 1.16 . . . . 0.0 111.004 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.763 HD11 ' CG2' ' A' ' 5' ' ' THR . 9.0 tp -91.29 122.7 42.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 109.332 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 69.5 p-90 -112.76 -38.28 4.62 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 108.021 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.763 ' CG2' HD11 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -42.75 -85.92 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 1.12 . . . . 0.0 110.438 -179.971 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.668 ' H ' HG23 ' A' ' 5' ' ' THR . 0.6 OUTLIER 175.19 72.65 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 110.023 179.978 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -158.27 72.65 0.23 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.497 1.123 . . . . 0.0 110.993 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -49.69 139.86 12.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 0.754 . . . . 0.0 110.299 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 26.8 p -66.36 -148.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.56 1.162 . . . . 0.0 110.435 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 66.5 m -45.66 169.07 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.549 1.156 . . . . 0.0 110.009 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.475 ' HG ' ' CE1' ' A' ' 15' ' ' HIS . 12.5 p -57.47 -96.34 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 109.963 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 1.6 t 70.52 7.13 6.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.133 . . . . 0.0 110.033 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.6 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 27.2 p90 -118.93 -46.08 2.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.557 1.161 . . . . 0.0 111.042 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.6 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -100.91 -29.39 12.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 110.273 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . 0.517 ' CG ' ' HD2' ' A' ' 19' ' ' ARG . 38.1 m170 -70.15 -103.33 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.548 1.155 . . . . 0.0 109.545 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.494 ' CG ' ' N ' ' A' ' 17' ' ' GLU . 7.3 t70 54.31 171.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.494 ' N ' ' CG ' ' A' ' 16' ' ' ASP . 0.0 OUTLIER -50.44 -19.7 0.93 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.558 1.161 . . . . 0.0 110.288 179.989 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.569 ' O ' HD11 ' A' ' 21' ' ' ILE . 2.5 mttp -78.03 43.45 0.44 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.28 -179.947 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.517 ' HD2' ' CG ' ' A' ' 15' ' ' HIS . 2.3 mtp180 -115.53 -17.52 11.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.556 1.16 . . . . 0.0 110.293 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 59.5 t30 -109.21 28.08 8.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 109.292 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.909 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -108.35 -29.73 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 109.326 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.766 ' H ' HD12 ' A' ' 21' ' ' ILE . 14.6 p90 -47.27 -41.06 18.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 111.04 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.52 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 0.7 OUTLIER -73.59 -22.56 60.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.246 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.457 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.8 OUTLIER -71.38 -65.36 0.76 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 0.0 109.314 -179.992 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.909 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.94 -49.68 6.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.305 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -53.93 -26.79 27.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 110.316 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.464 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.7 OUTLIER -77.65 -19.81 54.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.282 -179.987 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -83.94 -27.68 28.37 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.108 . . . . 0.0 109.607 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -73.45 -27.87 61.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.464 HD12 ' HA ' ' A' ' 27' ' ' ASP . 75.4 mt -55.06 -28.33 51.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 0.0 109.311 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -95.59 15.36 20.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 0.0 109.327 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -111.1 -18.69 12.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.12 . . . . 0.0 109.287 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.2 mttt -45.93 -32.08 2.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.151 . . . . 0.0 109.261 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 10.1 mtm180 -111.2 -25.87 9.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.456 1.098 . . . . 0.0 110.296 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.538 ' O ' HG22 ' A' ' 36' ' ' THR . 0.2 OUTLIER 42.56 -101.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.134 . . . . 0.0 109.326 -179.975 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.538 HG22 ' O ' ' A' ' 35' ' ' LYS . 5.1 t 45.09 -169.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.554 1.159 . . . . 0.0 110.383 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' VAL . . . . . 0.526 HG22 ' N ' ' A' ' 38' ' ' THR . 5.8 p -109.36 166.82 4.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.424 1.077 . . . . 0.0 109.294 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' THR . . . . . 0.724 HG23 ' N ' ' A' ' 39' ' ' ALA . 0.6 OUTLIER -104.84 -168.32 1.46 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.094 . . . . 0.0 110.419 -179.998 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.724 ' N ' HG23 ' A' ' 38' ' ' THR . . . -170.8 160.99 7.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.284 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.5 mt 46.97 62.19 2.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 0.0 109.367 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 11.5 ptpt -52.0 176.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.292 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . 55.42 170.43 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -139.46 -60.53 0.04 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.513 1.133 . . . . 0.0 111.015 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 4.9 tm-20 -163.89 102.59 0.89 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.471 0.748 . . . . 0.0 110.285 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 109.289 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 62.1 mtp . . . . . 0 N--CA 1.453 -0.314 0 CA-C-O 120.557 0.218 . . . . 0.0 110.982 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . 0.563 ' CZ ' ' HB3' ' A' ' 4' ' ' TRP . 0.1 OUTLIER -61.95 -169.19 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 0.0 110.945 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.889 HD13 ' N ' ' A' ' 4' ' ' TRP . 0.2 OUTLIER -121.58 136.11 59.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 -179.962 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.889 ' N ' HD13 ' A' ' 3' ' ' ILE . 2.7 p-90 -132.49 143.88 50.07 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.551 1.157 . . . . 0.0 107.999 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.493 HG23 ' CD1' ' A' ' 3' ' ' ILE . 72.9 p -152.26 -139.76 0.09 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.499 1.125 . . . . 0.0 110.441 179.946 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.4 m -150.44 63.49 0.95 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.967 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 42.88 52.16 5.7 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.493 1.121 . . . . 0.0 110.968 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 7.6 ptt180 -53.37 136.11 37.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 0.773 . . . . 0.0 110.296 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.587 HG22 ' H ' ' A' ' 10' ' ' SER . 2.1 m -85.02 -158.26 0.35 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.456 1.098 . . . . 0.0 110.39 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . 0.587 ' H ' HG22 ' A' ' 9' ' ' THR . 33.1 t -83.91 164.47 19.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.997 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 37.5 m -64.76 -96.75 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.953 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 70.57 7.16 6.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.562 1.164 . . . . 