data_2jni_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 2jni _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 78.9 m . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 108.304 -0.998 . . . . 0.0 108.304 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 5.8 m -150.05 150.97 13.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.9 m-85 -94.21 158.6 15.52 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.479 1.112 . . . . 0.0 110.997 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.593 ' O ' ' CD1' ' A' ' 17' ' ' TYR . . . -150.12 160.01 43.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.324 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.456 ' CE1' ' HD3' ' A' ' 16' ' ' ARG . 14.2 m-85 -110.57 135.44 51.21 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 110.957 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.487 HG13 ' CD1' ' A' ' 17' ' ' TYR . 1.5 p -123.13 151.4 27.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 0.0 109.351 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 12.5 ttm180 -89.92 106.8 18.72 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 110.32 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -136.71 133.91 48.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER 62.63 35.59 14.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.161 . . . . 0.0 110.317 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.68 15.86 54.82 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.509 1.13 . . . . 0.0 110.979 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.5 t -128.77 162.71 35.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.518 0.775 . . . . 0.0 109.295 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.437 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -101.85 115.21 30.03 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.286 -179.992 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.408 ' N ' HD11 ' A' ' 14' ' ' LEU . 1.0 OUTLIER -109.07 141.76 23.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.323 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.456 ' HD3' ' CE1' ' A' ' 7' ' ' TYR . 0.9 OUTLIER -99.75 146.7 26.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 110.262 -179.964 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.593 ' CD1' ' O ' ' A' ' 6' ' ' ALA . 38.3 p90 -147.83 166.3 27.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 111.005 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 5.7 mtm-85 -106.43 138.27 42.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 110.308 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.4 mtp180 -125.9 160.79 29.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 110.281 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 18.3 m . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 108.321 179.981 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 80.0 m . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 108.326 -0.99 . . . . 0.0 108.326 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 22.9 m -150.31 156.3 6.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . 0.576 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.3 OUTLIER -94.02 140.56 29.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 111.02 179.982 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.592 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.14 157.49 43.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.302 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 19.3 m-85 -120.5 159.1 25.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 110.987 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.413 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 0.2 OUTLIER -145.49 156.45 13.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.105 . . . . 0.0 109.286 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -93.28 109.26 20.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 110.321 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -135.75 132.91 51.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.7 mtp85 62.18 36.65 14.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.147 . . . . 0.0 110.255 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 61.44 16.86 51.57 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.52 1.138 . . . . 0.0 110.956 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.9 t -128.68 159.77 40.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.487 0.757 . . . . 0.0 109.264 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.419 HD13 ' N ' ' A' ' 15' ' ' VAL . 0.1 OUTLIER -98.2 113.91 25.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 0.0 109.302 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.419 ' N ' HD13 ' A' ' 14' ' ' LEU . 1.1 t -104.88 143.18 16.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.125 . . . . 0.0 109.31 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -101.37 142.95 32.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.264 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.592 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 31.0 p90 -150.21 172.45 15.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 110.991 179.954 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 32.7 mtm-85 -136.48 129.02 30.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 110.315 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.422 ' HG3' ' CD1' ' A' ' 17' ' ' TYR . 11.4 mtp180 -131.9 160.58 35.29 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.494 1.121 . . . . 0.0 110.313 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 3.0 m . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 108.3 179.982 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 80.5 m . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 108.339 -0.986 . . . . 0.0 108.339 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 25.8 m -150.27 157.19 6.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 109.28 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . 0.438 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.4 OUTLIER -94.93 138.19 33.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 111.035 179.954 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.602 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.09 157.53 43.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 109.307 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 26.1 m-85 -116.71 157.95 24.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 111.024 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.442 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 1.6 p -141.3 158.88 22.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.32 110.5 22.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 110.348 179.948 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -135.54 131.32 51.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 109.333 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 62.37 36.81 14.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.346 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.48 15.11 52.05 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.531 1.144 . . . . 0.0 110.972 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.3 t -125.09 161.15 29.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.473 0.749 . . . . 0.0 109.318 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.442 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -98.93 113.96 26.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.456 1.098 . . . . 0.0 109.311 -179.98 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.419 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.4 t -105.47 144.68 14.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 109.285 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -99.63 142.02 31.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 110.313 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.602 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 30.1 p90 -150.14 172.7 14.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.444 1.09 . . . . 0.0 111.04 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . 0.464 ' HB2' ' CZ ' ' A' ' 18' ' ' ARG . 1.0 OUTLIER -136.3 130.43 32.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 110.316 179.962 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.425 ' HG3' ' CE1' ' A' ' 17' ' ' TYR . 10.5 mtp180 -134.03 160.36 37.97 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 0.0 110.305 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 2.7 m . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 108.314 -179.992 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.413 ' HA ' ' HA ' ' A' ' 20' ' ' CYS . 81.6 m . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 108.296 -1.001 . . . . 0.0 108.296 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 33.3 m -150.66 160.14 4.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 0.0 109.301 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . 0.523 ' CD2' ' HG2' ' A' ' 18' ' ' ARG . 4.2 m-85 -111.59 135.15 52.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 111.02 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.595 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.18 161.37 42.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.474 1.109 . . . . 0.0 109.333 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 17.0 m-85 -117.41 159.05 23.41 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 0.0 110.953 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.566 HG12 ' CD2' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -141.65 159.91 21.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.437 ' N ' ' CG2' ' A' ' 8' ' ' VAL . 12.1 ttp85 -96.54 108.38 20.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.304 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -132.67 131.33 59.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 58.6 mtp180 61.88 37.21 15.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.28 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 61.84 17.17 54.04 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.554 1.159 . . . . 0.0 111.016 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.6 t -127.11 159.31 37.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.467 0.745 . . . . 0.0 109.301 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.426 HD13 ' N ' ' A' ' 15' ' ' VAL . 0.1 OUTLIER -97.03 112.84 24.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.148 . . . . 0.0 109.316 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.426 ' N ' HD13 ' A' ' 14' ' ' LEU . 1.3 t -106.8 146.51 13.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -99.54 145.16 27.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.439 1.087 . . . . 0.0 110.288 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.595 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 33.3 p90 -150.05 156.23 41.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 111.0 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . 0.523 ' HG2' ' CD2' ' A' ' 5' ' ' TYR . 8.3 mtp180 -128.33 126.91 41.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 0.0 110.315 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 10.8 mtp180 -138.04 159.36 42.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 110.321 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . 0.413 ' HA ' ' HA ' ' A' ' 3' ' ' CYS . 1.5 m . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.14 . . . . 0.0 108.32 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.4 m . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 108.282 -1.007 . . . . 0.0 108.282 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 12.0 m -139.56 151.52 22.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . 0.612 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -97.84 139.89 33.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 111.002 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.606 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.06 159.1 44.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 9.9 m-85 -103.65 149.38 25.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 111.0 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 2.7 p -139.71 161.04 27.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 109.341 179.923 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 2.1 ttp85 -91.94 106.71 18.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 110.298 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -129.53 128.95 66.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.572 1.17 . . . . 0.0 109.332 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 56.6 mtt85 62.3 36.25 14.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.296 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.46 16.48 58.52 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.54 1.15 . . . . 0.0 111.025 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.3 t -126.8 161.63 33.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.434 0.726 . . . . 0.0 109.331 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.423 HD13 ' N ' ' A' ' 15' ' ' VAL . 0.1 OUTLIER -99.92 113.58 26.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 109.288 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.423 ' N ' HD13 ' A' ' 14' ' ' LEU . 1.7 t -118.75 147.92 21.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 109.296 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -95.92 148.44 22.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 110.311 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.606 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 51.1 p90 -150.06 168.97 22.34 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 110.983 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . 0.546 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 6.3 mtp180 -128.67 132.37 48.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.137 . . . . 0.0 110.334 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.2 mtp180 -126.37 160.64 29.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 110.288 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 75.3 m . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 108.334 179.991 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.0 m . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 108.307 -0.997 . . . . 0.0 108.307 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.2 m -138.69 152.07 24.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . 0.616 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -97.71 139.99 32.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 111.037 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.606 ' O ' ' CD1' ' A' ' 17' ' ' TYR . . . -150.09 158.7 44.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.342 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 9.8 m-85 -103.67 148.39 26.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 0.0 111.034 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 2.7 p -138.56 160.58 31.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 11.3 ttm180 -92.0 106.86 18.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 110.349 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -129.77 128.87 65.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 0.0 109.284 -179.941 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 62.36 36.23 14.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 110.3 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.58 16.22 58.44 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.478 1.111 . . . . 0.0 111.001 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.3 t -126.38 161.51 32.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.466 0.745 . . . . 0.0 109.304 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.423 HD11 ' N ' ' A' ' 15' ' ' VAL . 0.1 OUTLIER -100.18 113.74 26.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 0.0 109.278 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.423 ' N ' HD11 ' A' ' 14' ' ' LEU . 1.6 t -118.7 147.63 22.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 109.309 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -95.79 148.52 22.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.161 . . . . 0.0 110.326 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.606 ' CD1' ' O ' ' A' ' 6' ' ' ALA . 51.6 p90 -150.07 168.91 22.54 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 110.989 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . 0.529 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 17.1 mtp180 -128.36 132.04 48.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.296 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.3 mtp180 -126.08 160.6 29.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 110.304 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 72.3 m . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 108.328 179.987 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 5.7 m . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 108.299 -1.0 . . . . 0.0 108.299 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.0 m -137.75 151.89 26.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.14 . . . . 0.0 109.287 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . 0.61 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -98.55 139.09 34.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 111.038 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.608 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.08 159.13 44.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.587 ' CE1' ' NE ' ' A' ' 16' ' ' ARG . 9.8 m-85 -103.48 149.3 24.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 111.02 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 2.7 p -139.07 160.88 29.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.321 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 5.7 ttp180 -91.97 106.7 18.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.322 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -129.59 128.77 66.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.309 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.0 mtt180 62.38 36.19 14.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.311 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.55 16.37 58.57 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.474 1.109 . . . . 0.0 111.014 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.3 t -126.59 161.61 32.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.502 0.766 . . . . 0.0 109.283 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.422 HD13 ' N ' ' A' ' 15' ' ' VAL . 0.1 OUTLIER -99.88 113.46 26.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.317 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.422 ' N ' HD13 ' A' ' 14' ' ' LEU . 1.7 t -118.45 147.42 21.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 109.283 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.587 ' NE ' ' CE1' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -95.23 148.06 22.81 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 110.287 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.608 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 50.2 p90 -150.05 169.24 21.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.13 . . . . 0.0 110.953 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . 0.434 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 40.8 mtp180 -129.63 132.62 46.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.351 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.2 mtp180 -126.35 160.57 30.03 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.116 . . . . 0.0 110.299 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 73.2 m . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.541 1.151 . . . . 0.0 108.322 179.99 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 7.8 m . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 19.7 m -137.95 155.19 29.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.105 . . . . 0.0 109.267 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . 0.618 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -95.04 143.76 26.25 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 111.029 179.963 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.601 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.06 159.48 44.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 -179.957 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.406 ' CB ' HD13 ' A' ' 14' ' ' LEU . 11.1 m-85 -120.58 148.82 43.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.98 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.545 HG11 ' CD2' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -133.23 154.85 40.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.0 109.293 179.981 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 2.9 ttp180 -90.0 107.16 18.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 0.0 110.336 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -136.25 133.27 49.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 109.263 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 8.6 mtp180 62.45 35.78 14.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.06 16.5 53.07 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.49 1.119 . . . . 0.0 111.006 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 3.2 t -129.75 160.55 40.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.392 0.701 . . . . 0.0 109.286 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.413 HD11 ' N ' ' A' ' 15' ' ' VAL . 0.1 OUTLIER -98.41 113.59 25.63 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.316 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.413 ' N ' HD11 ' A' ' 14' ' ' LEU . 1.3 t -102.22 143.93 14.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 0.0 109.284 -179.935 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -100.54 141.61 33.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 110.28 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.601 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 48.1 p90 -150.14 171.1 17.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 111.034 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 18.6 mtp180 -133.94 135.98 43.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 110.296 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.5 mtp180 -125.92 160.61 29.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 110.284 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 83.6 m . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 108.288 -179.977 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.5 m . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 108.302 -0.999 . . . . 0.0 108.302 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.0 m -139.36 152.0 23.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . 0.622 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -97.83 140.06 32.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 111.013 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.606 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.03 158.74 44.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 109.328 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 10.2 m-85 -103.72 148.43 26.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.989 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.571 HG12 ' CD2' ' A' ' 17' ' ' TYR . 3.0 p -137.5 159.22 35.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.146 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 9.2 ttp180 -91.87 107.48 19.24 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.123 . . . . 0.0 110.318 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 1.1 mm -131.22 129.01 62.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 109.293 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.4 mtt-85 62.51 36.42 13.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 110.3 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.45 15.48 57.14 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.493 1.121 . . . . 0.0 110.978 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.2 t -125.44 161.67 29.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.473 0.749 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.419 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.1 OUTLIER -101.16 113.6 26.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.25 -179.946 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.419 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.5 t -117.39 147.54 20.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.328 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -96.05 148.24 22.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 110.279 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.606 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 51.3 p90 -150.07 168.44 23.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 111.012 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . 0.527 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 3.1 mtp180 -127.89 132.16 49.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 110.304 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.0 mtp180 -126.21 160.63 29.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.474 1.109 . . . . 0.0 110.324 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 74.1 m . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.443 1.089 . . . . 0.0 108.305 -179.997 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 52.9 m . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 108.291 -1.003 . . . . 0.0 108.291 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 10.6 m -145.75 150.84 15.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.9 m-85 -98.15 148.1 23.91 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.951 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.602 ' O ' ' CD1' ' A' ' 17' ' ' TYR . . . -150.1 158.85 44.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.316 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.424 ' HB3' ' CD1' ' A' ' 14' ' ' LEU . 20.2 m-85 -118.86 146.19 45.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.988 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.55 HG11 ' CE1' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -128.91 153.29 38.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 11.3 ttm-85 -90.93 107.91 19.51 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.541 1.151 . . . . 0.0 110.281 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -138.6 134.45 43.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.125 . . . . 0.0 109.276 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 62.75 35.49 13.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.434 1.084 . . . . 0.0 110.263 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.18 15.88 51.96 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.52 1.137 . . . . 0.0 110.995 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 3.0 t -129.38 160.92 39.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.478 0.752 . . . . 0.0 109.301 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.427 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -98.67 113.73 25.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.156 . . . . 0.0 109.329 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.413 ' N ' HD11 ' A' ' 14' ' ' LEU . 1.1 t -99.84 143.02 14.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 109.295 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.401 ' CZ ' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -101.85 141.2 35.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.442 1.088 . . . . 0.0 110.301 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.602 ' CD1' ' O ' ' A' ' 6' ' ' ALA . 52.5 p90 -150.16 156.56 41.84 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.093 . . . . 0.0 110.984 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 10.2 mtm-85 -114.8 139.34 49.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 0.0 110.281 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.2 mtp180 -124.88 160.81 27.97 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.452 1.095 . . . . 0.0 110.313 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 60.2 m . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.471 1.107 . . . . 0.0 108.285 -179.967 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.9 m . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 108.302 -0.999 . . . . 0.0 108.302 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.3 m -139.3 152.15 23.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 109.343 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . 0.569 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.3 OUTLIER -98.33 140.05 33.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 111.019 179.978 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.603 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.05 158.99 44.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 1.1 . . . . 0.0 109.34 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 10.3 m-85 -103.16 148.43 25.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 111.023 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.572 HG13 ' CD2' ' A' ' 17' ' ' TYR . 3.0 p -138.91 159.97 29.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.283 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 3.8 ttp180 -92.22 107.22 19.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 0.0 110.283 -179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -129.99 128.78 65.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.299 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.4 mtm180 62.56 36.05 14.07 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.105 . . . . 0.0 110.305 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.94 15.85 58.72 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.543 1.152 . . . . 0.0 110.979 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.2 t -125.89 161.6 30.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.486 0.756 . . . . 0.0 109.275 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.424 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.1 OUTLIER -100.82 114.17 27.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.108 . . . . 0.0 109.312 179.983 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.424 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -120.01 147.78 23.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -94.64 148.99 21.69 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.502 1.126 . . . . 0.0 110.318 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.603 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 50.6 p90 -150.01 166.31 30.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 110.982 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . 0.559 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 4.9 mtp180 -126.01 131.82 52.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 110.303 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.8 mtp180 -126.21 160.57 29.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.533 1.146 . . . . 0.0 110.288 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 73.7 m . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 108.272 -179.983 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 5.4 m . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 108.296 -1.001 . . . . 0.0 108.296 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.9 m -139.07 152.67 24.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.327 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . 0.608 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -92.95 147.14 23.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 0.0 110.985 -179.992 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.601 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.12 159.56 44.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.287 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 32.1 m-85 -102.91 148.0 26.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 111.003 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.47 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 2.6 p -141.82 155.26 19.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.32 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 14.8 ttp85 -95.71 111.49 23.43 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.112 . . . . 0.0 110.317 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -136.18 131.87 49.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.241 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 3.1 mmm180 62.8 36.18 13.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.08 14.66 54.18 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.515 1.135 . . . . 0.0 110.989 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.2 t -125.04 162.21 27.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.532 0.783 . . . . 0.0 109.29 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.47 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -101.26 116.37 32.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.303 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.432 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.8 t -119.43 150.03 21.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 109.294 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 13.0 mtt180 -98.36 152.15 19.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.275 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.601 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 50.4 p90 -149.99 171.2 17.21 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 111.021 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . 0.562 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 5.3 mtp180 -131.97 130.91 42.08 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.502 1.126 . . . . 0.0 110.318 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.6 mtp180 -124.67 160.59 28.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 110.273 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 71.1 m . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 0.0 108.333 179.959 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 46.6 m . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 108.248 -1.019 . . . . 0.0 108.248 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 10.4 m -146.11 151.01 14.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . 0.568 ' CD1' ' HG2' ' A' ' 18' ' ' ARG . 0.4 OUTLIER -97.05 151.64 19.54 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 111.014 179.972 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.604 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.09 159.74 44.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 14.2 m-85 -109.49 137.8 46.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 0.0 110.968 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.569 HG11 ' CD2' ' A' ' 17' ' ' TYR . 2.4 p -125.33 152.84 32.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.135 . . . . 0.0 109.243 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 11.3 ttp180 -89.75 106.99 18.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 110.27 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -136.32 133.4 49.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.503 1.127 . . . . 0.0 109.307 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 5.1 mmm180 62.84 35.43 13.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 110.254 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.9 15.71 55.89 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.492 1.12 . . . . 0.0 110.996 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.5 t -128.74 163.27 33.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.435 0.726 . . . . 0.0 109.238 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.425 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -101.6 115.05 29.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.436 1.085 . . . . 0.0 109.296 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.407 ' N ' HD13 ' A' ' 14' ' ' LEU . 1.1 t -111.12 143.37 21.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.493 1.12 . . . . 0.0 109.333 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -96.81 145.97 25.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.322 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.604 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 52.8 p90 -146.63 159.55 43.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.11 . . . . 0.0 111.02 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . 0.568 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 23.6 mtp85 -111.62 134.11 53.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.515 1.134 . . . . 0.0 110.351 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.1 mtp180 -123.98 160.69 27.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.581 1.176 . . . . 0.0 110.245 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 63.5 m . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.45 1.094 . . . . 0.0 108.322 179.97 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 64.0 m . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 19.5 m -150.15 155.17 8.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.556 1.16 . . . . 0.0 109.308 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . 0.452 ' CD1' ' N ' ' A' ' 5' ' ' TYR . 0.5 OUTLIER -89.67 140.61 29.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 110.995 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.597 ' O ' ' CD1' ' A' ' 17' ' ' TYR . . . -150.41 162.66 40.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.345 179.935 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 26.6 m-85 -115.21 155.46 27.16 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.99 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.563 HG11 ' CD1' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -140.62 155.8 22.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 109.319 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 7.7 ttp85 -96.79 109.08 21.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.12 . . . . 0.0 110.327 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -134.49 134.0 54.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 61.9 36.65 15.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.3 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 61.87 17.76 55.45 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.488 1.117 . . . . 0.0 110.981 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.8 t -128.72 159.78 40.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.452 0.736 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.466 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -98.59 114.7 27.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 109.284 179.995 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.426 ' N ' HD11 ' A' ' 14' ' ' LEU . 1.1 t -112.22 142.29 25.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 109.325 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -98.3 142.42 29.98 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 110.32 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.597 ' CD1' ' O ' ' A' ' 6' ' ' ALA . 3.8 p90 -150.03 167.2 27.42 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 0.0 111.009 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 19.4 mtp85 -105.19 137.91 42.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.551 1.157 . . . . 0.0 110.313 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.466 ' CG ' ' CE2' ' A' ' 17' ' ' TYR . 5.2 mtp85 -117.43 161.57 19.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 110.267 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 81.0 m . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.125 . . . . 0.0 108.278 -179.959 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 40.1 m . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 108.308 -0.997 . . . . 0.0 108.308 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 10.6 m -149.55 150.85 13.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.283 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . 0.55 ' CE1' ' HD2' ' A' ' 18' ' ' ARG . 1.6 m-85 -98.9 149.17 23.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 111.018 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.6 ' O ' ' CD1' ' A' ' 17' ' ' TYR . . . -150.11 160.15 43.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.314 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 16.7 m-85 -110.61 145.91 37.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 110.999 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.563 HG11 ' CD1' ' A' ' 17' ' ' TYR . 1.7 p -132.72 144.05 37.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 20.2 mtp180 -89.79 111.25 22.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.301 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -139.6 135.04 39.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.311 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 10.4 mtt-85 62.84 35.72 13.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.294 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.06 14.54 53.57 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.48 1.113 . . . . 0.0 111.047 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.0 t -125.15 161.55 29.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.49 0.759 . . . . 0.0 109.33 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.432 HD13 ' N ' ' A' ' 15' ' ' VAL . 0.0 OUTLIER -107.05 116.0 31.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.432 ' N ' HD13 ' A' ' 14' ' ' LEU . 1.1 t -115.01 143.0 25.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -95.76 151.23 19.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.265 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.6 ' CD1' ' O ' ' A' ' 6' ' ' ALA . 54.9 p90 -150.05 156.8 42.34 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 0.0 111.003 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . 0.55 ' HD2' ' CE1' ' A' ' 5' ' ' TYR . 18.7 mtm180 -112.83 134.79 54.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.286 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.9 mtp180 -124.85 160.77 28.01 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.115 . . . . 0.0 110.346 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 61.6 m . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.447 1.092 . . . . 0.0 108.311 -179.975 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 4.8 m . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 108.288 -1.004 . . . . 0.0 108.288 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 12.7 m -142.2 153.62 18.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . 0.573 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.3 OUTLIER -94.89 147.85 22.93 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.132 . . . . 0.0 110.955 -179.969 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.609 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.16 162.92 39.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.273 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.446 ' HB3' ' CD1' ' A' ' 14' ' ' LEU . 53.0 m-85 -100.36 145.37 28.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 111.031 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 2.5 p -126.46 113.7 34.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.34 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 3.5 ttm180 -69.39 95.68 0.82 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 110.335 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -127.51 129.32 70.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.9 mtt180 63.26 33.34 14.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 110.301 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 67.4 15.22 65.59 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.492 1.12 . . . . 0.0 111.016 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 1.3 t -121.42 160.47 22.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.506 0.768 . . . . 0.0 109.271 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.446 ' CD1' ' HB3' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -105.2 100.27 9.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.325 179.962 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -89.86 142.38 12.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 9.3 mtt180 -94.12 139.76 30.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.275 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.609 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 37.3 p90 -150.26 157.81 43.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 110.971 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . 0.44 ' HB2' ' CZ ' ' A' ' 18' ' ' ARG . 0.3 OUTLIER -122.86 130.08 52.43 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 110.323 179.959 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.4 mtp180 -124.42 160.39 28.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 110.285 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 70.8 m . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 108.311 179.956 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.7 m . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 108.315 -0.994 . . . . 0.0 108.315 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 22.1 m -135.68 156.28 37.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 109.282 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . 0.579 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.3 OUTLIER -93.65 148.88 21.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 111.019 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.602 ' O ' ' CD1' ' A' ' 17' ' ' TYR . . . -150.11 160.38 43.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 109.259 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.598 ' CZ ' ' CD ' ' A' ' 16' ' ' ARG . 5.0 m-85 -114.68 149.06 37.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 111.01 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.564 HG11 ' CD1' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -141.98 144.14 25.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 109.359 179.959 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 5.0 ttp85 -95.93 112.72 24.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 110.333 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -140.5 139.31 35.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 109.281 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.3 mtp180 62.82 35.0 14.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 110.293 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.98 16.39 57.29 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.51 1.131 . . . . 0.0 110.974 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.6 t -129.43 161.48 38.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.515 0.773 . . . . 0.0 109.337 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.493 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -104.11 119.49 39.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.54 1.15 . . . . 0.0 109.33 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.432 ' N ' HD13 ' A' ' 14' ' ' LEU . 1.1 t -116.6 142.76 28.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 109.283 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.598 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 2.8 mtm180 -99.57 148.84 23.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.113 . . . . 0.0 110.282 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.602 ' CD1' ' O ' ' A' ' 6' ' ' ALA . 20.7 p90 -150.12 171.82 16.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 0.0 110.976 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . 0.422 ' HB2' ' CZ ' ' A' ' 18' ' ' ARG . 1.6 mtm-85 -132.96 135.28 45.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 110.314 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.2 mtp180 -124.83 160.53 28.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 110.3 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 70.9 m . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 108.272 -179.965 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 7.6 m . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 14.4 m -143.16 160.29 17.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . 0.634 ' CE1' ' NH1' ' A' ' 18' ' ' ARG . 0.4 OUTLIER -90.07 158.77 17.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.539 1.149 . . . . 0.0 110.995 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.558 ' HB3' ' CE2' ' A' ' 17' ' ' TYR . . . -149.1 158.43 44.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.557 ' CE1' ' HD3' ' A' ' 16' ' ' ARG . 76.6 m-85 -110.31 139.97 44.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.976 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.454 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 1.9 p -138.92 134.07 41.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 36.3 mtp180 -92.14 111.09 22.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 110.282 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -140.82 138.52 34.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.11 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 65.1 mtt180 62.64 36.28 13.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.32 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.28 15.18 50.81 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.503 1.127 . . . . 0.0 111.014 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.2 t -127.71 163.84 30.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.484 0.756 . . . . 0.0 109.296 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.454 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -107.62 118.64 37.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.288 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.428 ' N ' HD13 ' A' ' 14' ' ' LEU . 1.1 t -112.03 142.75 23.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.557 ' HD3' ' CE1' ' A' ' 7' ' ' TYR . 9.4 mtt180 -105.75 142.23 35.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.29 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.558 ' CE2' ' HB3' ' A' ' 6' ' ' ALA . 55.0 p90 -144.76 158.23 43.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.094 . . . . 0.0 111.035 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . 0.634 ' NH1' ' CE1' ' A' ' 5' ' ' TYR . 28.6 mtp85 -113.49 131.95 55.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 110.323 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 14.8 mtp180 -123.26 160.94 25.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 110.29 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 95.5 m . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 108.305 179.996 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 32.0 m . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 108.257 -1.016 . . . . 0.0 108.257 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 31.5 m -150.05 157.48 6.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 109.298 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . 0.52 ' CE1' ' HD2' ' A' ' 18' ' ' ARG . 0.3 OUTLIER -97.06 152.48 18.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 111.038 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.596 ' O ' ' CD1' ' A' ' 17' ' ' TYR . . . -150.05 158.1 43.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 16.3 m-85 -113.13 137.47 51.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 110.997 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.454 HG13 ' CD1' ' A' ' 17' ' ' TYR . 1.2 p -125.69 152.82 32.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 109.326 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 3.4 ttp180 -89.68 107.0 18.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 0.0 110.271 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -136.79 133.74 48.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 109.262 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 25.9 mtt180 62.95 35.09 13.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 110.272 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.93 15.87 56.29 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.455 1.097 . . . . 0.0 110.96 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.7 t -129.41 162.55 36.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.486 0.757 . . . . 0.0 109.314 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.426 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -100.47 115.1 29.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 109.316 -179.995 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.405 ' N ' HD11 ' A' ' 14' ' ' LEU . 1.1 t -108.95 142.65 20.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.284 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -99.21 147.61 24.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 0.0 110.313 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.596 ' CD1' ' O ' ' A' ' 6' ' ' ALA . 50.3 p90 -150.15 162.47 40.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 111.024 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . 0.52 ' HD2' ' CE1' ' A' ' 5' ' ' TYR . 13.9 mtm180 -115.13 128.35 56.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 110.296 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 5.6 mtp85 -121.54 162.61 20.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 110.295 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 64.9 m . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 0.0 108.289 -179.975 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.441 ' C ' ' CG1' ' A' ' 4' ' ' VAL . 70.9 m . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 108.275 -1.009 . . . . 0.0 108.275 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.441 ' CG1' ' C ' ' A' ' 3' ' ' CYS . 1.3 m -151.61 154.54 8.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 0.0 109.328 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . 0.462 ' CE1' ' NH1' ' A' ' 18' ' ' ARG . 2.9 m-85 -100.09 138.19 37.5 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 0.0 110.996 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.592 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.48 161.44 42.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 109.304 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 15.8 m-85 -115.81 159.75 21.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 111.032 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.533 HG12 ' CD2' ' A' ' 17' ' ' TYR . 0.4 OUTLIER -140.96 158.44 23.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.345 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.402 ' N ' ' CG2' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -96.16 109.34 21.81 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.135 . . . . 0.0 110.277 -179.994 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -134.51 131.34 54.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.4 mmp_? 62.22 36.92 14.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 110.344 -179.95 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.28 15.87 52.5 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.505 1.128 . . . . 0.0 111.023 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.4 t -125.55 159.76 32.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.545 0.791 . . . . 0.0 109.268 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.423 HD11 ' N ' ' A' ' 15' ' ' VAL . 0.1 OUTLIER -98.2 112.47 24.43 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 0.0 109.323 179.982 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.423 ' N ' HD11 ' A' ' 14' ' ' LEU . 1.4 t -106.95 146.49 13.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -98.14 145.96 26.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 110.284 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.592 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 32.9 p90 -149.32 171.83 15.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.487 1.117 . . . . 0.0 111.013 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . 0.462 ' NH1' ' CE1' ' A' ' 5' ' ' TYR . 39.4 mtp85 -133.46 131.82 40.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 110.324 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.431 ' HG3' ' CE1' ' A' ' 17' ' ' TYR . 10.8 mtp180 -135.21 159.64 40.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 110.326 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.6 m . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.165 . . . . 0.0 108.278 179.989 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.572 ' HA ' ' CZ3' ' A' ' 21' ' ' TRP . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.29 -0.263 . . . . 0.0 110.29 . . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.574 ' CZ3' ' HB2' ' A' ' 21' ' ' TRP . 0.8 OUTLIER -150.69 161.7 42.11 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 108.016 179.956 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 78.9 m -137.42 145.84 43.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 108.304 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.45 HG13 ' CD1' ' A' ' 2' ' ' TRP . 5.8 m -150.05 150.97 13.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.9 m-85 -94.21 158.6 15.52 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.479 1.112 . . . . 0.0 110.997 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.593 ' O ' ' CD1' ' A' ' 17' ' ' TYR . . . -150.12 160.01 43.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.324 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.456 ' CE1' ' HD3' ' A' ' 16' ' ' ARG . 14.2 m-85 -110.57 135.44 51.21 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 110.957 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.487 HG13 ' CD1' ' A' ' 17' ' ' TYR . 1.5 p -123.13 151.4 27.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 0.0 109.351 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 12.5 ttm180 -89.92 106.8 18.72 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 110.32 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -136.71 133.91 48.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER 62.63 35.59 14.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.161 . . . . 0.0 110.317 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.68 15.86 54.82 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.509 1.13 . . . . 0.0 110.979 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.5 t -128.77 162.71 35.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.518 0.775 . . . . 0.0 109.295 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.437 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -101.85 115.21 30.03 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.286 -179.992 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.408 ' N ' HD11 ' A' ' 14' ' ' LEU . 1.0 OUTLIER -109.07 141.76 23.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.323 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.456 ' HD3' ' CE1' ' A' ' 7' ' ' TYR . 0.9 OUTLIER -99.75 146.7 26.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 110.262 -179.964 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.593 ' CD1' ' O ' ' A' ' 6' ' ' ALA . 38.3 p90 -147.83 166.3 27.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 111.005 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 5.7 mtm-85 -106.43 138.27 42.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 110.308 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.4 mtp180 -125.9 160.79 29.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 110.281 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 18.3 m -136.19 161.69 35.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 108.321 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.574 ' HB2' ' CZ3' ' A' ' 2' ' ' TRP . 1.2 p90 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 108.005 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 1.11 ' CG ' ' OXT' ' A' ' 21' ' ' TRP . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 110.261 -0.274 . . . . 0.0 110.261 . . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.595 ' CH2' ' CZ2' ' A' ' 21' ' ' TRP . 34.5 p90 -150.24 177.1 10.25 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.593 1.183 . . . . 0.0 108.008 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 80.0 m -89.56 141.6 28.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 108.326 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.487 ' CG1' ' NE1' ' A' ' 2' ' ' TRP . 22.9 m -150.31 156.3 6.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . 0.576 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.3 OUTLIER -94.02 140.56 29.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 111.02 179.982 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.592 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.14 157.49 43.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.302 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 19.3 m-85 -120.5 159.1 25.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 110.987 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.413 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 0.2 OUTLIER -145.49 156.45 13.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.105 . . . . 0.0 109.286 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -93.28 109.26 20.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 110.321 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -135.75 132.91 51.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.7 mtp85 62.18 36.65 14.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.147 . . . . 0.0 110.255 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 61.44 16.86 51.57 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.52 1.138 . . . . 0.0 110.956 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.9 t -128.68 159.77 40.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.487 0.757 . . . . 0.0 109.264 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.419 HD13 ' N ' ' A' ' 15' ' ' VAL . 0.1 OUTLIER -98.2 113.91 25.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 0.0 109.302 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.419 ' N ' HD13 ' A' ' 14' ' ' LEU . 1.1 t -104.88 143.18 16.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.125 . . . . 