0.0 110.033 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.596 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 24.0 p90 -117.67 -46.01 2.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 111.048 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.596 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.3 OUTLIER -97.35 -30.44 12.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 110.263 179.984 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -48.5 -29.24 3.96 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.497 1.123 . . . . 0.0 109.608 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -96.78 142.39 28.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 109.296 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 6.9 mt-10 -85.13 -95.45 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 110.308 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.451 ' O ' ' CG1' ' A' ' 21' ' ' ILE . 7.6 mtmt -85.15 6.35 26.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 109.261 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.427 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 1.9 mtp180 -79.7 -11.74 59.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 110.261 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 59.2 t30 -100.81 22.73 11.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 109.249 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 1.025 HD12 ' N ' ' A' ' 22' ' ' TYR . 2.6 pp -85.84 -54.1 9.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 109.326 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 1.025 ' N ' HD12 ' A' ' 21' ' ' ILE . 6.1 p90 -48.67 -37.49 18.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 111.041 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.483 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 1.7 tm0? -36.37 -30.64 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.481 1.113 . . . . 0.0 110.302 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.507 ' N ' ' O ' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -102.2 -69.22 0.79 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.556 1.16 . . . . 0.0 109.264 -179.973 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.886 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.5 mp -43.55 -64.8 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.127 . . . . 0.0 109.263 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.47 -23.8 4.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.108 . . . . 0.0 110.274 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.468 ' CB ' ' O ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER -74.63 -26.95 60.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.097 . . . . 0.0 109.29 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.444 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -85.22 -21.82 28.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.447 1.092 . . . . 0.0 109.595 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -68.71 -30.86 69.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 17.2 mt -61.22 -26.23 67.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.41 1.069 . . . . 0.0 109.304 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.06 66.67 0.84 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 109.34 179.947 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -112.16 -14.82 13.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 109.279 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -43.48 -31.67 0.75 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 3.9 mtm180 -111.44 -22.77 11.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 110.314 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.486 ' HG3' ' N ' ' A' ' 36' ' ' THR . 9.3 tptm 57.7 161.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.486 ' N ' ' HG3' ' A' ' 35' ' ' LYS . 2.8 m -56.23 161.44 2.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 110.415 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' VAL . . . . . 0.539 HG22 ' N ' ' A' ' 38' ' ' THR . 7.1 p -70.62 168.2 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' THR . . . . . 0.539 ' N ' HG22 ' A' ' 37' ' ' VAL . 1.6 m -50.54 154.38 1.34 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 110.382 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -58.69 -177.09 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 109.282 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 5.2 mt -111.21 66.22 0.63 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.108 . . . . 0.0 109.291 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.9 177.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 109.286 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -170.66 106.02 0.28 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.298 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -128.06 67.73 0.55 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.502 1.126 . . . . 0.0 110.978 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 35.1 tt0 41.51 86.72 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 0.781 . . . . 0.0 110.308 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 10.3 ptm . . . . . 0 N--CA 1.454 -0.267 0 CA-C-O 120.543 0.211 . . . . 0.0 110.987 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . 0.566 ' CE2' ' O ' ' A' ' 3' ' ' ILE . 48.4 t80 54.99 166.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.998 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.566 ' O ' ' CE2' ' A' ' 2' ' ' PHE . 8.9 tp -91.61 124.44 44.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 59.9 p-90 -101.47 -22.83 14.44 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 0.0 107.995 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.411 ' OG1' HD11 ' A' ' 3' ' ' ILE . 70.5 p -57.76 -50.95 71.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.434 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 96.2 p -104.87 68.94 0.85 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.483 1.114 . . . . 0.0 110.016 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -54.46 -107.02 0.01 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.492 1.12 . . . . 0.0 110.975 -179.954 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -88.04 140.2 29.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 0.757 . . . . 0.0 110.264 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.5 p -107.23 -167.68 1.3 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 110.401 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 90.2 p -48.98 177.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 110.023 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.556 ' HB3' ' CE1' ' A' ' 15' ' ' HIS . 0.5 OUTLIER -73.12 -4.54 33.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.15 . . . . 0.0 110.011 179.965 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 16.8 m -88.01 42.09 1.04 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.038 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.604 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 18.2 p90 -116.37 -46.09 2.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 0.0 111.008 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.604 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -99.57 -30.14 12.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 110.343 179.963 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . 0.556 ' CE1' ' HB3' ' A' ' 11' ' ' SER . 13.3 m170 -61.92 -134.28 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 109.628 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.494 ' CG ' ' N ' ' A' ' 17' ' ' GLU . 5.2 t70 54.56 171.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.295 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.494 ' N ' ' CG ' ' A' ' 16' ' ' ASP . 0.2 OUTLIER -48.33 -20.63 0.42 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 1.097 . . . . 0.0 110.301 -179.981 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.567 ' O ' HD11 ' A' ' 21' ' ' ILE . 3.6 mttt -76.9 43.69 0.36 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.335 179.944 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.502 ' CG ' ' HA ' ' A' ' 15' ' ' HIS . 0.6 OUTLIER -115.94 -17.09 11.04 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 110.319 179.985 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 20.3 t-20 -109.57 27.92 9.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.882 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -108.28 -29.71 2.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.585 1.178 . . . . 0.0 109.335 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.776 ' H ' HD12 ' A' ' 21' ' ' ILE . 14.5 p90 -47.96 -41.56 25.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 110.957 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.519 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 27.8 tp60 -72.67 -20.68 61.2 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.116 . . . . 0.0 110.309 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.446 ' N ' ' O ' ' A' ' 21' ' ' ILE . 10.2 tttm -73.25 -64.66 0.93 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.882 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.85 -49.92 6.