0.0 109.31 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -101.37 142.95 32.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.264 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.592 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 31.0 p90 -150.21 172.45 15.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 110.991 179.954 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 32.7 mtm-85 -136.48 129.02 30.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 110.315 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.422 ' HG3' ' CD1' ' A' ' 17' ' ' TYR . 11.4 mtp180 -131.9 160.58 35.29 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.494 1.121 . . . . 0.0 110.313 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 3.0 m -127.5 130.28 48.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 108.3 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 1.11 ' OXT' ' CG ' ' A' ' 1' ' ' ARG . 1.0 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 107.988 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 1.23 ' NE ' ' OXT' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.284 -0.265 . . . . 0.0 110.284 . . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.617 ' CH2' ' CZ2' ' A' ' 21' ' ' TRP . 30.0 p90 -150.5 177.35 10.09 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 80.5 m -89.69 143.53 26.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.564 1.165 . . . . 0.0 108.339 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.428 ' CG1' ' NE1' ' A' ' 2' ' ' TRP . 25.8 m -150.27 157.19 6.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 109.28 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . 0.438 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.4 OUTLIER -94.93 138.19 33.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 111.035 179.954 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.602 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.09 157.53 43.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 109.307 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 26.1 m-85 -116.71 157.95 24.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 111.024 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.442 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 1.6 p -141.3 158.88 22.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.32 110.5 22.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 110.348 179.948 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -135.54 131.32 51.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 109.333 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 62.37 36.81 14.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.346 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.48 15.11 52.05 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.531 1.144 . . . . 0.0 110.972 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.3 t -125.09 161.15 29.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.473 0.749 . . . . 0.0 109.318 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.442 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -98.93 113.96 26.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.456 1.098 . . . . 0.0 109.311 -179.98 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.419 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.4 t -105.47 144.68 14.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 109.285 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -99.63 142.02 31.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 110.313 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.602 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 30.1 p90 -150.14 172.7 14.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.444 1.09 . . . . 0.0 111.04 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.464 ' CZ ' ' HB2' ' A' ' 18' ' ' ARG . 1.0 OUTLIER -136.3 130.43 32.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 110.316 179.962 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.425 ' HG3' ' CE1' ' A' ' 17' ' ' TYR . 10.5 mtp180 -134.03 160.36 37.97 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 0.0 110.305 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 2.7 m -126.83 131.02 51.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 108.314 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 1.23 ' OXT' ' NE ' ' A' ' 1' ' ' ARG . 0.9 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.54 1.15 . . . . 0.0 108.011 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.934 ' HB3' ' O ' ' A' ' 21' ' ' TRP . 8.1 mpt_? . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.811 ' CZ2' ' CZ2' ' A' ' 21' ' ' TRP . 11.5 p90 -150.09 170.29 19.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 107.988 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.413 ' HA ' ' HA ' ' A' ' 20' ' ' CYS . 81.6 m -89.9 150.64 22.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.546 1.154 . . . . 0.0 108.296 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 33.3 m -150.66 160.14 4.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 0.0 109.301 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . 0.523 ' CD2' ' HG2' ' A' ' 18' ' ' ARG . 4.2 m-85 -111.59 135.15 52.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 111.02 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.595 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.18 161.37 42.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.474 1.109 . . . . 0.0 109.333 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 17.0 m-85 -117.41 159.05 23.41 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 0.0 110.953 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.566 HG12 ' CD2' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -141.65 159.91 21.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.437 ' N ' ' CG2' ' A' ' 8' ' ' VAL . 12.1 ttp85 -96.54 108.38 20.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.304 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -132.67 131.33 59.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 58.6 mtp180 61.88 37.21 15.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.28 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 61.84 17.17 54.04 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.554 1.159 . . . . 0.0 111.016 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.6 t -127.11 159.31 37.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.467 0.745 . . . . 0.0 109.301 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.426 HD13 ' N ' ' A' ' 15' ' ' VAL . 0.1 OUTLIER -97.03 112.84 24.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.148 . . . . 0.0 109.316 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.426 ' N ' HD13 ' A' ' 14' ' ' LEU . 1.3 t -106.8 146.51 13.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -99.54 145.16 27.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.439 1.087 . . . . 0.0 110.288 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.595 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 33.3 p90 -150.05 156.23 41.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 111.0 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.523 ' HG2' ' CD2' ' A' ' 5' ' ' TYR . 8.3 mtp180 -128.33 126.91 41.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 0.0 110.315 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 10.8 mtp180 -138.04 159.36 42.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 110.321 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . 0.413 ' HA ' ' HA ' ' A' ' 3' ' ' CYS . 1.5 m -123.68 131.64 53.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.14 . . . . 0.0 108.32 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.934 ' O ' ' HB3' ' A' ' 1' ' ' ARG . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 108.019 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.602 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.628 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.6 OUTLIER -150.08 158.88 44.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 107.992 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.4 m -128.02 150.6 49.85 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 108.282 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 12.0 m -139.56 151.52 22.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . 0.612 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -97.84 139.89 33.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 111.002 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.606 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.06 159.1 44.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 9.9 m-85 -103.65 149.38 25.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 111.0 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 2.7 p -139.71 161.04 27.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 109.341 179.923 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 2.1 ttp85 -91.94 106.71 18.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 110.298 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -129.53 128.95 66.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.572 1.17 . . . . 0.0 109.332 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 56.6 mtt85 62.3 36.25 14.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.296 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.46 16.48 58.52 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.54 1.15 . . . . 0.0 111.025 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.3 t -126.8 161.63 33.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.434 0.726 . . . . 0.0 109.331 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.423 HD13 ' N ' ' A' ' 15' ' ' VAL . 0.1 OUTLIER -99.92 113.58 26.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 109.288 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.423 ' N ' HD13 ' A' ' 14' ' ' LEU . 1.7 t -118.75 147.92 21.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 109.296 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -95.92 148.44 22.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 110.311 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.606 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 51.1 p90 -150.06 168.97 22.34 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 110.983 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.546 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 6.3 mtp180 -128.67 132.37 48.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.137 . . . . 0.0 110.334 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.2 mtp180 -126.37 160.64 29.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 110.288 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 75.3 m -120.16 156.53 30.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 108.334 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.628 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.469 1.106 . . . . 0.0 108.028 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.601 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.624 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.6 OUTLIER -149.97 158.81 44.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 108.006 -180.0 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.0 m -128.13 149.76 50.28 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 108.307 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.2 m -138.69 152.07 24.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . 0.616 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -97.71 139.99 32.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 111.037 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.606 ' O ' ' CD1' ' A' ' 17' ' ' TYR . . . -150.09 158.7 44.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.342 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 9.8 m-85 -103.67 148.39 26.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 0.0 111.034 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 2.7 p -138.56 160.58 31.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 11.3 ttm180 -92.0 106.86 18.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 110.349 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -129.77 128.87 65.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 0.0 109.284 -179.941 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 62.36 36.23 14.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 110.3 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.58 16.22 58.44 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.478 1.111 . . . . 0.0 111.001 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.3 t -126.38 161.51 32.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.466 0.745 . . . . 0.0 109.304 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.423 HD11 ' N ' ' A' ' 15' ' ' VAL . 0.1 OUTLIER -100.18 113.74 26.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 0.0 109.278 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.423 ' N ' HD11 ' A' ' 14' ' ' LEU . 1.6 t -118.7 147.63 22.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 109.309 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -95.79 148.52 22.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.161 . . . . 0.0 110.326 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.606 ' CD1' ' O ' ' A' ' 6' ' ' ALA . 51.6 p90 -150.07 168.91 22.54 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 110.989 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.529 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 17.1 mtp180 -128.36 132.04 48.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.296 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.3 mtp180 -126.08 160.6 29.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 110.304 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 72.3 m -120.18 156.28 31.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 108.328 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.624 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.426 0 N-CA-C 108.001 -1.111 . . . . 0.0 108.001 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.603 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 110.294 -0.261 . . . . 0.0 110.294 . . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.623 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.6 OUTLIER -150.0 158.71 44.44 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 5.7 m -127.73 149.74 50.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 108.299 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.0 m -137.75 151.89 26.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.14 . . . . 0.0 109.287 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . 0.61 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -98.55 139.09 34.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 111.038 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.608 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.08 159.13 44.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.587 ' CE1' ' NE ' ' A' ' 16' ' ' ARG . 9.8 m-85 -103.48 149.3 24.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 111.02 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 2.7 p -139.07 160.88 29.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.321 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 5.7 ttp180 -91.97 106.7 18.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.322 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -129.59 128.77 66.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.309 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.0 mtt180 62.38 36.19 14.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.311 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.55 16.37 58.57 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.474 1.109 . . . . 0.0 111.014 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.3 t -126.59 161.61 32.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.502 0.766 . . . . 0.0 109.283 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.422 HD13 ' N ' ' A' ' 15' ' ' VAL . 0.1 OUTLIER -99.88 113.46 26.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.317 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.422 ' N ' HD13 ' A' ' 14' ' ' LEU . 1.7 t -118.45 147.42 21.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 109.283 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.587 ' NE ' ' CE1' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -95.23 148.06 22.81 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 110.287 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.608 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 50.2 p90 -150.05 169.24 21.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.13 . . . . 0.0 110.953 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.434 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 40.8 mtp180 -129.63 132.62 46.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.351 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.2 mtp180 -126.35 160.57 30.03 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.116 . . . . 0.0 110.299 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 73.2 m -119.72 156.34 30.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.541 1.151 . . . . 0.0 108.322 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.623 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 107.986 -179.942 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.593 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 9.9 ttt85 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.639 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.6 OUTLIER -150.02 158.54 44.27 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.971 -1.122 . . . . 0.0 107.971 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 7.8 m -128.21 150.82 49.85 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.485 1.116 . . . . 0.0 108.305 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 19.7 m -137.95 155.19 29.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.105 . . . . 0.0 109.267 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . 0.618 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -95.04 143.76 26.25 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 111.029 179.963 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.601 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.06 159.48 44.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 -179.957 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.406 ' CB ' HD13 ' A' ' 14' ' ' LEU . 11.1 m-85 -120.58 148.82 43.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.98 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.545 HG11 ' CD2' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -133.23 154.85 40.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.0 109.293 179.981 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 2.9 ttp180 -90.0 107.16 18.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 0.0 110.336 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -136.25 133.27 49.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 109.263 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 8.6 mtp180 62.45 35.78 14.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.06 16.5 53.07 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.49 1.119 . . . . 0.0 111.006 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 3.2 t -129.75 160.55 40.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.392 0.701 . . . . 0.0 109.286 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.413 HD11 ' N ' ' A' ' 15' ' ' VAL . 0.1 OUTLIER -98.41 113.59 25.63 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.316 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.413 ' N ' HD11 ' A' ' 14' ' ' LEU . 1.3 t -102.22 143.93 14.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 0.0 109.284 -179.935 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -100.54 141.61 33.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 110.28 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.601 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 48.1 p90 -150.14 171.1 17.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 111.034 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 18.6 mtp180 -133.94 135.98 43.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 110.296 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.5 mtp180 -125.92 160.61 29.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 110.284 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 83.6 m -121.35 156.72 31.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 108.288 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.639 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 108.007 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.602 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 110.259 -0.274 . . . . 0.0 110.259 . . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.629 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.6 OUTLIER -148.24 158.69 44.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 108.0 179.974 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.5 m -127.96 150.34 49.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.441 1.088 . . . . 0.0 108.302 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.0 m -139.36 152.0 23.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . 0.622 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -97.83 140.06 32.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 111.013 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.606 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.03 158.74 44.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 109.328 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 10.2 m-85 -103.72 148.43 26.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.989 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.571 HG12 ' CD2' ' A' ' 17' ' ' TYR . 3.0 p -137.5 159.22 35.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.146 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 9.2 ttp180 -91.87 107.48 19.24 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.123 . . . . 0.0 110.318 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 1.1 mm -131.22 129.01 62.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 109.293 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.4 mtt-85 62.51 36.42 13.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 110.3 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.45 15.48 57.14 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.493 1.121 . . . . 0.0 110.978 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.2 t -125.44 161.67 29.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.473 0.749 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.419 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.1 OUTLIER -101.16 113.6 26.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.25 -179.946 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.419 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.5 t -117.39 147.54 20.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.328 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -96.05 148.24 22.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 110.279 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.606 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 51.3 p90 -150.07 168.44 23.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 111.012 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.527 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 3.1 mtp180 -127.89 132.16 49.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 110.304 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.0 mtp180 -126.21 160.63 29.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.474 1.109 . . . . 0.0 110.324 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 74.1 m -120.32 156.45 31.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.443 1.089 . . . . 0.0 108.305 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.629 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.142 . . . . 0.0 108.063 179.922 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.646 ' CB ' ' CZ2' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.549 ' CZ3' ' HB2' ' A' ' 21' ' ' TRP . 0.7 OUTLIER -150.01 158.29 44.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 108.055 179.968 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 52.9 m -128.42 151.21 49.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.13 . . . . 0.0 108.291 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 10.6 m -145.75 150.84 15.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.9 m-85 -98.15 148.1 23.91 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.951 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.602 ' O ' ' CD1' ' A' ' 17' ' ' TYR . . . -150.1 158.85 44.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.316 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.424 ' HB3' ' CD1' ' A' ' 14' ' ' LEU . 20.2 m-85 -118.86 146.19 45.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.988 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.55 HG11 ' CE1' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -128.91 153.29 38.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 11.3 ttm-85 -90.93 107.91 19.51 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.541 1.151 . . . . 0.0 110.281 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -138.6 134.45 43.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.125 . . . . 0.0 109.276 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 62.75 35.49 13.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.434 1.084 . . . . 0.0 110.263 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.18 15.88 51.96 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.52 1.137 . . . . 0.0 110.995 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 3.0 t -129.38 160.92 39.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.478 0.752 . . . . 0.0 109.301 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.427 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -98.67 113.73 25.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.156 . . . . 0.0 109.329 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.413 ' N ' HD11 ' A' ' 14' ' ' LEU . 1.1 t -99.84 143.02 14.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 109.295 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.401 ' CZ ' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -101.85 141.2 35.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.442 1.088 . . . . 0.0 110.301 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.602 ' CD1' ' O ' ' A' ' 6' ' ' ALA . 52.5 p90 -150.16 156.56 41.84 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.093 . . . . 0.0 110.984 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 10.2 mtm-85 -114.8 139.34 49.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 0.0 110.281 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.2 mtp180 -124.88 160.81 27.97 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.452 1.095 . . . . 0.0 110.313 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 60.2 m -132.83 157.02 46.07 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.471 1.107 . . . . 0.0 108.285 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.646 ' CZ2' ' CB ' ' A' ' 1' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 0.0 107.956 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.602 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 16.2 ttt-85 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.289 -0.263 . . . . 0.0 110.289 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.628 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.6 OUTLIER -149.78 158.74 44.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 108.014 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.9 m -127.99 150.31 49.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 108.302 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.3 m -139.3 152.15 23.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 109.343 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . 0.569 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.3 OUTLIER -98.33 140.05 33.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 111.019 179.978 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.603 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.05 158.99 44.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 1.1 . . . . 0.0 109.34 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 10.3 m-85 -103.16 148.43 25.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 111.023 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.572 HG13 ' CD2' ' A' ' 17' ' ' TYR . 3.0 p -138.91 159.97 29.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.283 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 3.8 ttp180 -92.22 107.22 19.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 0.0 110.283 -179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -129.99 128.78 65.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.299 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.4 mtm180 62.56 36.05 14.07 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.105 . . . . 0.0 110.305 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.94 15.85 58.72 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.543 1.152 . . . . 0.0 110.979 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.2 t -125.89 161.6 30.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.486 0.756 . . . . 0.0 109.275 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.424 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.1 OUTLIER -100.82 114.17 27.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.108 . . . . 0.0 109.312 179.983 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.424 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -120.01 147.78 23.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -94.64 148.99 21.69 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.502 1.126 . . . . 0.0 110.318 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.603 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 50.6 p90 -150.01 166.31 30.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 110.982 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.559 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 4.9 mtp180 -126.01 131.82 52.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 110.303 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.8 mtp180 -126.21 160.57 29.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.533 1.146 . . . . 0.0 110.288 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 73.7 m -120.77 156.51 31.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 108.272 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.628 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 N-CA-C 107.951 -1.129 . . . . 0.0 107.951 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.596 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 5.7 ttt85 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.347 -0.242 . . . . 0.0 110.347 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.63 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.7 OUTLIER -150.02 158.27 44.0 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.017 -1.105 . . . . 0.0 108.017 -179.957 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 5.4 m -128.59 148.27 50.77 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.125 . . . . 0.0 108.296 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.9 m -139.07 152.67 24.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.327 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . 0.608 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -92.95 147.14 23.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 0.0 110.985 -179.992 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.601 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.12 159.56 44.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.287 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 32.1 m-85 -102.91 148.0 26.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 111.003 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.47 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 2.6 p -141.82 155.26 19.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.32 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 14.8 ttp85 -95.71 111.49 23.43 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.112 . . . . 0.0 110.317 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -136.18 131.87 49.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.241 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 3.1 mmm180 62.8 36.18 13.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.08 14.66 54.18 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.515 1.135 . . . . 0.0 110.989 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.2 t -125.04 162.21 27.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.532 0.783 . . . . 0.0 109.29 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.47 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -101.26 116.37 32.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.303 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.432 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.8 t -119.43 150.03 21.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 109.294 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 13.0 mtt180 -98.36 152.15 19.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.275 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.601 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 50.4 p90 -149.99 171.2 17.21 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 111.021 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.562 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 5.3 mtp180 -131.97 130.91 42.08 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.502 1.126 . . . . 0.0 110.318 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.6 mtp180 -124.67 160.59 28.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 110.273 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 71.1 m -120.07 156.18 31.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 0.0 108.333 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.63 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 108.006 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.645 ' CB ' ' CZ2' ' A' ' 21' ' ' TRP . 34.3 ptt85 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.297 -0.26 . . . . 0.0 110.297 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.566 ' CZ3' ' HB2' ' A' ' 21' ' ' TRP . 0.9 OUTLIER -150.06 158.27 43.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 107.964 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 46.6 m -129.12 147.17 50.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 108.248 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 10.4 m -146.11 151.01 14.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . 0.568 ' CD1' ' HG2' ' A' ' 18' ' ' ARG . 0.4 OUTLIER -97.05 151.64 19.54 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 111.014 179.972 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.604 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.09 159.74 44.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 14.2 m-85 -109.49 137.8 46.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 0.0 110.968 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.569 HG11 ' CD2' ' A' ' 17' ' ' TYR . 2.4 p -125.33 152.84 32.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.135 . . . . 0.0 109.243 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 11.3 ttp180 -89.75 106.99 18.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 110.27 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -136.32 133.4 49.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.503 1.127 . . . . 0.0 109.307 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 5.1 mmm180 62.84 35.43 13.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 110.254 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.9 15.71 55.89 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.492 1.12 . . . . 0.0 110.996 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.5 t -128.74 163.27 33.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.435 0.726 . . . . 0.0 109.238 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.425 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -101.6 115.05 29.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.436 1.085 . . . . 0.0 109.296 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.407 ' N ' HD13 ' A' ' 14' ' ' LEU . 1.1 t -111.12 143.37 21.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.493 1.12 . . . . 0.0 109.333 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -96.81 145.97 25.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.322 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.604 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 52.8 p90 -146.63 159.55 43.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.11 . . . . 0.0 111.02 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.568 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 23.6 mtp85 -111.62 134.11 53.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.515 1.134 . . . . 0.0 110.351 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.1 mtp180 -123.98 160.69 27.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.581 1.176 . . . . 0.0 110.245 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 63.5 m -131.78 156.4 46.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.45 1.094 . . . . 0.0 108.322 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.645 ' CZ2' ' CB ' ' A' ' 1' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.648 ' CB ' ' CZ2' ' A' ' 21' ' ' TRP . 5.6 ptt85 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.281 -0.266 . . . . 0.0 110.281 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.553 ' CE3' ' HB3' ' A' ' 21' ' ' TRP . 1.0 OUTLIER -150.08 158.8 44.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 108.017 179.957 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 64.0 m -129.57 153.95 47.54 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.105 . . . . 0.0 108.298 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 19.5 m -150.15 155.17 8.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.556 1.16 . . . . 0.0 109.308 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . 0.452 ' CD1' ' N ' ' A' ' 5' ' ' TYR . 0.5 OUTLIER -89.67 140.61 29.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 110.995 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.597 ' O ' ' CD1' ' A' ' 17' ' ' TYR . . . -150.41 162.66 40.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.345 179.935 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 26.6 m-85 -115.21 155.46 27.16 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.99 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.563 HG11 ' CD1' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -140.62 155.8 22.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 109.319 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 7.7 ttp85 -96.79 109.08 21.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.12 . . . . 0.0 110.327 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -134.49 134.0 54.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 61.9 36.65 15.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.3 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 61.87 17.76 55.45 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.488 1.117 . . . . 0.0 110.981 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.8 t -128.72 159.78 40.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.452 0.736 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.466 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -98.59 114.7 27.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 109.284 179.995 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.426 ' N ' HD11 ' A' ' 14' ' ' LEU . 1.1 t -112.22 142.29 25.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 109.325 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -98.3 142.42 29.98 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 110.32 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.597 ' CD1' ' O ' ' A' ' 6' ' ' ALA . 3.8 p90 -150.03 167.2 27.42 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 0.0 111.009 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 19.4 mtp85 -105.19 137.91 42.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.551 1.157 . . . . 0.0 110.313 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.466 ' CG ' ' CE2' ' A' ' 17' ' ' TYR . 5.2 mtp85 -117.43 161.57 19.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 110.267 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 81.0 m -143.06 155.48 44.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.125 . . . . 0.0 108.278 -179.959 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.648 ' CZ2' ' CB ' ' A' ' 1' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 108.012 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.642 ' CB ' ' CZ2' ' A' ' 21' ' ' TRP . 2.4 ptm180 . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 110.312 -0.255 . . . . 0.0 110.312 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.558 ' CZ3' ' HB2' ' A' ' 21' ' ' TRP . 0.7 OUTLIER -150.03 157.99 43.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.481 1.113 . . . . 0.0 108.01 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 40.1 m -128.61 152.79 47.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 108.308 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 10.6 m -149.55 150.85 13.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.283 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . 0.55 ' CE1' ' HD2' ' A' ' 18' ' ' ARG . 1.6 m-85 -98.9 149.17 23.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 111.018 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.6 ' O ' ' CD1' ' A' ' 17' ' ' TYR . . . -150.11 160.15 43.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.314 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 16.7 m-85 -110.61 145.91 37.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 110.999 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.563 HG11 ' CD1' ' A' ' 17' ' ' TYR . 1.7 p -132.72 144.05 37.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 20.2 mtp180 -89.79 111.25 22.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.301 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -139.6 135.04 39.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.311 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 10.4 mtt-85 62.84 35.72 13.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.294 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.06 14.54 53.57 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.48 1.113 . . . . 0.0 111.047 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.0 t -125.15 161.55 29.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.49 0.759 . . . . 0.0 109.33 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.432 HD13 ' N ' ' A' ' 15' ' ' VAL . 0.0 OUTLIER -107.05 116.0 31.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.432 ' N ' HD13 ' A' ' 14' ' ' LEU . 1.1 t -115.01 143.0 25.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -95.76 151.23 19.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.265 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.6 ' CD1' ' O ' ' A' ' 6' ' ' ALA . 54.9 p90 -150.05 156.8 42.34 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 0.0 111.003 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.55 ' HD2' ' CE1' ' A' ' 5' ' ' TYR . 18.7 mtm180 -112.83 134.79 54.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.286 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.9 mtp180 -124.85 160.77 28.01 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.115 . . . . 0.0 110.346 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 61.6 m -131.88 157.68 43.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.447 1.092 . . . . 0.0 108.311 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.642 ' CZ2' ' CB ' ' A' ' 1' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 108.028 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.596 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 1.4 ptt-85 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.624 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.7 OUTLIER -148.11 158.51 44.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 107.961 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 4.8 m -128.77 149.55 50.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 108.288 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 12.7 m -142.2 153.62 18.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . 0.573 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.3 OUTLIER -94.89 147.85 22.93 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.132 . . . . 0.0 110.955 -179.969 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.609 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.16 162.92 39.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.273 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.446 ' HB3' ' CD1' ' A' ' 14' ' ' LEU . 53.0 m-85 -100.36 145.37 28.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 111.031 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 2.5 p -126.46 113.7 34.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.34 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 3.5 ttm180 -69.39 95.68 0.82 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 110.335 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -127.51 129.32 70.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.9 mtt180 63.26 33.34 14.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 110.301 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 67.4 15.22 65.59 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.492 1.12 . . . . 0.0 111.016 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 1.3 t -121.42 160.47 22.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.506 0.768 . . . . 0.0 109.271 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.446 ' CD1' ' HB3' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -105.2 100.27 9.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.325 179.962 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -89.86 142.38 12.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 9.3 mtt180 -94.12 139.76 30.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.275 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.609 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 37.3 p90 -150.26 157.81 43.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 110.971 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.44 ' HB2' ' CZ ' ' A' ' 18' ' ' ARG . 0.3 OUTLIER -122.86 130.08 52.43 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 110.323 179.959 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.4 mtp180 -124.42 160.39 28.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 110.285 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 70.8 m -119.59 156.66 29.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 108.311 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.624 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 107.996 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.602 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 2.7 ttt180 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.311 -0.255 . . . . 0.0 110.311 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.627 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.7 OUTLIER -149.87 158.37 44.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 108.001 179.99 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.7 m -128.54 148.18 50.75 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 108.315 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 22.1 m -135.68 156.28 37.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 109.282 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . 0.579 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.3 OUTLIER -93.65 148.88 21.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 111.019 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.602 ' O ' ' CD1' ' A' ' 17' ' ' TYR . . . -150.11 160.38 43.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 109.259 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.598 ' CZ ' ' CD ' ' A' ' 16' ' ' ARG . 5.0 m-85 -114.68 149.06 37.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 111.01 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.564 HG11 ' CD1' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -141.98 144.14 25.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 109.359 179.959 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 5.0 ttp85 -95.93 112.72 24.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 110.333 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -140.5 139.31 35.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 109.281 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.3 mtp180 62.82 35.0 14.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 110.293 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.98 16.39 57.29 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.51 1.131 . . . . 0.0 110.974 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.6 t -129.43 161.48 38.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.515 0.773 . . . . 0.0 109.337 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.493 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -104.11 119.49 39.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.54 1.15 . . . . 0.0 109.33 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.432 ' N ' HD13 ' A' ' 14' ' ' LEU . 1.1 t -116.6 142.76 28.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 109.283 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.598 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 2.8 mtm180 -99.57 148.84 23.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.113 . . . . 0.0 110.282 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.602 ' CD1' ' O ' ' A' ' 6' ' ' ALA . 20.7 p90 -150.12 171.82 16.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 0.0 110.976 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.422 ' CZ ' ' HB2' ' A' ' 18' ' ' ARG . 1.6 mtm-85 -132.96 135.28 45.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 110.314 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.2 mtp180 -124.83 160.53 28.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 110.3 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 70.9 m -121.24 156.09 33.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 108.272 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.627 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 N-CA-C 107.991 -1.114 . . . . 0.0 107.991 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.597 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.64 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.9 OUTLIER -148.78 158.21 43.99 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 107.968 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 7.6 m -129.7 146.84 51.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 108.297 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 14.4 m -143.16 160.29 17.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . 0.634 ' CE1' ' NH1' ' A' ' 18' ' ' ARG . 0.4 OUTLIER -90.07 158.77 17.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.539 1.149 . . . . 0.0 110.995 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.558 ' HB3' ' CE2' ' A' ' 17' ' ' TYR . . . -149.1 158.43 44.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.557 ' CE1' ' HD3' ' A' ' 16' ' ' ARG . 76.6 m-85 -110.31 139.97 44.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.976 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.454 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 1.9 p -138.92 134.07 41.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 36.3 mtp180 -92.14 111.09 22.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 110.282 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -140.82 138.52 34.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.11 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 65.1 mtt180 62.64 36.28 13.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.32 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.28 15.18 50.81 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.503 1.127 . . . . 0.0 111.014 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.2 t -127.71 163.84 30.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.484 0.756 . . . . 0.0 109.296 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.454 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -107.62 118.64 37.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.288 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.428 ' N ' HD13 ' A' ' 14' ' ' LEU . 1.1 t -112.03 142.75 23.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.557 ' HD3' ' CE1' ' A' ' 7' ' ' TYR . 9.4 mtt180 -105.75 142.23 35.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.29 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.558 ' CE2' ' HB3' ' A' ' 6' ' ' ALA . 55.0 p90 -144.76 158.23 43.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.094 . . . . 0.0 111.035 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.634 ' NH1' ' CE1' ' A' ' 5' ' ' TYR . 28.6 mtp85 -113.49 131.95 55.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 110.323 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 14.8 mtp180 -123.26 160.94 25.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 110.29 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 95.5 m -121.12 156.21 32.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 108.305 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.64 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 108.036 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.627 ' CG ' ' CZ2' ' A' ' 21' ' ' TRP . 46.3 mtm180 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.289 -0.263 . . . . 0.0 110.289 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.577 ' CZ3' ' HB2' ' A' ' 21' ' ' TRP . 1.0 OUTLIER -150.64 160.0 44.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 108.013 -179.96 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 32.0 m -133.78 153.26 51.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.458 1.099 . . . . 0.0 108.257 -179.939 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 31.5 m -150.05 157.48 6.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 109.298 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . 0.52 ' CE1' ' HD2' ' A' ' 18' ' ' ARG . 0.3 OUTLIER -97.06 152.48 18.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 111.038 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.596 ' O ' ' CD1' ' A' ' 17' ' ' TYR . . . -150.05 158.1 43.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 16.3 m-85 -113.13 137.47 51.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 110.997 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.454 HG13 ' CD1' ' A' ' 17' ' ' TYR . 1.2 p -125.69 152.82 32.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 109.326 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 3.4 ttp180 -89.68 107.0 18.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 0.0 110.271 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -136.79 133.74 48.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 109.262 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 25.9 mtt180 62.95 35.09 13.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 110.272 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.93 15.87 56.29 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.455 1.097 . . . . 0.0 110.96 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.7 t -129.41 162.55 36.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.486 0.757 . . . . 0.0 109.314 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.426 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -100.47 115.1 29.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 109.316 -179.995 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.405 ' N ' HD11 ' A' ' 14' ' ' LEU . 1.1 t -108.95 142.65 20.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.284 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -99.21 147.61 24.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 0.0 110.313 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.596 ' CD1' ' O ' ' A' ' 6' ' ' ALA . 50.3 p90 -150.15 162.47 40.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 111.024 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.52 ' HD2' ' CE1' ' A' ' 5' ' ' TYR . 13.9 mtm180 -115.13 128.35 56.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 110.296 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 5.6 mtp85 -121.54 162.61 20.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 110.295 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 64.9 m -125.98 162.37 25.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 0.0 108.289 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.627 ' CZ2' ' CG ' ' A' ' 1' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 108.013 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.806 ' HB2' ' O ' ' A' ' 21' ' ' TRP . 7.7 ptm180 . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.286 -0.265 . . . . 0.0 110.286 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.568 ' CD1' HG12 ' A' ' 4' ' ' VAL . 11.0 p90 -150.74 172.17 16.02 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.984 -1.117 . . . . 0.0 107.984 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.441 ' C ' ' CG1' ' A' ' 4' ' ' VAL . 70.9 m -99.0 145.5 27.0 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.477 1.111 . . . . 0.0 108.275 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.568 HG12 ' CD1' ' A' ' 2' ' ' TRP . 1.3 m -151.61 154.54 8.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 0.0 109.328 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . 0.462 ' CE1' ' NH1' ' A' ' 18' ' ' ARG . 2.9 m-85 -100.09 138.19 37.5 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 0.0 110.996 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.592 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.48 161.44 42.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 109.304 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 15.8 m-85 -115.81 159.75 21.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 111.032 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.533 HG12 ' CD2' ' A' ' 17' ' ' TYR . 0.4 OUTLIER -140.96 158.44 23.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.345 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.402 ' N ' ' CG2' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -96.16 109.34 21.81 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.135 . . . . 0.0 110.277 -179.994 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -134.51 131.34 54.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.4 mmp_? 62.22 36.92 14.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 110.344 -179.95 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.28 15.87 52.5 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.505 1.128 . . . . 0.0 111.023 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 2.4 t -125.55 159.76 32.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.545 0.791 . . . . 0.0 109.268 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.423 HD11 ' N ' ' A' ' 15' ' ' VAL . 0.1 OUTLIER -98.2 112.47 24.43 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 0.0 109.323 179.982 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.423 ' N ' HD11 ' A' ' 14' ' ' LEU . 1.4 t -106.95 146.49 13.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -98.14 145.96 26.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 110.284 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.592 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 32.9 p90 -149.32 171.83 15.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.487 1.117 . . . . 0.0 111.013 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.462 ' NH1' ' CE1' ' A' ' 5' ' ' TYR . 39.4 mtp85 -133.46 131.82 40.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 110.324 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.431 ' HG3' ' CE1' ' A' ' 17' ' ' TYR . 10.8 mtp180 -135.21 159.64 40.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 110.326 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.6 m -144.29 135.52 25.46 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.165 . . . . 0.0 108.278 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.806 ' O ' ' HB2' ' A' ' 1' ' ' ARG . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 108.018 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 78.9 m . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 108.304 -0.998 . . . . 0.0 108.304 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 5.8 m -150.05 150.97 13.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' TYR . . . . . 0.415 ' HA ' ' O ' ' A' ' 17' ' ' TYR . 1.9 m-85 -94.21 158.6 15.52 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.479 1.112 . . . . 0.0 110.997 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.724 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.12 160.01 43.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.324 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.457 ' CE1' ' HD3' ' A' ' 16' ' ' ARG . 14.2 m-85 -110.57 135.44 51.21 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 110.957 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.585 HG12 ' CE1' ' A' ' 17' ' ' TYR . 1.5 p -123.13 151.4 27.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 0.0 109.351 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 12.5 ttm180 -89.92 106.8 18.72 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 110.32 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -136.71 133.91 48.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.807 ' O ' HG23 ' A' ' 13' ' ' VAL . 0.6 OUTLIER 62.63 35.59 14.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.161 . . . . 