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -54.9 -27.1 40.44 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.296 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.437 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.5 OUTLIER -79.6 -17.71 53.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.336 179.952 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.529 ' HA ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -96.02 -11.5 26.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.575 179.984 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.437 ' O ' ' N ' ' A' ' 32' ' ' ASP . 1.2 t70 -72.37 -29.08 63.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 0.0 109.309 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 5.9 mt -54.95 -25.7 31.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 109.326 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.529 HD12 ' HA ' ' A' ' 28' ' ' HIS . 0.4 OUTLIER -90.22 16.82 7.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.324 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.442 ' CB ' ' CB ' ' A' ' 35' ' ' LYS . 0.0 OUTLIER -39.86 135.23 1.3 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.559 1.162 . . . . 0.0 109.322 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 9.4 mttt -82.65 -43.33 17.06 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.469 1.106 . . . . 0.0 109.313 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.407 ' O ' ' C ' ' A' ' 35' ' ' LYS . 8.8 mtm180 -97.28 -51.31 4.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 110.276 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.442 ' CB ' ' CB ' ' A' ' 32' ' ' ASP . 8.7 tttt -40.16 -48.27 2.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.296 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.713 HG23 ' N ' ' A' ' 37' ' ' VAL . 0.6 OUTLIER -61.94 -166.95 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.536 1.148 . . . . 0.0 110.382 179.958 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' VAL . . . . . 0.744 HG13 ' N ' ' A' ' 38' ' ' THR . 0.4 OUTLIER 45.8 -170.36 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.28 179.984 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' THR . . . . . 0.744 ' N ' HG13 ' A' ' 37' ' ' VAL . 0.6 OUTLIER -59.64 -167.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.542 1.151 . . . . 0.0 110.374 -179.996 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.739 ' N ' HG23 ' A' ' 38' ' ' THR . . . -170.74 178.32 3.58 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.3 mt -117.42 78.48 1.23 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.6 pttm -51.95 177.55 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . 53.98 175.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.158 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -151.89 -81.12 0.03 OUTLIER Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.502 1.126 . . . . 0.0 110.982 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 20.2 tt0 -171.25 134.83 0.92 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 0.748 . . . . 0.0 110.287 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.239 179.96 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.288 0 CA-C-O 120.498 0.189 . . . . 0.0 111.03 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -59.0 -167.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 111.011 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.626 HG13 HG23 ' A' ' 5' ' ' THR . 5.3 tp -110.94 136.89 45.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.415 ' O ' ' C ' ' A' ' 5' ' ' THR . 61.6 p-90 -92.75 -20.55 20.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 107.978 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.651 ' HB ' HD12 ' A' ' 40' ' ' LEU . 34.7 p -36.85 -90.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 1.158 . . . . 0.0 110.363 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 3.2 t 39.23 90.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.538 1.149 . . . . 0.0 109.971 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.681 ' HA3' HD21 ' A' ' 40' ' ' LEU . . . -131.69 -130.24 3.12 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.551 1.157 . . . . 0.0 110.992 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -81.66 147.04 29.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 0.778 . . . . 0.0 110.287 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.3 p -113.62 -167.82 1.25 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 110.416 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.9 m -84.02 154.37 23.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.965 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.404 ' O ' ' C ' ' A' ' 12' ' ' SER . 25.9 p -81.2 -99.18 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.454 1.096 . . . . 0.0 109.984 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . 0.404 ' C ' ' O ' ' A' ' 11' ' ' SER . 3.0 m 38.95 34.28 0.09 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.484 1.115 . . . . 0.0 110.013 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.624 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 9.4 p90 -130.19 -45.04 1.13 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.537 1.148 . . . . 0.0 111.01 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.624 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -98.06 -47.49 5.49 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 0.0 110.276 -179.995 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -40.76 -47.51 2.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 0.0 109.595 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.463 ' O ' ' ND2' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -93.42 132.66 37.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 109.29 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.505 ' O ' ' ND2' ' A' ' 20' ' ' ASN . 0.8 OUTLIER -86.53 -85.59 0.16 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 110.31 179.974 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.964 ' O ' HD11 ' A' ' 21' ' ' ILE . 23.3 mttt -86.23 15.33 5.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.151 . . . . 0.0 109.302 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.432 ' O ' ' CD1' ' A' ' 22' ' ' TYR . 1.4 mtp85 -108.84 -10.17 15.13 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.527 1.142 . . . . 0.0 110.329 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.505 ' ND2' ' O ' ' A' ' 17' ' ' GLU . 1.1 p30 -113.22 26.35 10.53 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.506 1.129 . . . . 0.0 109.258 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.964 HD11 ' O ' ' A' ' 18' ' ' LYS . 1.1 pp -106.71 -36.73 3.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.872 ' H ' HD12 ' A' ' 21' ' ' ILE . 14.0 p90 -52.33 -43.71 64.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 0.0 111.007 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.574 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 30.5 tt0 -64.48 -30.4 71.43 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 110.321 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.458 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -58.49 -60.8 3.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.47 1.106 . . . . 0.0 109.321 179.968 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.593 HD12 ' HA ' ' A' ' 22' ' ' TYR . 2.3 mt -42.91 -56.7 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.34 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -59.18 -30.39 68.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.505 1.128 . . . . 0.0 110.293 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.458 ' N ' ' O ' ' A' ' 24' ' ' LYS . 5.8 t0 -68.51 -26.65 65.55 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.557 1.161 . . . . 0.0 109.258 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.581 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -73.97 -41.72 61.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.627 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -59.14 -67.44 0.37 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 109.298 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.412 ' O ' ' C ' ' A' ' 31' ' ' LEU . 7.4 mt -63.85 -17.36 63.07 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.308 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.581 HD12 ' O ' ' A' ' 28' ' ' HIS . 0.2 OUTLIER 38.15 78.59 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.303 -179.967 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.443 ' C ' ' N ' ' A' ' 34' ' ' ARG . 0.4 OUTLIER -113.72 -13.37 12.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 109.33 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.413 ' C ' ' O ' ' A' ' 32' ' ' ASP . 0.2 OUTLIER -39.38 -31.06 0.07 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 109.328 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.443 ' N ' ' C ' ' A' ' 32' ' ' ASP . 12.4 mtp85 -86.71 -97.87 0.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 110.287 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 13.7 tptt 39.44 -99.4 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.726 HG23 ' N ' ' A' ' 37' ' ' VAL . 0.6 OUTLIER -172.23 -167.04 0.44 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 110.393 -179.975 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' VAL . . . . . 