0.0 110.317 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.68 15.86 54.82 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.509 1.13 . . . . 0.0 110.979 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.807 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.5 t -128.77 162.71 35.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.518 0.775 . . . . 0.0 109.295 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.475 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -101.85 115.21 30.03 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.286 -179.992 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -109.07 141.76 23.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.323 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.457 ' HD3' ' CE1' ' A' ' 7' ' ' TYR . 0.9 OUTLIER -99.75 146.7 26.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 110.262 -179.964 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.724 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 38.3 p90 -147.83 166.3 27.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 111.005 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 5.7 mtm-85 -106.43 138.27 42.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 110.308 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.4 mtp180 -125.9 160.79 29.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 110.281 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 18.3 m . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 108.321 179.981 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 80.0 m . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 108.326 -0.99 . . . . 0.0 108.326 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 22.9 m -150.31 156.3 6.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' TYR . . . . . 0.576 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.3 OUTLIER -94.02 140.56 29.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 111.02 179.982 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.872 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.14 157.49 43.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.302 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 19.3 m-85 -120.5 159.1 25.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 110.987 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.447 ' O ' HD13 ' A' ' 14' ' ' LEU . 0.2 OUTLIER -145.49 156.45 13.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.105 . . . . 0.0 109.286 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -93.28 109.26 20.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 110.321 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -135.75 132.91 51.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.835 ' O ' HG23 ' A' ' 13' ' ' VAL . 2.7 mtp85 62.18 36.65 14.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.147 . . . . 0.0 110.255 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 61.44 16.86 51.57 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.52 1.138 . . . . 0.0 110.956 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.835 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.9 t -128.68 159.77 40.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.487 0.757 . . . . 0.0 109.264 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.48 HD13 ' HA ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -98.2 113.91 25.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 0.0 109.302 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.1 t -104.88 143.18 16.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.125 . . . . 0.0 109.31 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -101.37 142.95 32.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.264 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.872 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 31.0 p90 -150.21 172.45 15.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 110.991 179.954 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 32.7 mtm-85 -136.48 129.02 30.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 110.315 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.422 ' HG3' ' CD1' ' A' ' 17' ' ' TYR . 11.4 mtp180 -131.9 160.58 35.29 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.494 1.121 . . . . 0.0 110.313 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 3.0 m . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 108.3 179.982 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 80.5 m . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 108.339 -0.986 . . . . 0.0 108.339 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 25.8 m -150.27 157.19 6.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 109.28 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' TYR . . . . . 0.438 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.4 OUTLIER -94.93 138.19 33.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 111.035 179.954 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.799 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.09 157.53 43.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 109.307 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 26.1 m-85 -116.71 157.95 24.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 111.024 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.453 ' O ' HD13 ' A' ' 14' ' ' LEU . 1.6 p -141.3 158.88 22.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.32 110.5 22.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 110.348 179.948 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -135.54 131.32 51.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 109.333 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.822 ' O ' HG23 ' A' ' 13' ' ' VAL . 0.1 OUTLIER 62.37 36.81 14.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.346 -179.956 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.48 15.11 52.05 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.531 1.144 . . . . 0.0 110.972 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.822 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.3 t -125.09 161.15 29.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.473 0.749 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.468 HD13 ' HA ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -98.93 113.96 26.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.456 1.098 . . . . 0.0 109.311 -179.98 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.4 t -105.47 144.68 14.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 109.285 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -99.63 142.02 31.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 110.313 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.799 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 30.1 p90 -150.14 172.7 14.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.444 1.09 . . . . 0.0 111.04 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' ARG . . . . . 0.464 ' CZ ' ' HB2' ' A' ' 18' ' ' ARG . 1.0 OUTLIER -136.3 130.43 32.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 110.316 179.962 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.424 ' HG3' ' CD1' ' A' ' 17' ' ' TYR . 10.5 mtp180 -134.03 160.36 37.97 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 0.0 110.305 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 2.7 m . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 108.314 -179.992 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 81.6 m . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 108.296 -1.001 . . . . 0.0 108.296 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 33.3 m -150.66 160.14 4.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 0.0 109.301 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' TYR . . . . . 0.523 ' CD2' ' HG2' ' A' ' 18' ' ' ARG . 4.2 m-85 -111.59 135.15 52.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 111.02 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.875 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.18 161.37 42.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.474 1.109 . . . . 0.0 109.333 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 17.0 m-85 -117.41 159.05 23.41 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 0.0 110.953 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.557 HG12 ' CD2' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -141.65 159.91 21.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.437 ' N ' ' CG2' ' A' ' 8' ' ' VAL . 12.1 ttp85 -96.54 108.38 20.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.304 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -132.67 131.33 59.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.821 ' O ' HG23 ' A' ' 13' ' ' VAL . 58.6 mtp180 61.88 37.21 15.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.28 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 61.84 17.17 54.04 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.554 1.159 . . . . 0.0 111.016 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.821 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.6 t -127.11 159.31 37.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.467 0.745 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.448 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -97.03 112.84 24.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.148 . . . . 0.0 109.316 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.3 t -106.8 146.51 13.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -99.54 145.16 27.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.439 1.087 . . . . 0.0 110.288 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.875 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 33.3 p90 -150.05 156.23 41.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 111.0 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 18' ' ' ARG . . . . . 0.523 ' HG2' ' CD2' ' A' ' 5' ' ' TYR . 8.3 mtp180 -128.33 126.91 41.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 0.0 110.315 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 10.8 mtp180 -138.04 159.36 42.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 110.321 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.5 m . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.14 . . . . 0.0 108.32 179.987 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.4 m . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 108.282 -1.007 . . . . 0.0 108.282 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 12.0 m -139.56 151.52 22.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' TYR . . . . . 0.612 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -97.84 139.89 33.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 111.002 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.606 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.06 159.1 44.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 9.9 m-85 -103.65 149.38 25.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 111.0 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.631 HG12 ' CD2' ' A' ' 17' ' ' TYR . 2.7 p -139.71 161.04 27.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 109.341 179.923 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.424 ' N ' HG22 ' A' ' 8' ' ' VAL . 2.1 ttp85 -91.94 106.71 18.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 110.298 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -129.53 128.95 66.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.572 1.17 . . . . 0.0 109.332 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.777 ' O ' HG23 ' A' ' 13' ' ' VAL . 56.6 mtt85 62.3 36.25 14.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.296 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.46 16.48 58.52 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.54 1.15 . . . . 0.0 111.025 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.777 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.3 t -126.8 161.63 33.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.434 0.726 . . . . 0.0 109.331 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.462 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -99.92 113.58 26.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 109.288 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.7 t -118.75 147.92 21.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 109.296 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -95.92 148.44 22.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 110.311 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.631 ' CD2' HG12 ' A' ' 8' ' ' VAL . 51.1 p90 -150.06 168.97 22.34 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 110.983 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' ARG . . . . . 0.546 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 6.3 mtp180 -128.67 132.37 48.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.137 . . . . 0.0 110.334 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.2 mtp180 -126.37 160.64 29.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 110.288 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 75.3 m . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 108.334 179.991 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.0 m . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 108.307 -0.997 . . . . 0.0 108.307 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.2 m -138.69 152.07 24.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' TYR . . . . . 0.616 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -97.71 139.99 32.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 111.037 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.606 ' O ' ' CD1' ' A' ' 17' ' ' TYR . . . -150.09 158.7 44.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.342 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 9.8 m-85 -103.67 148.39 26.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 0.0 111.034 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.63 HG12 ' CD1' ' A' ' 17' ' ' TYR . 2.7 p -138.56 160.58 31.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.416 ' N ' HG22 ' A' ' 8' ' ' VAL . 11.3 ttm180 -92.0 106.86 18.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 110.349 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -129.77 128.87 65.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 0.0 109.284 -179.941 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.773 ' O ' HG23 ' A' ' 13' ' ' VAL . 0.0 OUTLIER 62.36 36.23 14.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 110.3 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.58 16.22 58.44 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.478 1.111 . . . . 0.0 111.001 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.773 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.3 t -126.38 161.51 32.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.466 0.745 . . . . 0.0 109.304 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.463 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -100.18 113.74 26.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 0.0 109.278 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.6 t -118.7 147.63 22.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 109.309 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -95.79 148.52 22.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.161 . . . . 0.0 110.326 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.63 ' CD1' HG12 ' A' ' 8' ' ' VAL . 51.6 p90 -150.07 168.91 22.54 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 110.989 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' ARG . . . . . 0.529 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 17.1 mtp180 -128.36 132.04 48.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.296 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.3 mtp180 -126.08 160.6 29.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 110.304 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 72.3 m . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 108.328 179.987 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 5.7 m . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 108.299 -1.0 . . . . 0.0 108.299 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.0 m -137.75 151.89 26.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.14 . . . . 0.0 109.287 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' TYR . . . . . 0.61 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -98.55 139.09 34.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 111.038 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.608 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.08 159.13 44.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.587 ' CE1' ' NE ' ' A' ' 16' ' ' ARG . 9.8 m-85 -103.48 149.3 24.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 111.02 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.635 HG12 ' CD2' ' A' ' 17' ' ' TYR . 2.7 p -139.07 160.88 29.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.321 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.421 ' N ' HG22 ' A' ' 8' ' ' VAL . 5.7 ttp180 -91.97 106.7 18.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.322 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -129.59 128.77 66.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.309 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.773 ' O ' HG23 ' A' ' 13' ' ' VAL . 7.0 mtt180 62.38 36.19 14.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.311 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.55 16.37 58.57 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.474 1.109 . . . . 0.0 111.014 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.773 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.3 t -126.59 161.61 32.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.502 0.766 . . . . 0.0 109.283 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.463 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -99.88 113.46 26.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.317 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.7 t -118.45 147.42 21.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 109.283 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.587 ' NE ' ' CE1' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -95.23 148.06 22.81 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 110.287 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.635 ' CD2' HG12 ' A' ' 8' ' ' VAL . 50.2 p90 -150.05 169.24 21.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.13 . . . . 0.0 110.953 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' ARG . . . . . 0.434 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 40.8 mtp180 -129.63 132.62 46.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.351 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.2 mtp180 -126.35 160.57 30.03 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.116 . . . . 0.0 110.299 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 73.2 m . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.541 1.151 . . . . 0.0 108.322 179.99 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 7.8 m . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 19.7 m -137.95 155.19 29.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.105 . . . . 0.0 109.267 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' TYR . . . . . 0.618 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -95.04 143.76 26.25 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 111.029 179.963 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.822 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.06 159.48 44.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 -179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 11.1 m-85 -120.58 148.82 43.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.98 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.561 HG12 ' CD2' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -133.23 154.85 40.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.0 109.293 179.981 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 2.9 ttp180 -90.0 107.16 18.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 0.0 110.336 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -136.25 133.27 49.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 109.263 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.806 ' O ' HG23 ' A' ' 13' ' ' VAL . 8.6 mtp180 62.45 35.78 14.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.06 16.5 53.07 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.49 1.119 . . . . 0.0 111.006 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.806 HG23 ' O ' ' A' ' 11' ' ' ARG . 3.2 t -129.75 160.55 40.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.392 0.701 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.48 HD13 ' HA ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -98.41 113.59 25.63 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.316 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.3 t -102.22 143.93 14.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 0.0 109.284 -179.935 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -100.54 141.61 33.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 110.28 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.822 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 48.1 p90 -150.14 171.1 17.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 111.034 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 18.6 mtp180 -133.94 135.98 43.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 110.296 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.5 mtp180 -125.92 160.61 29.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 110.284 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 83.6 m . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 108.288 -179.977 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.5 m . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 108.302 -0.999 . . . . 0.0 108.302 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.0 m -139.36 152.0 23.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' TYR . . . . . 0.622 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -97.83 140.06 32.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 111.013 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.606 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.03 158.74 44.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 109.328 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 10.2 m-85 -103.72 148.43 26.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.989 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.56 HG12 ' CD2' ' A' ' 17' ' ' TYR . 3.0 p -137.5 159.22 35.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.146 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 9.2 ttp180 -91.87 107.48 19.24 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.123 . . . . 0.0 110.318 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 1.1 mm -131.22 129.01 62.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 109.293 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.777 ' O ' HG23 ' A' ' 13' ' ' VAL . 1.4 mtt-85 62.51 36.42 13.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 110.3 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.45 15.48 57.14 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.493 1.121 . . . . 0.0 110.978 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.777 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.2 t -125.44 161.67 29.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.473 0.749 . . . . 0.0 109.278 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.462 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -101.16 113.6 26.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.25 -179.946 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.5 t -117.39 147.54 20.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.328 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -96.05 148.24 22.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 110.279 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.606 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 51.3 p90 -150.07 168.44 23.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 111.012 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' ARG . . . . . 0.526 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 3.1 mtp180 -127.89 132.16 49.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 110.304 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.0 mtp180 -126.21 160.63 29.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.474 1.109 . . . . 0.0 110.324 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 74.1 m . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.443 1.089 . . . . 0.0 108.305 -179.997 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 52.9 m . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 108.291 -1.003 . . . . 0.0 108.291 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 10.6 m -145.75 150.84 15.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.9 m-85 -98.15 148.1 23.91 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.951 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.793 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.1 158.85 44.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.316 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.424 ' HB3' ' CD1' ' A' ' 14' ' ' LEU . 20.2 m-85 -118.86 146.19 45.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.988 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.604 HG12 ' CE1' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -128.91 153.29 38.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 11.3 ttm-85 -90.93 107.91 19.51 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.541 1.151 . . . . 0.0 110.281 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -138.6 134.45 43.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.125 . . . . 0.0 109.276 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.809 ' O ' HG23 ' A' ' 13' ' ' VAL . 0.2 OUTLIER 62.75 35.49 13.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.434 1.084 . . . . 0.0 110.263 179.953 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.18 15.88 51.96 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.52 1.137 . . . . 0.0 110.995 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.809 HG23 ' O ' ' A' ' 11' ' ' ARG . 3.0 t -129.38 160.92 39.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.478 0.752 . . . . 0.0 109.301 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.474 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -98.67 113.73 25.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.156 . . . . 0.0 109.329 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.406 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.1 t -99.84 143.02 14.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 109.295 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.401 ' CZ ' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -101.85 141.2 35.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.442 1.088 . . . . 0.0 110.301 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.793 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 52.5 p90 -150.16 156.56 41.84 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.093 . . . . 0.0 110.984 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 10.2 mtm-85 -114.8 139.34 49.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 0.0 110.281 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.2 mtp180 -124.88 160.81 27.97 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.452 1.095 . . . . 0.0 110.313 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 60.2 m . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.471 1.107 . . . . 0.0 108.285 -179.967 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.9 m . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 108.302 -0.999 . . . . 0.0 108.302 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.3 m -139.3 152.15 23.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 109.343 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' TYR . . . . . 0.569 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.3 OUTLIER -98.33 140.05 33.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 111.019 179.978 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.603 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.05 158.99 44.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 1.1 . . . . 0.0 109.34 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 10.3 m-85 -103.16 148.43 25.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 111.023 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.602 HG12 ' CD2' ' A' ' 17' ' ' TYR . 3.0 p -138.91 159.97 29.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.283 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.406 ' N ' HG22 ' A' ' 8' ' ' VAL . 3.8 ttp180 -92.22 107.22 19.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 0.0 110.283 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -129.99 128.78 65.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.299 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.763 ' O ' HG23 ' A' ' 13' ' ' VAL . 7.4 mtm180 62.56 36.05 14.07 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.105 . . . . 0.0 110.305 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.94 15.85 58.72 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.543 1.152 . . . . 0.0 110.979 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.763 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.2 t -125.89 161.6 30.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.486 0.756 . . . . 0.0 109.275 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.464 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -100.82 114.17 27.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.108 . . . . 0.0 109.312 179.983 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.7 t -120.01 147.78 23.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -94.64 148.99 21.69 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.502 1.126 . . . . 0.0 110.318 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.603 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 50.6 p90 -150.01 166.31 30.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 110.982 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' ARG . . . . . 0.559 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 4.9 mtp180 -126.01 131.82 52.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 110.303 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.8 mtp180 -126.21 160.57 29.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.533 1.146 . . . . 0.0 110.288 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 73.7 m . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 108.272 -179.983 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 5.4 m . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 108.296 -1.001 . . . . 0.0 108.296 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.9 m -139.07 152.67 24.