0.726 ' N ' HG23 ' A' ' 36' ' ' THR . 11.8 p -100.99 171.49 1.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 109.333 179.947 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' THR . . . . . 0.529 ' H ' HG22 ' A' ' 37' ' ' VAL . 0.3 OUTLIER -115.38 -177.02 3.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 110.366 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -74.39 -173.23 1.66 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.512 1.132 . . . . 0.0 109.329 179.955 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.681 HD21 ' HA3' ' A' ' 7' ' ' GLY . 5.3 mt -74.21 62.73 0.95 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 109.313 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.7 176.23 9.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.141 . . . . 0.0 109.278 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . 55.59 171.78 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.33 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 163.21 76.9 0.03 OUTLIER Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.506 1.129 . . . . 0.0 110.975 -179.959 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -163.49 -43.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 0.751 . . . . 0.0 110.289 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 CA-C-O 120.557 0.217 . . . . 0.0 111.014 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 30.5 t80 -170.51 156.9 5.66 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 111.008 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 8.6 tp -87.98 122.54 39.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 109.347 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 11.6 p-90 -107.88 -29.83 8.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 108.02 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.652 HG23 ' N ' ' A' ' 6' ' ' SER . 11.8 t -91.5 -139.24 0.17 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.539 1.149 . . . . 0.0 110.371 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.652 ' N ' HG23 ' A' ' 5' ' ' THR . 10.9 p 48.5 95.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 0.0 109.985 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -47.1 -42.4 16.35 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.515 1.134 . . . . 0.0 111.045 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 1.9 mmp_? -75.87 151.75 37.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 0.732 . . . . 0.0 110.303 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.4 p -107.05 -167.7 1.31 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 110.41 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 60.8 p -44.06 163.43 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.476 1.11 . . . . 0.0 109.981 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 30.2 t -60.77 -95.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.101 . . . . 0.0 109.99 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 65.29 10.65 6.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.996 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.616 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 16.4 p90 -117.51 -46.08 2.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.511 1.132 . . . . 0.0 111.028 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.616 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.8 OUTLIER -94.65 -40.45 9.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 110.272 -179.968 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . 0.409 ' C ' ' O ' ' A' ' 14' ' ' ARG . 0.2 OUTLIER -38.9 -67.34 0.22 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.567 179.996 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -39.28 142.76 0.23 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.331 179.974 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -85.34 -92.78 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.273 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.76 ' O ' HG23 ' A' ' 21' ' ' ILE . 0.0 OUTLIER -84.92 -4.22 59.03 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.991 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.506 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 4.7 mtp180 -67.23 -9.03 36.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.313 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 61.0 t30 -101.3 22.17 12.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.552 1.158 . . . . 0.0 109.311 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 1.05 HD12 ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -84.64 -50.04 15.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 1.05 ' N ' HD12 ' A' ' 21' ' ' ILE . 7.0 p90 -46.26 -39.87 10.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 111.02 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.495 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 14.9 tt0 -74.78 -25.98 59.44 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.456 1.098 . . . . 0.0 110.282 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.454 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.0 OUTLIER -68.74 -67.75 0.45 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.956 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.3 mp -47.08 -49.45 7.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 -179.943 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -53.48 -26.56 21.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.464 1.102 . . . . 0.0 110.319 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.686 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.6 OUTLIER -79.55 -20.68 46.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 109.249 -179.949 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.517 ' HA ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -83.73 -23.98 31.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 109.607 179.987 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.437 ' O ' ' N ' ' A' ' 32' ' ' ASP . 0.4 OUTLIER -79.68 -28.18 40.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 109.289 -179.969 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.686 HD12 ' HA ' ' A' ' 27' ' ' ASP . 55.4 mt -54.93 -22.91 16.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.333 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.517 HD12 ' HA ' ' A' ' 28' ' ' HIS . 0.4 OUTLIER -90.17 16.62 8.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.437 ' N ' ' O ' ' A' ' 29' ' ' ASP . 0.1 OUTLIER -53.8 -20.66 6.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 109.289 -179.964 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 3.3 mttt -44.49 -32.17 1.31 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 109.281 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.413 ' O ' ' O ' ' A' ' 32' ' ' ASP . 0.4 OUTLIER -97.88 -170.92 2.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.32 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.473 ' HG3' ' N ' ' A' ' 36' ' ' THR . 14.2 tptm 70.14 163.02 0.24 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.501 HG22 ' H ' ' A' ' 37' ' ' VAL . 3.1 m -49.61 178.52 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 110.348 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' VAL . . . . . 0.59 ' O ' HG22 ' A' ' 38' ' ' THR . 9.9 p -57.69 -42.56 81.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 109.262 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' THR . . . . . 0.59 HG22 ' O ' ' A' ' 37' ' ' VAL . 6.9 t 47.09 -174.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 110.417 -179.964 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.441 ' N ' ' OG1' ' A' ' 38' ' ' THR . . . -170.62 158.42 6.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.113 . . . . 0.0 109.273 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.6 mt -118.82 84.54 2.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 0.0 109.287 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -51.81 178.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.545 1.153 . . . . 0.0 109.301 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -170.66 127.73 0.77 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.285 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -155.47 -100.76 0.18 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.527 1.142 . . . . 0.0 110.987 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 4.2 tt0 -164.79 -56.46 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.549 0.793 . . . . 0.0 110.32 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.1 mtp . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.464 0.173 . . . . 0.0 111.04 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . 0.586 ' CE2' ' O ' ' A' ' 3' ' ' ILE . 49.1 t80 55.42 166.53 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 0.0 111.046 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.586 ' O ' ' CE2' ' A' ' 2' ' ' PHE . 9.2 tp -94.87 126.03 47.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 109.32 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 67.6 p-90 -105.58 -22.5 12.97 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 71.8 p -54.35 -50.98 66.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 110.427 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -112.89 63.39 0.63 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.113 . . . . 0.0 109.979 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -147.03 98.93 0.2 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.526 1.141 . . . . 0.0 110.965 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 1.7 ptt-85 -46.94 151.31 0.64 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 0.762 . . . . 0.0 110.297 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -116.73 -167.95 1.38 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.387 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.6 m -39.49 147.37 0.08 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 0.0 109.945 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -85.08 -4.93 59.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.986 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . 0.436 ' O ' ' NH2' ' A' ' 19' ' ' ARG . 16.7 t -88.44 41.8 1.03 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.158 . . . . 0.0 110.004 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.608 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 20.4 p90 -115.62 -46.19 2.87 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.114 . . . . 0.0 110.952 -179.939 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.608 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.1 OUTLIER -97.15 -27.03 14.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.552 1.158 . . . . 0.0 110.286 -179.973 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 26.7 m170 -49.05 -42.84 39.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 109.611 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -81.28 140.41 34.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.267 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -85.51 -24.85 27.16 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.294 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.761 ' O ' HD12 ' A' ' 21' ' ' ILE . 3.2 mtmt -82.45 6.44 17.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.474 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -95.06 -5.65 43.89 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.445 1.091 . . . . 0.0 110.344 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 50.0 t30 -114.15 28.26 8.88 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.497 1.123 . . . . 0.0 109.309 179.936 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.931 HD13 ' N ' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -109.86 -36.79 3.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 -179.965 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.931 ' N ' HD13 ' A' ' 21' ' ' ILE . 28.8 p90 -41.39 -46.2 3.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 110.997 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.564 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 11.1 tt0 -60.37 -37.9 82.22 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 110.324 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.472 ' N ' ' O ' ' A' ' 21' ' ' ILE . 10.9 tttt -53.42 -72.37 0.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.255 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.56 ' H ' HD12 ' A' ' 25' ' ' ILE . 2.9 mp -47.19 -48.3 8.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -55.66 -27.41 49.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 110.315 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.415 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.2 OUTLIER -79.98 -19.82 46.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 0.0 109.303 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -84.71 -13.82 50.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 109.598 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.437 ' O ' ' N ' ' A' ' 32' ' ' ASP . 1.0 OUTLIER -90.31 -29.0 18.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.306 179.971 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 95.8 mt -55.43 -23.71 26.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 109.309 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -93.96 17.61 11.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.25 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.437 ' N ' ' O ' ' A' ' 29' ' ' ASP . 0.3 OUTLIER -49.04 -23.92 1.36 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.554 1.159 . . . . 0.0 109.28 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -42.81 -42.64 3.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.415 ' O ' ' O ' ' A' ' 32' ' ' ASP . 0.1 OUTLIER -82.1 -167.5 1.58 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.545 1.153 . . . . 0.0 110.317 -179.991 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.406 ' HB3' ' O ' ' A' ' 34' ' ' ARG . 0.8 OUTLIER 69.45 -78.06 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.122 . . . . 0.0 109.281 179.951 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 97.2 m -59.87 164.94 3.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 110.368 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' VAL . . . . . 0.708 HG22 ' H ' ' A' ' 38' ' ' THR . 3.7 p -129.88 -178.36 2.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.284 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' THR . . . . . 0.708 ' H ' HG22 ' A' ' 37' ' ' VAL . 0.6 OUTLIER -98.07 -172.6 2.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.49 1.119 . . . . 0.0 110.42 -179.975 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.87 156.69 5.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.316 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.2 mt 40.66 59.32 2.18 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 0.0 109.273 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.43 173.75 2.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.29 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -63.45 106.12 0.87 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 109.277 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 159.03 -86.83 0.12 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.5 1.125 . . . . 0.0 110.973 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 37.5 tt0 -179.93 -58.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 0.757 . . . . 0.0 110.304 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 1.1 p-10 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.152 . . . . 0.0 109.313 -179.999 . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 CA-C-O 120.505 0.193 . . . . 0.0 111.021 . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -52.69 -171.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 110.975 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.501 HG23 ' N ' ' A' ' 5' ' ' THR . 0.4 OUTLIER -87.11 -164.44 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.145 . . . . 0.0 109.284 -179.993 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.51 ' O ' ' C ' ' A' ' 5' ' ' THR . 66.9 p-90 -109.73 -23.14 11.57 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.51 1.131 . . . . 0.0 108.016 179.99 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.624 HG23 ' H ' ' A' ' 6' ' ' SER . 0.0 OUTLIER 28.6 -94.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 110.423 179.996 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.624 ' H ' HG23 ' A' ' 5' ' ' THR . 71.9 p -109.62 73.55 0.85 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 109.975 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -97.17 67.41 0.85 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.53 1.144 . . . . 0.0 110.978 -179.992 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.0 147.27 0.69 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.506 0.768 . . . . 0.0 110.303 179.98 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.5 p -107.74 -167.77 1.29 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 1.147 . . . . 0.0 110.403 179.99 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -43.35 136.52 3.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 110.038 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 23.0 m -76.73 -96.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 110.018 -179.982 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 70.78 6.95 6.04 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.485 1.116 . . . . 0.0 110.013 179.978 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.608 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 26.1 p90 -118.31 -46.25 2.6 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.585 1.178 . . . . 0.0 111.036 179.968 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.608 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 12.2 mtp180 -98.7 -29.72 12.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 110.295 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . 0.428 ' O ' ' C ' ' A' ' 16' ' ' ASP . 0.3 OUTLIER -59.57 -78.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.626 179.998 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.428 ' C ' ' O ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -37.2 133.36 0.67 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.328 179.945 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -85.82 -27.51 25.