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.327 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' TYR . . . . . 0.608 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -92.95 147.14 23.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 0.0 110.985 -179.992 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.93 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.12 159.56 44.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.287 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 32.1 m-85 -102.91 148.0 26.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 111.003 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.519 HG12 ' HD2' ' A' ' 17' ' ' TYR . 2.6 p -141.82 155.26 19.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.32 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 14.8 ttp85 -95.71 111.49 23.43 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.112 . . . . 0.0 110.317 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -136.18 131.87 49.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.241 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.797 ' O ' HG23 ' A' ' 13' ' ' VAL . 3.1 mmm180 62.8 36.18 13.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.08 14.66 54.18 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.515 1.135 . . . . 0.0 110.989 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.797 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.2 t -125.04 162.21 27.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.532 0.783 . . . . 0.0 109.29 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.47 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -101.26 116.37 32.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.303 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 2.8 t -119.43 150.03 21.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 109.294 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 13.0 mtt180 -98.36 152.15 19.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.275 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.93 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 50.4 p90 -149.99 171.2 17.21 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 111.021 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 18' ' ' ARG . . . . . 0.562 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 5.3 mtp180 -131.97 130.91 42.08 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.502 1.126 . . . . 0.0 110.318 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.6 mtp180 -124.67 160.59 28.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 110.273 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 71.1 m . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 0.0 108.333 179.959 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 46.6 m . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 108.248 -1.019 . . . . 0.0 108.248 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 10.4 m -146.11 151.01 14.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' TYR . . . . . 0.569 ' CD1' ' HG2' ' A' ' 18' ' ' ARG . 0.4 OUTLIER -97.05 151.64 19.54 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 111.014 179.972 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.838 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.09 159.74 44.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 14.2 m-85 -109.49 137.8 46.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 0.0 110.968 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.46 ' O ' HD13 ' A' ' 14' ' ' LEU . 2.4 p -125.33 152.84 32.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.135 . . . . 0.0 109.243 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 11.3 ttp180 -89.75 106.99 18.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 110.27 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -136.32 133.4 49.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.503 1.127 . . . . 0.0 109.307 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.807 ' O ' HG23 ' A' ' 13' ' ' VAL . 5.1 mmm180 62.84 35.43 13.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 110.254 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.9 15.71 55.89 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.492 1.12 . . . . 0.0 110.996 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.807 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.5 t -128.74 163.27 33.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.435 0.726 . . . . 0.0 109.238 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.493 HD13 ' HA ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -101.6 115.05 29.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.436 1.085 . . . . 0.0 109.296 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.1 t -111.12 143.37 21.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.493 1.12 . . . . 0.0 109.333 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -96.81 145.97 25.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.322 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.838 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 52.8 p90 -146.63 159.55 43.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.11 . . . . 0.0 111.02 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' ARG . . . . . 0.569 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 23.6 mtp85 -111.62 134.11 53.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.515 1.134 . . . . 0.0 110.351 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.1 mtp180 -123.98 160.69 27.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.581 1.176 . . . . 0.0 110.245 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 63.5 m . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.45 1.094 . . . . 0.0 108.322 179.97 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 64.0 m . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 19.5 m -150.15 155.17 8.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.556 1.16 . . . . 0.0 109.308 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' TYR . . . . . 0.452 ' CD1' ' N ' ' A' ' 5' ' ' TYR . 0.5 OUTLIER -89.67 140.61 29.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 110.995 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.597 ' O ' ' CD1' ' A' ' 17' ' ' TYR . . . -150.41 162.66 40.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.345 179.935 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 26.6 m-85 -115.21 155.46 27.16 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.99 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.605 HG12 ' CD1' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -140.62 155.8 22.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 109.319 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 7.7 ttp85 -96.79 109.08 21.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.12 . . . . 0.0 110.327 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -134.49 134.0 54.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.82 ' O ' HG23 ' A' ' 13' ' ' VAL . 0.0 OUTLIER 61.9 36.65 15.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.3 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 61.87 17.76 55.45 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.488 1.117 . . . . 0.0 110.981 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.82 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.8 t -128.72 159.78 40.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.452 0.736 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.466 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -98.59 114.7 27.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 109.284 179.995 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.1 t -112.22 142.29 25.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 109.325 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -98.3 142.42 29.98 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 110.32 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.605 ' CD1' HG12 ' A' ' 8' ' ' VAL . 3.8 p90 -150.03 167.2 27.42 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 0.0 111.009 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 19.4 mtp85 -105.19 137.91 42.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.551 1.157 . . . . 0.0 110.313 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.466 ' CG ' ' CE2' ' A' ' 17' ' ' TYR . 5.2 mtp85 -117.43 161.57 19.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 110.267 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 81.0 m . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.125 . . . . 0.0 108.278 -179.959 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 40.1 m . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 108.308 -0.997 . . . . 0.0 108.308 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 10.6 m -149.55 150.85 13.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.283 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 5' ' ' TYR . . . . . 0.55 ' CE1' ' HD2' ' A' ' 18' ' ' ARG . 1.6 m-85 -98.9 149.17 23.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 111.018 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.856 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.11 160.15 43.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.314 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 16.7 m-85 -110.61 145.91 37.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 110.999 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.445 HG12 ' CD1' ' A' ' 17' ' ' TYR . 1.7 p -132.72 144.05 37.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.601 HH21 ' HA2' ' A' ' 12' ' ' GLY . 20.2 mtp180 -89.79 111.25 22.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.301 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -139.6 135.04 39.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.311 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.788 ' O ' HG23 ' A' ' 13' ' ' VAL . 10.4 mtt-85 62.84 35.72 13.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.294 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 12' ' ' GLY . . . . . 0.601 ' HA2' HH21 ' A' ' 9' ' ' ARG . . . 63.06 14.54 53.57 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.48 1.113 . . . . 0.0 111.047 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.788 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.0 t -125.15 161.55 29.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.49 0.759 . . . . 0.0 109.33 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.438 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -107.05 116.0 31.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.1 t -115.01 143.0 25.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.293 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -95.76 151.23 19.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.265 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.856 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 54.9 p90 -150.05 156.8 42.34 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 0.0 111.003 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 18' ' ' ARG . . . . . 0.55 ' HD2' ' CE1' ' A' ' 5' ' ' TYR . 18.7 mtm180 -112.83 134.79 54.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.286 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.9 mtp180 -124.85 160.77 28.01 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.115 . . . . 0.0 110.346 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 61.6 m . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.447 1.092 . . . . 0.0 108.311 -179.975 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 4.8 m . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 108.288 -1.004 . . . . 0.0 108.288 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 12.7 m -142.2 153.62 18.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' TYR . . . . . 0.573 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.3 OUTLIER -94.89 147.85 22.93 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.132 . . . . 0.0 110.955 -179.969 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.966 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.16 162.92 39.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.273 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.88 ' HB3' HD13 ' A' ' 14' ' ' LEU . 53.0 m-85 -100.36 145.37 28.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 111.031 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.487 HG22 HG13 ' A' ' 10' ' ' ILE . 2.5 p -126.46 113.7 34.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.34 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.433 ' HA ' HD22 ' A' ' 14' ' ' LEU . 3.5 ttm180 -69.39 95.68 0.82 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 110.335 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.487 HG13 HG22 ' A' ' 8' ' ' VAL . 0.8 OUTLIER -127.51 129.32 70.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 -179.976 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.545 ' O ' HG23 ' A' ' 13' ' ' VAL . 7.9 mtt180 63.26 33.34 14.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 110.301 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 67.4 15.22 65.59 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.492 1.12 . . . . 0.0 111.016 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.545 HG23 ' O ' ' A' ' 11' ' ' ARG . 1.3 t -121.42 160.47 22.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.506 0.768 . . . . 0.0 109.271 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.88 HD13 ' HB3' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -105.2 100.27 9.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.325 179.962 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -89.86 142.38 12.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 9.3 mtt180 -94.12 139.76 30.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.275 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.966 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 37.3 p90 -150.26 157.81 43.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 110.971 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 18' ' ' ARG . . . . . 0.442 ' CZ ' ' HB2' ' A' ' 18' ' ' ARG . 0.3 OUTLIER -122.86 130.08 52.43 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 110.323 179.959 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.4 mtp180 -124.42 160.39 28.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 110.285 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 70.8 m . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 108.311 179.956 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.7 m . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 108.315 -0.994 . . . . 0.0 108.315 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 22.1 m -135.68 156.28 37.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 109.282 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' TYR . . . . . 0.579 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.3 OUTLIER -93.65 148.88 21.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 111.019 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.86 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.11 160.38 43.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 109.259 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.598 ' CZ ' ' CD ' ' A' ' 16' ' ' ARG . 5.0 m-85 -114.68 149.06 37.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 111.01 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.61 HG12 ' CD1' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -141.98 144.14 25.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 109.359 179.959 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 5.0 ttp85 -95.93 112.72 24.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 110.333 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -140.5 139.31 35.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 109.281 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.792 ' O ' HG23 ' A' ' 13' ' ' VAL . 1.3 mtp180 62.82 35.0 14.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 110.293 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.98 16.39 57.29 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.51 1.131 . . . . 0.0 110.974 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.792 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.6 t -129.43 161.48 38.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.515 0.773 . . . . 0.0 109.337 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.493 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -104.11 119.49 39.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.54 1.15 . . . . 0.0 109.33 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.1 t -116.6 142.76 28.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 109.283 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.598 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 2.8 mtm180 -99.57 148.84 23.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.113 . . . . 0.0 110.282 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.86 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 20.7 p90 -150.12 171.82 16.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 0.0 110.976 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 18' ' ' ARG . . . . . 0.421 ' CZ ' ' HB2' ' A' ' 18' ' ' ARG . 1.6 mtm-85 -132.96 135.28 45.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 110.314 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.2 mtp180 -124.83 160.53 28.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 110.3 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 70.9 m . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 108.272 -179.965 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 7.6 m . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 14.4 m -143.16 160.29 17.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 5' ' ' TYR . . . . . 0.634 ' CE1' ' NH1' ' A' ' 18' ' ' ARG . 0.4 OUTLIER -90.07 158.77 17.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.539 1.149 . . . . 0.0 110.995 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.834 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -149.1 158.43 44.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.556 ' CE1' ' HD3' ' A' ' 16' ' ' ARG . 76.6 m-85 -110.31 139.97 44.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.976 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.454 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 1.9 p -138.92 134.07 41.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 36.3 mtp180 -92.14 111.09 22.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 110.282 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -140.82 138.52 34.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.11 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.821 ' O ' HG23 ' A' ' 13' ' ' VAL . 65.1 mtt180 62.64 36.28 13.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.32 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.28 15.18 50.81 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.503 1.127 . . . . 0.0 111.014 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.821 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.2 t -127.71 163.84 30.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.484 0.756 . . . . 0.0 109.296 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.496 HD13 ' HA ' ' A' ' 14' ' ' LEU . 0.0 OUTLIER -107.62 118.64 37.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.288 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.1 t -112.03 142.75 23.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.556 ' HD3' ' CE1' ' A' ' 7' ' ' TYR . 9.4 mtt180 -105.75 142.23 35.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.29 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.834 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 55.0 p90 -144.76 158.23 43.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.094 . . . . 0.0 111.035 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 18' ' ' ARG . . . . . 0.634 ' NH1' ' CE1' ' A' ' 5' ' ' TYR . 28.6 mtp85 -113.49 131.95 55.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 110.323 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 14.8 mtp180 -123.26 160.94 25.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 110.29 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 95.5 m . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 108.305 179.996 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 32.0 m . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 108.257 -1.016 . . . . 0.0 108.257 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 31.5 m -150.05 157.48 6.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 109.298 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 5' ' ' TYR . . . . . 0.52 ' CE1' ' HD2' ' A' ' 18' ' ' ARG . 0.3 OUTLIER -97.06 152.48 18.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 111.038 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.787 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.05 158.1 43.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 16.3 m-85 -113.13 137.47 51.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 110.997 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.56 HG12 ' CD1' ' A' ' 17' ' ' TYR . 1.2 p -125.69 152.82 32.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 109.326 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 3.4 ttp180 -89.68 107.0 18.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 0.0 110.271 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -136.79 133.74 48.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 109.262 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.795 ' O ' HG23 ' A' ' 13' ' ' VAL . 25.9 mtt180 62.95 35.09 13.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 110.272 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.93 15.87 56.29 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.455 1.097 . . . . 0.0 110.96 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.795 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.7 t -129.41 162.55 36.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.486 0.757 . . . . 0.0 109.314 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.483 HD13 ' HA ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -100.47 115.1 29.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 109.316 -179.995 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.1 t -108.95 142.65 20.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.284 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -99.21 147.61 24.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 0.0 110.313 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.787 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 50.3 p90 -150.15 162.47 40.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 111.024 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 18' ' ' ARG . . . . . 0.52 ' HD2' ' CE1' ' A' ' 5' ' ' TYR . 13.9 mtm180 -115.13 128.35 56.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 110.296 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 5.6 mtp85 -121.54 162.61 20.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 110.295 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 64.9 m . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 0.0 108.289 -179.975 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.441 ' C ' ' CG1' ' A' ' 4' ' ' VAL . 70.9 m . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 108.275 -1.009 . . . . 0.0 108.275 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.441 ' CG1' ' C ' ' A' ' 3' ' ' CYS . 1.3 m -151.61 154.54 8.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 0.0 109.328 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 5' ' ' TYR . . . . . 0.462 ' CE1' ' NH1' ' A' ' 18' ' ' ARG . 2.9 m-85 -100.09 138.19 37.5 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 0.0 110.996 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.882 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.48 161.44 42.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 109.304 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 15.8 m-85 -115.81 159.75 21.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 111.032 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.509 HG12 ' CD2' ' A' ' 17' ' ' TYR . 0.4 OUTLIER -140.96 158.44 23.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.345 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.402 ' N ' ' CG2' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -96.16 109.34 21.81 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.135 . . . . 0.0 110.277 -179.994 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -134.51 131.34 54.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.818 ' O ' HG23 ' A' ' 13' ' ' VAL . 4.4 mmp_? 62.22 36.92 14.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 110.344 -179.95 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.28 15.87 52.5 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.505 1.128 . . . . 0.0 111.023 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.818 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.4 t -125.55 159.76 32.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.545 0.791 . . . . 0.0 109.268 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.45 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -98.2 112.47 24.43 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 0.0 109.323 179.982 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.4 t -106.95 146.49 13.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -98.14 145.96 26.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 110.284 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.882 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 32.9 p90 -149.32 171.83 15.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.487 1.117 . . . . 0.0 111.013 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 18' ' ' ARG . . . . . 0.462 ' NH1' ' CE1' ' A' ' 5' ' ' TYR . 39.4 mtp85 -133.46 131.82 40.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 110.324 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.431 ' HG3' ' CE1' ' A' ' 17' ' ' TYR . 10.8 mtp180 -135.21 159.64 40.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 110.326 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.6 m . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.165 . . . . 0.0 108.278 179.989 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.581 ' HA ' ' CZ3' ' A' ' 21' ' ' TRP . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.29 -0.263 . . . . 0.0 110.29 . . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.574 ' CZ3' ' HB2' ' A' ' 21' ' ' TRP . 0.8 OUTLIER -150.69 161.7 42.11 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 108.016 179.956 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 78.9 m -137.42 145.84 43.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 108.304 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.418 HG13 ' CD1' ' A' ' 2' ' ' TRP . 5.8 m -150.05 150.97 13.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.415 ' HA ' ' O ' ' A' ' 17' ' ' TYR . 1.9 m-85 -94.21 158.6 15.52 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.479 1.112 . . . . 0.0 110.997 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.724 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.12 160.01 43.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.324 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.457 ' CE1' ' HD3' ' A' ' 16' ' ' ARG . 14.2 m-85 -110.57 135.44 51.21 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 110.957 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.585 HG12 ' CE1' ' A' ' 17' ' ' TYR . 1.5 p -123.13 151.4 27.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 0.0 109.351 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 12.5 ttm180 -89.92 106.8 18.72 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 110.32 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -136.71 133.91 48.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.807 ' O ' HG23 ' A' ' 13' ' ' VAL . 0.6 OUTLIER 62.63 35.59 14.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.161 . . . . 0.0 110.317 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.68 15.86 54.82 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.509 1.13 . . . . 0.0 110.979 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.807 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.5 t -128.77 162.71 35.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.518 0.775 . . . . 0.0 109.295 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.475 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -101.85 115.21 30.03 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.286 -179.992 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -109.07 141.76 23.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.323 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.457 ' HD3' ' CE1' ' A' ' 7' ' ' TYR . 0.9 OUTLIER -99.75 146.7 26.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 110.262 -179.964 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.724 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 38.3 p90 -147.83 166.3 27.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 111.005 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 5.7 mtm-85 -106.43 138.27 42.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 110.308 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.4 mtp180 -125.9 160.79 29.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 110.281 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 18.3 m -136.19 161.69 35.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 108.321 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.581 ' CZ3' ' HA ' ' A' ' 1' ' ' ARG . 1.2 p90 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 108.005 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 1.11 ' CG ' ' OXT' ' A' ' 21' ' ' TRP . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 110.261 -0.274 . . . . 0.0 110.261 . . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.595 ' CH2' ' CZ2' ' A' ' 21' ' ' TRP . 34.5 p90 -150.24 177.1 10.25 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.593 1.183 . . . . 0.0 108.008 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 80.0 m -89.56 141.6 28.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 108.326 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.487 ' CG1' ' NE1' ' A' ' 2' ' ' TRP . 22.9 m -150.31 156.3 6.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.576 ' CD1' ' N ' ' A' ' 5' ' ' TYR . 0.3 OUTLIER -94.02 140.56 29.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 111.02 179.982 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.872 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.14 157.49 43.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.302 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 19.3 m-85 -120.5 159.1 25.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 110.987 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.447 ' O ' HD13 ' A' ' 14' ' ' LEU . 0.2 OUTLIER -145.49 156.45 13.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.105 . . . . 0.0 109.286 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -93.28 109.26 20.