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 110.298 179.969 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.64 ' O ' HD11 ' A' ' 21' ' ' ILE . 2.2 mtpt -81.06 4.28 20.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 -179.998 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.403 ' HG3' ' CG ' ' A' ' 16' ' ' ASP . 0.5 OUTLIER -101.07 -11.94 19.23 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 110.329 179.989 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.6 t-20 -122.12 36.6 4.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.305 -179.995 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.839 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -108.87 -30.56 2.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 109.28 -179.972 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.791 ' H ' HD12 ' A' ' 21' ' ' ILE . 33.0 p90 -53.69 -44.25 69.6 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.521 1.138 . . . . 0.0 111.028 -179.997 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.557 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 1.6 tt0 -69.81 -8.47 48.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.312 179.962 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -86.24 -64.34 1.17 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 179.988 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.839 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -46.84 -49.91 6.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.548 1.155 . . . . 0.0 109.294 179.962 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -53.73 -26.67 24.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.31 -179.982 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.449 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.6 OUTLIER -78.12 -20.59 51.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.276 179.972 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.406 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -89.04 -13.29 39.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 0.0 109.589 -179.954 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -76.24 -26.91 56.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.418 HD12 ' HA ' ' A' ' 27' ' ' ASP . 5.3 mt -57.6 -17.85 16.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.164 . . . . 0.0 109.348 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -69.19 66.03 0.16 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.543 1.152 . . . . 0.0 109.274 -179.994 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.408 ' N ' ' O ' ' A' ' 30' ' ' LEU . 0.1 OUTLIER -110.53 -23.91 10.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.346 179.926 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 5.8 mttt -61.19 -36.36 79.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 1.148 . . . . 0.0 109.296 179.959 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.447 ' O ' ' N ' ' A' ' 36' ' ' THR . 1.2 mtm180 -113.34 -26.75 8.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 0.0 110.322 179.969 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.402 ' HG3' ' N ' ' A' ' 36' ' ' THR . 9.7 tptt 44.74 -96.63 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.47 1.106 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.48 HG22 ' OG1' ' A' ' 38' ' ' THR . 2.7 m -45.95 161.71 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.37 -179.986 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 37' ' ' VAL . . . . . 0.403 ' O ' ' C ' ' A' ' 38' ' ' THR . 0.3 OUTLIER -109.29 -18.83 7.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.434 1.084 . . . . 0.0 109.3 179.98 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 38' ' ' THR . . . . . 0.48 ' OG1' HG22 ' A' ' 36' ' ' THR . 0.5 OUTLIER -37.76 148.0 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.459 1.099 . . . . 0.0 110.387 179.991 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.72 176.11 4.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.552 1.157 . . . . 0.0 109.293 180.0 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.9 mt -126.53 70.26 1.25 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.33 179.974 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.4 pttp -51.88 176.75 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 -179.991 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -170.65 162.62 7.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 -179.961 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 118.84 110.01 2.39 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.509 1.131 . . . . 0.0 110.987 -179.996 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 4.8 tt0 -168.63 132.81 1.54 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 0.775 . . . . 0.0 110.263 179.956 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 109.312 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.4 mpp? . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.468 0.175 . . . . 0.0 111.043 . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . 0.59 ' CZ ' ' O ' ' A' ' 3' ' ' ILE . 16.5 t80 55.79 163.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 111.006 179.977 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.59 ' O ' ' CZ ' ' A' ' 2' ' ' PHE . 2.6 mm -125.98 138.85 53.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.28 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 67.8 p-90 -108.71 -23.63 11.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 108.039 179.985 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.508 ' OG1' HG23 ' A' ' 3' ' ' ILE . 67.5 p -39.03 -52.79 1.82 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.436 1.085 . . . . 0.0 110.39 179.995 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 37.3 t -174.96 109.35 0.11 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.129 . . . . 0.0 110.018 179.998 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -38.51 -90.42 0.01 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.541 1.15 . . . . 0.0 110.98 -179.953 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.405 ' HB3' ' NH1' ' A' ' 8' ' ' ARG . 1.5 ptp180 -59.19 133.76 56.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 0.753 . . . . 0.0 110.286 -179.983 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.553 HG22 ' H ' ' A' ' 10' ' ' SER . 2.0 m -82.8 -157.82 0.24 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.443 1.09 . . . . 0.0 110.417 179.973 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . 0.553 ' H ' HG22 ' A' ' 9' ' ' THR . 75.6 m -80.92 -174.41 4.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.978 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 23.5 m -76.24 -96.03 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.538 1.149 . . . . 0.0 109.999 179.995 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 1.4 m 70.25 7.63 6.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.15 . . . . 0.0 110.009 -179.976 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.618 ' CE2' ' CG ' ' A' ' 14' ' ' ARG . 28.2 p90 -118.41 -46.11 2.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 110.993 179.994 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.618 ' CG ' ' CE2' ' A' ' 13' ' ' TYR . 5.0 mmm-85 -97.3 -30.37 13.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.291 -179.985 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -49.53 -23.56 1.67 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.576 1.172 . . . . 0.0 109.591 179.982 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -91.14 133.98 34.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -85.3 -90.05 0.1 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.132 . . . . 0.0 110.312 179.965 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.522 ' HA ' ' CG2' ' A' ' 21' ' ' ILE . 15.9 mttt -86.44 16.17 4.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.534 1.146 . . . . 0.0 109.342 179.971 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -102.68 -5.56 23.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 110.326 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.44 ' HA ' ' CE2' ' A' ' 22' ' ' TYR . 10.4 t-20 -118.34 29.55 7.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 179.97 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 1.043 HD13 ' N ' ' A' ' 22' ' ' TYR . 0.0 OUTLIER -99.89 -29.11 3.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.339 179.946 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 1.043 ' N ' HD13 ' A' ' 21' ' ' ILE . 47.6 p90 -46.67 -46.21 19.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 110.989 -179.955 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.653 ' N ' ' CD1' ' A' ' 22' ' ' TYR . 0.1 OUTLIER -65.57 -21.83 66.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 110.309 -179.994 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.463 ' N ' ' O ' ' A' ' 21' ' ' ILE . 2.2 tttt -68.02 -62.26 1.49 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 109.33 179.971 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.449 HD11 HG12 ' A' ' 21' ' ' ILE . 1.9 mp -45.48 -46.76 4.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.319 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 2.3 mtp180 -63.79 -31.68 72.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 110.296 179.968 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.986 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.4 OUTLIER -72.81 -20.65 61.