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 110.321 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -135.75 132.91 51.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.835 ' O ' HG23 ' A' ' 13' ' ' VAL . 2.7 mtp85 62.18 36.65 14.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.147 . . . . 0.0 110.255 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 61.44 16.86 51.57 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.52 1.138 . . . . 0.0 110.956 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.835 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.9 t -128.68 159.77 40.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.487 0.757 . . . . 0.0 109.264 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.48 HD13 ' HA ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -98.2 113.91 25.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 0.0 109.302 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.1 t -104.88 143.18 16.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.125 . . . . 0.0 109.31 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -101.37 142.95 32.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.264 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.872 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 31.0 p90 -150.21 172.45 15.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 110.991 179.954 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 32.7 mtm-85 -136.48 129.02 30.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 110.315 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.422 ' HG3' ' CE1' ' A' ' 17' ' ' TYR . 11.4 mtp180 -131.9 160.58 35.29 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.494 1.121 . . . . 0.0 110.313 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' CYS . . . . . 0.403 ' HA ' ' O ' ' A' ' 2' ' ' TRP . 3.0 m -127.5 130.28 48.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 108.3 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 1.11 ' OXT' ' CG ' ' A' ' 1' ' ' ARG . 1.0 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 107.988 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 1.23 ' NE ' ' OXT' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.284 -0.265 . . . . 0.0 110.284 . . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.617 ' CH2' ' CZ2' ' A' ' 21' ' ' TRP . 30.0 p90 -150.5 177.35 10.09 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 80.5 m -89.69 143.53 26.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.564 1.165 . . . . 0.0 108.339 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.492 HG21 ' HZ3' ' A' ' 21' ' ' TRP . 25.8 m -150.27 157.19 6.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 109.28 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.438 ' CD1' ' N ' ' A' ' 5' ' ' TYR . 0.4 OUTLIER -94.93 138.19 33.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 111.035 179.954 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.799 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.09 157.53 43.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 109.307 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 26.1 m-85 -116.71 157.95 24.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 111.024 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.453 ' O ' HD13 ' A' ' 14' ' ' LEU . 1.6 p -141.3 158.88 22.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.32 110.5 22.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 110.348 179.948 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -135.54 131.32 51.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 109.333 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.822 ' O ' HG23 ' A' ' 13' ' ' VAL . 0.1 OUTLIER 62.37 36.81 14.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.346 -179.956 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.48 15.11 52.05 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.531 1.144 . . . . 0.0 110.972 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.822 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.3 t -125.09 161.15 29.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.473 0.749 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.468 HD13 ' HA ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -98.93 113.96 26.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.456 1.098 . . . . 0.0 109.311 -179.98 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.4 t -105.47 144.68 14.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 109.285 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -99.63 142.02 31.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 110.313 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.799 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 30.1 p90 -150.14 172.7 14.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.444 1.09 . . . . 0.0 111.04 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.464 ' HB2' ' CZ ' ' A' ' 18' ' ' ARG . 1.0 OUTLIER -136.3 130.43 32.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 110.316 179.962 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.424 ' HG3' ' CE1' ' A' ' 17' ' ' TYR . 10.5 mtp180 -134.03 160.36 37.97 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 0.0 110.305 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' CYS . . . . . 0.409 ' HA ' ' O ' ' A' ' 2' ' ' TRP . 2.7 m -126.83 131.02 51.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 108.314 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 1.23 ' OXT' ' NE ' ' A' ' 1' ' ' ARG . 0.9 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.54 1.15 . . . . 0.0 108.011 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.932 ' HB3' ' O ' ' A' ' 21' ' ' TRP . 8.1 mpt_? . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.811 ' CZ2' ' CZ2' ' A' ' 21' ' ' TRP . 11.5 p90 -150.09 170.29 19.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 107.988 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 81.6 m -89.9 150.64 22.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.546 1.154 . . . . 0.0 108.296 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.63 HG21 ' HZ3' ' A' ' 21' ' ' TRP . 33.3 m -150.66 160.14 4.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 0.0 109.301 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.523 ' CD2' ' HG2' ' A' ' 18' ' ' ARG . 4.2 m-85 -111.59 135.15 52.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 111.02 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.875 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.18 161.37 42.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.474 1.109 . . . . 0.0 109.333 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 17.0 m-85 -117.41 159.05 23.41 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 0.0 110.953 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.557 HG12 ' CD2' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -141.65 159.91 21.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.437 ' N ' ' CG2' ' A' ' 8' ' ' VAL . 12.1 ttp85 -96.54 108.38 20.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.304 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -132.67 131.33 59.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.821 ' O ' HG23 ' A' ' 13' ' ' VAL . 58.6 mtp180 61.88 37.21 15.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.28 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 61.84 17.17 54.04 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.554 1.159 . . . . 0.0 111.016 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.821 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.6 t -127.11 159.31 37.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.467 0.745 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.448 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -97.03 112.84 24.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.148 . . . . 0.0 109.316 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.3 t -106.8 146.51 13.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -99.54 145.16 27.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.439 1.087 . . . . 0.0 110.288 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.875 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 33.3 p90 -150.05 156.23 41.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 111.0 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.523 ' HG2' ' CD2' ' A' ' 5' ' ' TYR . 8.3 mtp180 -128.33 126.91 41.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 0.0 110.315 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 10.8 mtp180 -138.04 159.36 42.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 110.321 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' CYS . . . . . 0.417 ' HA ' ' O ' ' A' ' 2' ' ' TRP . 1.5 m -123.68 131.64 53.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.14 . . . . 0.0 108.32 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.932 ' O ' ' HB3' ' A' ' 1' ' ' ARG . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 108.019 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.602 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.628 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.6 OUTLIER -150.08 158.88 44.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 107.992 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.4 m -128.02 150.6 49.85 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 108.282 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 12.0 m -139.56 151.52 22.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.612 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -97.84 139.89 33.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 111.002 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.606 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.06 159.1 44.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 9.9 m-85 -103.65 149.38 25.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 111.0 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.631 HG12 ' CD2' ' A' ' 17' ' ' TYR . 2.7 p -139.71 161.04 27.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 109.341 179.923 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.424 ' N ' HG22 ' A' ' 8' ' ' VAL . 2.1 ttp85 -91.94 106.71 18.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 110.298 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -129.53 128.95 66.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.572 1.17 . . . . 0.0 109.332 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.777 ' O ' HG23 ' A' ' 13' ' ' VAL . 56.6 mtt85 62.3 36.25 14.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.296 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.46 16.48 58.52 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.54 1.15 . . . . 0.0 111.025 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.777 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.3 t -126.8 161.63 33.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.434 0.726 . . . . 0.0 109.331 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.462 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -99.92 113.58 26.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 109.288 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.7 t -118.75 147.92 21.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 109.296 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -95.92 148.44 22.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 110.311 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.631 ' CD2' HG12 ' A' ' 8' ' ' VAL . 51.1 p90 -150.06 168.97 22.34 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 110.983 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.546 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 6.3 mtp180 -128.67 132.37 48.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.137 . . . . 0.0 110.334 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.2 mtp180 -126.37 160.64 29.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 110.288 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 75.3 m -120.16 156.53 30.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 108.334 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.628 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.469 1.106 . . . . 0.0 108.028 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.601 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.624 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.6 OUTLIER -149.97 158.81 44.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 108.006 -180.0 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.0 m -128.13 149.76 50.28 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 108.307 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.2 m -138.69 152.07 24.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.616 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -97.71 139.99 32.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 111.037 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.606 ' O ' ' CD1' ' A' ' 17' ' ' TYR . . . -150.09 158.7 44.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.342 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 9.8 m-85 -103.67 148.39 26.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 0.0 111.034 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.63 HG12 ' CD1' ' A' ' 17' ' ' TYR . 2.7 p -138.56 160.58 31.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.416 ' N ' HG22 ' A' ' 8' ' ' VAL . 11.3 ttm180 -92.0 106.86 18.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 110.349 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -129.77 128.87 65.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 0.0 109.284 -179.941 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.773 ' O ' HG23 ' A' ' 13' ' ' VAL . 0.0 OUTLIER 62.36 36.23 14.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 110.3 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.58 16.22 58.44 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.478 1.111 . . . . 0.0 111.001 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.773 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.3 t -126.38 161.51 32.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.466 0.745 . . . . 0.0 109.304 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.463 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -100.18 113.74 26.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 0.0 109.278 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.6 t -118.7 147.63 22.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 109.309 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -95.79 148.52 22.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.161 . . . . 0.0 110.326 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.63 ' CD1' HG12 ' A' ' 8' ' ' VAL . 51.6 p90 -150.07 168.91 22.54 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 110.989 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.529 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 17.1 mtp180 -128.36 132.04 48.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.296 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.3 mtp180 -126.08 160.6 29.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 110.304 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 72.3 m -120.18 156.28 31.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 108.328 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.624 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.426 0 N-CA-C 108.001 -1.111 . . . . 0.0 108.001 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.603 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 110.294 -0.261 . . . . 0.0 110.294 . . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.623 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.6 OUTLIER -150.0 158.71 44.44 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 5.7 m -127.73 149.74 50.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 108.299 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.0 m -137.75 151.89 26.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.14 . . . . 0.0 109.287 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.61 ' CD1' ' N ' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -98.55 139.09 34.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 111.038 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.608 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.08 159.13 44.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.587 ' CE1' ' NE ' ' A' ' 16' ' ' ARG . 9.8 m-85 -103.48 149.3 24.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 111.02 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.635 HG12 ' CD2' ' A' ' 17' ' ' TYR . 2.7 p -139.07 160.88 29.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.321 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.421 ' N ' HG22 ' A' ' 8' ' ' VAL . 5.7 ttp180 -91.97 106.7 18.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.322 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -129.59 128.77 66.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.309 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.773 ' O ' HG23 ' A' ' 13' ' ' VAL . 7.0 mtt180 62.38 36.19 14.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.311 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.55 16.37 58.57 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.474 1.109 . . . . 0.0 111.014 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.773 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.3 t -126.59 161.61 32.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.502 0.766 . . . . 0.0 109.283 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.463 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -99.88 113.46 26.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.317 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.7 t -118.45 147.42 21.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 109.283 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.587 ' NE ' ' CE1' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -95.23 148.06 22.81 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 110.287 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.635 ' CD2' HG12 ' A' ' 8' ' ' VAL . 50.2 p90 -150.05 169.24 21.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.13 . . . . 0.0 110.953 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.434 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 40.8 mtp180 -129.63 132.62 46.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.351 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.2 mtp180 -126.35 160.57 30.03 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.116 . . . . 0.0 110.299 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 73.2 m -119.72 156.34 30.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.541 1.151 . . . . 0.0 108.322 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.623 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 107.986 -179.942 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.593 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 9.9 ttt85 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.639 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.6 OUTLIER -150.02 158.54 44.27 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.971 -1.122 . . . . 0.0 107.971 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 7.8 m -128.21 150.82 49.85 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.485 1.116 . . . . 0.0 108.305 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 19.7 m -137.95 155.19 29.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.105 . . . . 0.0 109.267 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.618 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -95.04 143.76 26.25 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 111.029 179.963 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.822 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.06 159.48 44.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 -179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 11.1 m-85 -120.58 148.82 43.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.98 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.561 HG12 ' CD2' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -133.23 154.85 40.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.0 109.293 179.981 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 2.9 ttp180 -90.0 107.16 18.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 0.0 110.336 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -136.25 133.27 49.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 109.263 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.806 ' O ' HG23 ' A' ' 13' ' ' VAL . 8.6 mtp180 62.45 35.78 14.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.06 16.5 53.07 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.49 1.119 . . . . 0.0 111.006 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.806 HG23 ' O ' ' A' ' 11' ' ' ARG . 3.2 t -129.75 160.55 40.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.392 0.701 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.48 HD13 ' HA ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -98.41 113.59 25.63 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.316 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.3 t -102.22 143.93 14.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 0.0 109.284 -179.935 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -100.54 141.61 33.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 110.28 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.822 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 48.1 p90 -150.14 171.1 17.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 111.034 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 18.6 mtp180 -133.94 135.98 43.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 110.296 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.5 mtp180 -125.92 160.61 29.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 110.284 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 83.6 m -121.35 156.72 31.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 108.288 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.639 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 108.007 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.602 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 110.259 -0.274 . . . . 0.0 110.259 . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.629 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.6 OUTLIER -148.24 158.69 44.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 108.0 179.974 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.5 m -127.96 150.34 49.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.441 1.088 . . . . 0.0 108.302 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.0 m -139.36 152.0 23.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.622 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -97.83 140.06 32.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 111.013 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.606 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.03 158.74 44.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 109.328 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 10.2 m-85 -103.72 148.43 26.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.989 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.56 HG12 ' CD2' ' A' ' 17' ' ' TYR . 3.0 p -137.5 159.22 35.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.146 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 9.2 ttp180 -91.87 107.48 19.24 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.123 . . . . 0.0 110.318 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 1.1 mm -131.22 129.01 62.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 109.293 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.777 ' O ' HG23 ' A' ' 13' ' ' VAL . 1.4 mtt-85 62.51 36.42 13.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 110.3 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.45 15.48 57.14 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.493 1.121 . . . . 0.0 110.978 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.777 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.2 t -125.44 161.67 29.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.473 0.749 . . . . 0.0 109.278 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.462 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -101.16 113.6 26.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.25 -179.946 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.5 t -117.39 147.54 20.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.328 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -96.05 148.24 22.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 110.279 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.606 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 51.3 p90 -150.07 168.44 23.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 111.012 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.526 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 3.1 mtp180 -127.89 132.16 49.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 110.304 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.0 mtp180 -126.21 160.63 29.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.474 1.109 . . . . 0.0 110.324 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 74.1 m -120.32 156.45 31.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.443 1.089 . . . . 0.0 108.305 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.629 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.142 . . . . 0.0 108.063 179.922 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.646 ' CB ' ' CZ2' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.549 ' CZ3' ' HB2' ' A' ' 21' ' ' TRP . 0.7 OUTLIER -150.01 158.29 44.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 108.055 179.968 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 52.9 m -128.42 151.21 49.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.13 . . . . 0.0 108.291 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 10.6 m -145.75 150.84 15.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.9 m-85 -98.15 148.1 23.91 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.951 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.793 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.1 158.85 44.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.316 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.424 ' HB3' ' CD1' ' A' ' 14' ' ' LEU . 20.2 m-85 -118.86 146.19 45.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.988 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.604 HG12 ' CE1' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -128.91 153.29 38.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 11.3 ttm-85 -90.93 107.91 19.51 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.541 1.151 . . . . 0.0 110.281 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -138.6 134.45 43.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.125 . . . . 0.0 109.276 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.809 ' O ' HG23 ' A' ' 13' ' ' VAL . 0.2 OUTLIER 62.75 35.49 13.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.434 1.084 . . . . 0.0 110.263 179.953 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.18 15.88 51.96 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.52 1.137 . . . . 0.0 110.995 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.809 HG23 ' O ' ' A' ' 11' ' ' ARG . 3.0 t -129.38 160.92 39.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.478 0.752 . . . . 0.0 109.301 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.474 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -98.67 113.73 25.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.156 . . . . 0.0 109.329 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.406 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.1 t -99.84 143.02 14.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 109.295 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.401 ' CZ ' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -101.85 141.2 35.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.442 1.088 . . . . 0.0 110.301 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.793 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 52.5 p90 -150.16 156.56 41.84 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.093 . . . . 0.0 110.984 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 10.2 mtm-85 -114.8 139.34 49.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 0.0 110.281 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.2 mtp180 -124.88 160.81 27.97 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.452 1.095 . . . . 0.0 110.313 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 60.2 m -132.83 157.02 46.07 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.471 1.107 . . . . 0.0 108.285 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.646 ' CZ2' ' CB ' ' A' ' 1' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 0.0 107.956 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.602 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 16.2 ttt-85 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.289 -0.263 . . . . 0.0 110.289 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.628 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.6 OUTLIER -149.78 158.74 44.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 108.014 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.9 m -127.99 150.31 49.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 108.302 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.3 m -139.3 152.15 23.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 109.343 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.569 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.3 OUTLIER -98.33 140.05 33.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 111.019 179.978 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.603 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.05 158.99 44.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 1.1 . . . . 0.0 109.34 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 10.3 m-85 -103.16 148.43 25.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 111.023 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.602 HG12 ' CD2' ' A' ' 17' ' ' TYR . 3.0 p -138.91 159.97 29.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.283 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.406 ' N ' HG22 ' A' ' 8' ' ' VAL . 3.8 ttp180 -92.22 107.22 19.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 0.0 110.283 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -129.99 128.78 65.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.299 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.763 ' O ' HG23 ' A' ' 13' ' ' VAL . 7.4 mtm180 62.56 36.05 14.07 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.105 . . . . 0.0 110.305 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.94 15.85 58.72 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.543 1.152 . . . . 