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.105 . . . . 0.0 109.34 179.967 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.487 ' CE1' ' CD ' ' A' ' 33' ' ' LYS . 0.1 OUTLIER -83.72 -11.31 57.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.564 1.165 . . . . 0.0 109.6 179.991 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -104.11 -25.7 12.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.512 1.133 . . . . 0.0 109.328 179.981 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.986 HD12 ' HA ' ' A' ' 27' ' ' ASP . 8.7 mt -64.63 -12.06 41.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.107 . . . . 0.0 109.299 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.608 HD12 ' O ' ' A' ' 27' ' ' ASP . 0.7 OUTLIER -104.46 -133.27 0.31 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.99 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -115.4 -13.62 11.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.487 ' CD ' ' CE1' ' A' ' 28' ' ' HIS . 4.7 mttp -45.83 -34.12 3.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.327 179.953 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.405 ' NH2' ' HB3' ' A' ' 28' ' ' HIS . 3.5 mtt-85 -139.15 -70.01 0.42 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 110.297 179.99 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.488 ' HG3' ' N ' ' A' ' 36' ' ' THR . 15.5 tptt 57.41 161.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.303 -179.944 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.488 ' N ' ' HG3' ' A' ' 35' ' ' LYS . 13.5 t -149.22 178.89 8.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 110.379 179.996 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 37' ' ' VAL . . . . . 0.541 HG22 ' N ' ' A' ' 38' ' ' THR . 8.5 p -73.06 169.12 1.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.336 179.972 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 38' ' ' THR . . . . . 0.541 ' N ' HG22 ' A' ' 37' ' ' VAL . 1.6 m -49.24 170.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 110.439 179.948 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.79 175.12 4.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -179.956 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.2 mt -107.65 87.65 2.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 109.264 -179.988 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 10.0 pttt -51.86 177.25 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.344 179.98 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -170.56 137.72 1.4 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.45 1.094 . . . . 0.0 109.322 179.981 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -163.38 -61.74 0.02 OUTLIER Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.545 1.153 . . . . 0.0 111.006 179.997 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 16.9 tt0 62.41 149.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 0.775 . . . . 0.0 110.276 179.952 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 10.5 p30 . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 109.252 -179.99 . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.458 ' O ' ' N ' ' A' ' 3' ' ' ILE . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.496 0.189 . . . . 0.0 111.034 . . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . 0.4 ' O ' ' C ' ' A' ' 3' ' ' ILE . 14.7 t80 38.32 29.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 110.975 179.959 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.458 ' N ' ' O ' ' A' ' 1' ' ' MET . 1.0 OUTLIER -39.75 136.59 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 0.0 109.333 -179.981 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 69.4 p-90 -116.1 -41.16 3.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 107.981 -179.958 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.671 HG23 ' H ' ' A' ' 6' ' ' SER . 0.1 OUTLIER -42.75 -86.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 0.0 110.398 -179.968 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.671 ' H ' HG23 ' A' ' 5' ' ' THR . 0.3 OUTLIER 48.32 96.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 110.016 -179.984 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -87.84 -125.05 2.15 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.436 1.085 . . . . 0.0 110.996 179.971 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.81 119.45 20.6 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.505 0.767 . . . . 0.0 110.308 179.978 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.593 HG22 ' H ' ' A' ' 10' ' ' SER . 2.2 m -82.94 -157.9 0.25 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 110.415 179.97 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . 0.593 ' H ' HG22 ' A' ' 9' ' ' THR . 33.4 m -83.69 170.81 13.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 109.97 -179.978 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.68 -96.15 0.05 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 110.026 -179.988 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 2.3 t 70.72 6.89 6.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 110.007 179.988 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.605 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 27.3 p90 -118.37 -46.07 2.6 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 111.016 179.958 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.605 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -97.72 -27.0 14.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.102 . . . . 0.0 110.302 -179.989 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 1.1 m170 -50.8 -26.61 5.91 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 109.598 179.977 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.408 ' CB ' ' HB2' ' A' ' 19' ' ' ARG . 0.0 OUTLIER -95.3 141.94 28.29 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.519 1.137 . . . . 0.0 109.344 179.959 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 6.8 mm-40 -85.19 -94.93 0.07 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.54 1.15 . . . . 0.0 110.337 179.99 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.652 ' HE2' HG21 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -85.16 8.06 19.59 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 109.327 179.983 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.499 ' O ' ' CE1' ' A' ' 22' ' ' TYR . 3.1 mtp180 -83.11 -12.75 56.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 110.271 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 14.8 t-20 -101.97 24.43 10.03 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.575 1.172 . . . . 0.0 109.311 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 1.047 HD12 ' N ' ' A' ' 22' ' ' TYR . 2.3 pp -87.78 -49.4 14.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.506 1.129 . . . . 0.0 109.297 179.983 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 1.047 ' N ' HD12 ' A' ' 21' ' ' ILE . 7.6 p90 -45.82 -40.46 9.79 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.534 1.146 . . . . 0.0 111.031 179.967 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.499 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 5.3 tt0 -73.71 -27.23 61.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.508 1.13 . . . . 0.0 110.296 179.99 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.1 OUTLIER -67.18 -68.02 0.41 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 -179.996 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.953 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.4 mp -46.98 -49.69 6.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 179.98 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -53.84 -26.66 25.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 110.269 -179.94 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.458 ' HA ' HD12 ' A' ' 30' ' ' LEU . 3.0 t0 -77.36 -20.43 54.79 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.556 1.16 . . . . 0.0 109.317 179.997 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.4 ' N ' ' O ' ' A' ' 25' ' ' ILE . 0.0 OUTLIER -89.63 -21.87 22.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.613 -179.999 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -78.93 -27.2 43.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 109.336 179.978 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.458 HD12 ' HA ' ' A' ' 27' ' ' ASP . 55.1 mt -56.27 -30.21 62.15 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 0.0 109.273 -179.984 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -93.81 15.49 16.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 109.306 -179.995 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.462 ' HA ' ' CB ' ' A' ' 35' ' ' LYS . 0.1 OUTLIER -111.31 -18.86 12.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.11 . . . . 0.0 109.28 -179.989 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.5 mttt -43.34 -31.67 0.69 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.138 . . . . 0.0 109.325 179.998 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 7.8 mtp180 -105.24 -25.48 12.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 110.3 179.957 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.462 ' CB ' ' HA ' ' A' ' 32' ' ' ASP . 2.7 tttt -63.85 -73.66 0.11 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.115 . . . . 0.0 109.276 179.972 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.744 HG22 ' H ' ' A' ' 37' ' ' VAL . 5.1 m 37.96 -159.52 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.522 1.139 . . . . 0.0 110.383 -179.979 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 37' ' ' VAL . . . . . 0.744 ' H ' HG22 ' A' ' 36' ' ' THR . 5.1 p -80.58 178.64 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 -179.96 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 38' ' ' THR . . . . . 0.703 ' H ' HG22 ' A' ' 37' ' ' VAL . 1.3 m 38.1 -160.09 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 110.366 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.482 ' H ' HG22 ' A' ' 38' ' ' THR . . . 57.55 162.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.337 -179.997 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.3 mt 42.28 89.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 -179.983 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 5.3 pttt -51.9 176.35 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.32 179.992 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -170.61 179.86 3.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.309 -179.979 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -115.6 -77.68 0.71 Allowed Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.477 1.11 . . . . 0.0 111.007 179.987 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 175.97 144.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 0.789 . . . . 0.0 110.304 179.973 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.577 1.173 . . . . 0.0 109.278 179.998 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.492 0.186 . . . . 0.0 111.01 . . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -102.28 -175.26 2.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 111.0 -179.994 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.913 HD13 ' N ' ' A' ' 4' ' ' TRP . 0.0 OUTLIER -125.77 136.69 60.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.35 179.942 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.913 ' N ' HD13 ' A' ' 3' ' ' ILE . 3.3 p-90 -133.51 147.53 51.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 107.984 -179.989 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.859 HG23 ' O ' ' A' ' 4' ' ' TRP . 0.6 OUTLIER -166.99 129.07 1.7 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.123 . . . . 0.0 110.439 179.95 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 64.57 110.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.99 -179.986 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -39.26 -60.83 1.57 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.539 1.149 . . . . 0.0 110.971 179.998 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 38.2 mtt180 -65.69 136.24 56.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 0.786 . . . . 0.0 110.314 -179.993 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.4 p -107.1 -167.74 1.31 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 110.371 -179.992 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 5.0 m -74.06 169.62 17.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.133 . . . . 0.0 110.003 179.992 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -85.02 -4.86 59.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.45 1.094 . . . . 0.0 110.061 179.976 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 66.4 m -88.85 41.36 1.02 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.527 1.142 . . . . 0.0 109.989 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.609 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 19.5 p90 -115.03 -46.11 2.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 110.998 179.979 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.609 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -97.2 -27.89 14.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 110.296 -179.99 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . 0.409 ' O ' ' C ' ' A' ' 16' ' ' ASP . 0.2 OUTLIER -47.68 -55.66 8.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 109.621 179.953 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.444 ' CB ' ' HB2' ' A' ' 19' ' ' ARG . 0.0 OUTLIER -39.0 138.98 0.51 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 109.279 -179.991 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -85.61 -88.18 0.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.142 . . . . 0.0 110.27 179.998 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.789 ' O ' HD11 ' A' ' 21' ' ' ILE . 1.3 mttt -86.08 13.87 7.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 109.33 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.444 ' HB2' ' CB ' ' A' ' 16' ' ' ASP . 4.6 mtp180 -100.16 -11.19 20.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.325 179.991 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 9.2 t30 -117.33 32.93 5.88 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.918 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.2 pp -111.6 -27.19 2.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 179.972 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.782 ' N ' HD12 ' A' ' 21' ' ' ILE . 30.2 p90 -47.46 -40.69 18.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 111.013 179.991 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.497 ' N ' ' CG ' ' A' ' 22' ' ' TYR . 3.4 tp60 -75.22 -22.19 58.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.12 . . . . 0.0 110.287 179.993 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 21' ' ' ILE . 0.0 OUTLIER -72.21 -66.73 0.61 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 109.294 -179.993 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.918 HD12 ' O ' ' A' ' 21' ' ' ILE . 2.2 mp -40.13 -55.97 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.286 179.973 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . 0.446 ' O ' ' N ' ' A' ' 29' ' ' ASP . 0.0 OUTLIER -40.03 -56.02 1.94 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 -179.994 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.518 ' HA ' HD12 ' A' ' 30' ' ' LEU . 10.6 t70 -47.66 -36.21 10.71 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.749 ' HA ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -60.47 -35.22 75.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 109.635 -179.98 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.554 ' N ' ' CD2' ' A' ' 28' ' ' HIS . 4.0 t70 -64.11 -33.43 75.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 109.261 -179.994 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.518 HD12 ' HA ' ' A' ' 27' ' ' ASP . 33.8 mt -54.29 -20.45 7.14 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.317 -179.968 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.749 HD12 ' HA ' ' A' ' 28' ' ' HIS . 0.7 OUTLIER -89.93 16.31 8.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.33 179.991 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.438 ' N ' ' O ' ' A' ' 29' ' ' ASP . 0.1 OUTLIER -58.6 -20.73 49.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 0.0 109.305 -179.982 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -54.3 -34.1 60.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 109.258 -179.936 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 39.3 mtp180 -71.03 -69.0 0.4 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 -180.0 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 14.7 tttt -46.65 -64.04 0.86 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 109.283 -179.964 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 93.4 m -57.29 167.41 0.94 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 110.379 -179.971 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 37' ' ' VAL . . . . . 0.543 HG22 ' N ' ' A' ' 38' ' ' THR . 7.1 p -113.52 168.66 5.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 109.305 -179.971 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 38' ' ' THR . . . . . 0.543 ' N ' HG22 ' A' ' 37' ' ' VAL . 1.7 m -47.57 175.17 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 110.366 -179.996 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -170.72 156.3 5.14 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.321 179.999 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.4 mt -116.68 65.2 0.71 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.308 -180.0 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -51.86 178.06 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.555 1.16 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -45.22 123.96 4.36 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.502 1.127 . . . . 0.0 109.325 179.976 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -50.87 -83.48 0.03 OUTLIER Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.534 1.146 . . . . 0.0 111.012 179.97 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 33.2 mt-10 47.21 83.81 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 0.774 . . . . 0.0 110.306 -179.997 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.289 179.977 . . . . . . . . 1 1 . 1 stop_ save_