0.0 110.979 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.763 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.2 t -125.89 161.6 30.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.486 0.756 . . . . 0.0 109.275 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.464 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -100.82 114.17 27.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.108 . . . . 0.0 109.312 179.983 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.7 t -120.01 147.78 23.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -94.64 148.99 21.69 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.502 1.126 . . . . 0.0 110.318 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.603 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 50.6 p90 -150.01 166.31 30.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 110.982 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.559 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 4.9 mtp180 -126.01 131.82 52.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 110.303 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.8 mtp180 -126.21 160.57 29.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.533 1.146 . . . . 0.0 110.288 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 73.7 m -120.77 156.51 31.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 108.272 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.628 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 N-CA-C 107.951 -1.129 . . . . 0.0 107.951 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.596 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 5.7 ttt85 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.347 -0.242 . . . . 0.0 110.347 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.63 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.7 OUTLIER -150.02 158.27 44.0 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.017 -1.105 . . . . 0.0 108.017 -179.957 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 5.4 m -128.59 148.27 50.77 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.125 . . . . 0.0 108.296 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.9 m -139.07 152.67 24.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.327 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.608 ' CD1' ' N ' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -92.95 147.14 23.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 0.0 110.985 -179.992 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.93 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.12 159.56 44.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.287 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 32.1 m-85 -102.91 148.0 26.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 111.003 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.519 HG12 ' HD2' ' A' ' 17' ' ' TYR . 2.6 p -141.82 155.26 19.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.32 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 14.8 ttp85 -95.71 111.49 23.43 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.112 . . . . 0.0 110.317 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -136.18 131.87 49.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.241 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.797 ' O ' HG23 ' A' ' 13' ' ' VAL . 3.1 mmm180 62.8 36.18 13.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.08 14.66 54.18 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.515 1.135 . . . . 0.0 110.989 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.797 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.2 t -125.04 162.21 27.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.532 0.783 . . . . 0.0 109.29 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.47 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -101.26 116.37 32.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.303 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 2.8 t -119.43 150.03 21.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 109.294 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 13.0 mtt180 -98.36 152.15 19.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.275 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.93 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 50.4 p90 -149.99 171.2 17.21 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 111.021 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.562 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 5.3 mtp180 -131.97 130.91 42.08 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.502 1.126 . . . . 0.0 110.318 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.6 mtp180 -124.67 160.59 28.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 110.273 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 71.1 m -120.07 156.18 31.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 0.0 108.333 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.63 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 108.006 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.645 ' CB ' ' CZ2' ' A' ' 21' ' ' TRP . 34.3 ptt85 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.297 -0.26 . . . . 0.0 110.297 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.565 ' CZ3' ' HB2' ' A' ' 21' ' ' TRP . 0.9 OUTLIER -150.06 158.27 43.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 107.964 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 46.6 m -129.12 147.17 50.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 108.248 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 10.4 m -146.11 151.01 14.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.569 ' CD1' ' HG2' ' A' ' 18' ' ' ARG . 0.4 OUTLIER -97.05 151.64 19.54 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 111.014 179.972 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.838 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.09 159.74 44.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 14.2 m-85 -109.49 137.8 46.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 0.0 110.968 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.46 ' O ' HD13 ' A' ' 14' ' ' LEU . 2.4 p -125.33 152.84 32.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.135 . . . . 0.0 109.243 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 11.3 ttp180 -89.75 106.99 18.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 110.27 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -136.32 133.4 49.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.503 1.127 . . . . 0.0 109.307 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.807 ' O ' HG23 ' A' ' 13' ' ' VAL . 5.1 mmm180 62.84 35.43 13.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 110.254 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.9 15.71 55.89 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.492 1.12 . . . . 0.0 110.996 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.807 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.5 t -128.74 163.27 33.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.435 0.726 . . . . 0.0 109.238 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.493 HD13 ' HA ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -101.6 115.05 29.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.436 1.085 . . . . 0.0 109.296 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.1 t -111.12 143.37 21.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.493 1.12 . . . . 0.0 109.333 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -96.81 145.97 25.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.322 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.838 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 52.8 p90 -146.63 159.55 43.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.11 . . . . 0.0 111.02 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.569 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 23.6 mtp85 -111.62 134.11 53.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.515 1.134 . . . . 0.0 110.351 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.1 mtp180 -123.98 160.69 27.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.581 1.176 . . . . 0.0 110.245 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 63.5 m -131.78 156.4 46.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.45 1.094 . . . . 0.0 108.322 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.645 ' CZ2' ' CB ' ' A' ' 1' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.648 ' CB ' ' CZ2' ' A' ' 21' ' ' TRP . 5.6 ptt85 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.281 -0.266 . . . . 0.0 110.281 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.553 ' CE3' ' HB3' ' A' ' 21' ' ' TRP . 1.0 OUTLIER -150.08 158.8 44.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 108.017 179.957 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 64.0 m -129.57 153.95 47.54 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.105 . . . . 0.0 108.298 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 19.5 m -150.15 155.17 8.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.556 1.16 . . . . 0.0 109.308 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.452 ' CD1' ' N ' ' A' ' 5' ' ' TYR . 0.5 OUTLIER -89.67 140.61 29.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 110.995 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.597 ' O ' ' CD1' ' A' ' 17' ' ' TYR . . . -150.41 162.66 40.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.345 179.935 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 26.6 m-85 -115.21 155.46 27.16 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.99 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.605 HG12 ' CD1' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -140.62 155.8 22.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 109.319 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 7.7 ttp85 -96.79 109.08 21.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.12 . . . . 0.0 110.327 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -134.49 134.0 54.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.82 ' O ' HG23 ' A' ' 13' ' ' VAL . 0.0 OUTLIER 61.9 36.65 15.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.3 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 61.87 17.76 55.45 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.488 1.117 . . . . 0.0 110.981 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.82 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.8 t -128.72 159.78 40.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.452 0.736 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.466 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -98.59 114.7 27.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 109.284 179.995 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.1 t -112.22 142.29 25.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 109.325 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -98.3 142.42 29.98 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 110.32 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.605 ' CD1' HG12 ' A' ' 8' ' ' VAL . 3.8 p90 -150.03 167.2 27.42 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 0.0 111.009 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 19.4 mtp85 -105.19 137.91 42.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.551 1.157 . . . . 0.0 110.313 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.466 ' CG ' ' CE2' ' A' ' 17' ' ' TYR . 5.2 mtp85 -117.43 161.57 19.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 110.267 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 81.0 m -143.06 155.48 44.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.125 . . . . 0.0 108.278 -179.959 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.648 ' CZ2' ' CB ' ' A' ' 1' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 108.012 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.642 ' CB ' ' CZ2' ' A' ' 21' ' ' TRP . 2.4 ptm180 . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 110.312 -0.255 . . . . 0.0 110.312 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.558 ' CZ3' ' HB2' ' A' ' 21' ' ' TRP . 0.7 OUTLIER -150.03 157.99 43.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.481 1.113 . . . . 0.0 108.01 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 40.1 m -128.61 152.79 47.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 108.308 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 10.6 m -149.55 150.85 13.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.283 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.55 ' CE1' ' HD2' ' A' ' 18' ' ' ARG . 1.6 m-85 -98.9 149.17 23.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 111.018 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.856 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.11 160.15 43.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.314 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 16.7 m-85 -110.61 145.91 37.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 110.999 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.445 HG12 ' CD1' ' A' ' 17' ' ' TYR . 1.7 p -132.72 144.05 37.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.601 HH21 ' HA2' ' A' ' 12' ' ' GLY . 20.2 mtp180 -89.79 111.25 22.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.301 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -139.6 135.04 39.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.311 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.788 ' O ' HG23 ' A' ' 13' ' ' VAL . 10.4 mtt-85 62.84 35.72 13.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.294 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' GLY . . . . . 0.601 ' HA2' HH21 ' A' ' 9' ' ' ARG . . . 63.06 14.54 53.57 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.48 1.113 . . . . 0.0 111.047 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.788 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.0 t -125.15 161.55 29.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.49 0.759 . . . . 0.0 109.33 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.438 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -107.05 116.0 31.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.1 t -115.01 143.0 25.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.293 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -95.76 151.23 19.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.265 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.856 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 54.9 p90 -150.05 156.8 42.34 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 0.0 111.003 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.55 ' HD2' ' CE1' ' A' ' 5' ' ' TYR . 18.7 mtm180 -112.83 134.79 54.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.286 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.9 mtp180 -124.85 160.77 28.01 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.115 . . . . 0.0 110.346 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 61.6 m -131.88 157.68 43.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.447 1.092 . . . . 0.0 108.311 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.642 ' CZ2' ' CB ' ' A' ' 1' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 108.028 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.596 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 1.4 ptt-85 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.624 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.7 OUTLIER -148.11 158.51 44.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 107.961 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 4.8 m -128.77 149.55 50.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 108.288 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 12.7 m -142.2 153.62 18.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.573 ' CD1' ' N ' ' A' ' 5' ' ' TYR . 0.3 OUTLIER -94.89 147.85 22.93 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.132 . . . . 0.0 110.955 -179.969 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.966 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.16 162.92 39.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.273 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.88 ' HB3' HD13 ' A' ' 14' ' ' LEU . 53.0 m-85 -100.36 145.37 28.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 111.031 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.487 HG22 HG13 ' A' ' 10' ' ' ILE . 2.5 p -126.46 113.7 34.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.34 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.433 ' HA ' HD22 ' A' ' 14' ' ' LEU . 3.5 ttm180 -69.39 95.68 0.82 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 110.335 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.487 HG13 HG22 ' A' ' 8' ' ' VAL . 0.8 OUTLIER -127.51 129.32 70.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 -179.976 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.545 ' O ' HG23 ' A' ' 13' ' ' VAL . 7.9 mtt180 63.26 33.34 14.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 110.301 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 67.4 15.22 65.59 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.492 1.12 . . . . 0.0 111.016 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.545 HG23 ' O ' ' A' ' 11' ' ' ARG . 1.3 t -121.42 160.47 22.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.506 0.768 . . . . 0.0 109.271 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.88 HD13 ' HB3' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -105.2 100.27 9.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.325 179.962 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -89.86 142.38 12.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 9.3 mtt180 -94.12 139.76 30.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.275 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.966 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 37.3 p90 -150.26 157.81 43.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 110.971 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.442 ' HB2' ' CZ ' ' A' ' 18' ' ' ARG . 0.3 OUTLIER -122.86 130.08 52.43 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 110.323 179.959 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.4 mtp180 -124.42 160.39 28.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 110.285 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 70.8 m -119.59 156.66 29.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 108.311 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.624 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 107.996 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.602 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 2.7 ttt180 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.311 -0.255 . . . . 0.0 110.311 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.627 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.7 OUTLIER -149.87 158.37 44.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 108.001 179.99 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.7 m -128.54 148.18 50.75 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 108.315 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 22.1 m -135.68 156.28 37.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 109.282 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.579 ' CD1' ' N ' ' A' ' 5' ' ' TYR . 0.3 OUTLIER -93.65 148.88 21.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 111.019 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.86 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.11 160.38 43.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 109.259 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.598 ' CZ ' ' CD ' ' A' ' 16' ' ' ARG . 5.0 m-85 -114.68 149.06 37.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 111.01 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.61 HG12 ' CD1' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -141.98 144.14 25.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 109.359 179.959 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 5.0 ttp85 -95.93 112.72 24.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 110.333 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -140.5 139.31 35.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 109.281 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.792 ' O ' HG23 ' A' ' 13' ' ' VAL . 1.3 mtp180 62.82 35.0 14.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 110.293 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.98 16.39 57.29 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.51 1.131 . . . . 0.0 110.974 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.792 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.6 t -129.43 161.48 38.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.515 0.773 . . . . 0.0 109.337 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.493 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -104.11 119.49 39.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.54 1.15 . . . . 0.0 109.33 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.1 t -116.6 142.76 28.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 109.283 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.598 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 2.8 mtm180 -99.57 148.84 23.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.113 . . . . 0.0 110.282 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.86 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 20.7 p90 -150.12 171.82 16.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 0.0 110.976 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.421 ' HB2' ' CZ ' ' A' ' 18' ' ' ARG . 1.6 mtm-85 -132.96 135.28 45.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 110.314 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.2 mtp180 -124.83 160.53 28.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 110.3 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 70.9 m -121.24 156.09 33.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 108.272 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.627 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 N-CA-C 107.991 -1.114 . . . . 0.0 107.991 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.597 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.64 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.9 OUTLIER -148.78 158.21 43.99 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 107.968 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 7.6 m -129.7 146.84 51.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 108.297 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 14.4 m -143.16 160.29 17.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.634 ' CE1' ' NH1' ' A' ' 18' ' ' ARG . 0.4 OUTLIER -90.07 158.77 17.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.539 1.149 . . . . 0.0 110.995 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.834 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -149.1 158.43 44.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.556 ' CE1' ' HD3' ' A' ' 16' ' ' ARG . 76.6 m-85 -110.31 139.97 44.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.976 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.454 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 1.9 p -138.92 134.07 41.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 36.3 mtp180 -92.14 111.09 22.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 110.282 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -140.82 138.52 34.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.11 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.821 ' O ' HG23 ' A' ' 13' ' ' VAL . 65.1 mtt180 62.64 36.28 13.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.32 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.28 15.18 50.81 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.503 1.127 . . . . 0.0 111.014 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.821 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.2 t -127.71 163.84 30.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.484 0.756 . . . . 0.0 109.296 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.496 HD13 ' HA ' ' A' ' 14' ' ' LEU . 0.0 OUTLIER -107.62 118.64 37.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.288 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.1 t -112.03 142.75 23.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.556 ' HD3' ' CE1' ' A' ' 7' ' ' TYR . 9.4 mtt180 -105.75 142.23 35.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.29 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.834 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 55.0 p90 -144.76 158.23 43.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.094 . . . . 0.0 111.035 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.634 ' NH1' ' CE1' ' A' ' 5' ' ' TYR . 28.6 mtp85 -113.49 131.95 55.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 110.323 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 14.8 mtp180 -123.26 160.94 25.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 110.29 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 95.5 m -121.12 156.21 32.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 108.305 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.64 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 108.036 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.627 ' CG ' ' CZ2' ' A' ' 21' ' ' TRP . 46.3 mtm180 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.289 -0.263 . . . . 0.0 110.289 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.578 ' CZ3' ' HB2' ' A' ' 21' ' ' TRP . 1.0 OUTLIER -150.64 160.0 44.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 108.013 -179.96 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 32.0 m -133.78 153.26 51.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.458 1.099 . . . . 0.0 108.257 -179.939 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 31.5 m -150.05 157.48 6.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 109.298 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.52 ' CE1' ' HD2' ' A' ' 18' ' ' ARG . 0.3 OUTLIER -97.06 152.48 18.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 111.038 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.787 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.05 158.1 43.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 16.3 m-85 -113.13 137.47 51.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 110.997 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.56 HG12 ' CD1' ' A' ' 17' ' ' TYR . 1.2 p -125.69 152.82 32.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 109.326 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 3.4 ttp180 -89.68 107.0 18.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 0.0 110.271 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -136.79 133.74 48.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 109.262 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.795 ' O ' HG23 ' A' ' 13' ' ' VAL . 25.9 mtt180 62.95 35.09 13.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 110.272 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.93 15.87 56.29 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.455 1.097 . . . . 0.0 110.96 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.795 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.7 t -129.41 162.55 36.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.486 0.757 . . . . 0.0 109.314 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.483 HD13 ' HA ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -100.47 115.1 29.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 109.316 -179.995 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.1 t -108.95 142.65 20.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.284 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -99.21 147.61 24.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 0.0 110.313 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.787 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 50.3 p90 -150.15 162.47 40.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 111.024 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.52 ' HD2' ' CE1' ' A' ' 5' ' ' TYR . 13.9 mtm180 -115.13 128.35 56.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 110.296 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 5.6 mtp85 -121.54 162.61 20.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 110.295 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 64.9 m -125.98 162.37 25.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 0.0 108.289 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.627 ' CZ2' ' CG ' ' A' ' 1' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 108.013 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.808 ' HB2' ' O ' ' A' ' 21' ' ' TRP . 7.7 ptm180 . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.286 -0.265 . . . . 0.0 110.286 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.563 ' CD1' HG12 ' A' ' 4' ' ' VAL . 11.0 p90 -150.74 172.17 16.02 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.984 -1.117 . . . . 0.0 107.984 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.441 ' C ' ' CG1' ' A' ' 4' ' ' VAL . 70.9 m -99.0 145.5 27.0 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.477 1.111 . . . . 0.0 108.275 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.66 HG22 ' CH2' ' A' ' 21' ' ' TRP . 1.3 m -151.61 154.54 8.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 0.0 109.328 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.462 ' CE1' ' NH1' ' A' ' 18' ' ' ARG . 2.9 m-85 -100.09 138.19 37.5 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 0.0 110.996 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.882 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.48 161.44 42.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 109.304 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 15.8 m-85 -115.81 159.75 21.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 111.032 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.509 HG12 ' CD2' ' A' ' 17' ' ' TYR . 0.4 OUTLIER -140.96 158.44 23.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.345 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.402 ' N ' ' CG2' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -96.16 109.34 21.81 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.135 . . . . 0.0 110.277 -179.994 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -134.51 131.34 54.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.818 ' O ' HG23 ' A' ' 13' ' ' VAL . 4.4 mmp_? 62.22 36.92 14.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 110.344 -179.95 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.28 15.87 52.5 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.505 1.128 . . . . 0.0 111.023 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.818 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.4 t -125.55 159.76 32.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.545 0.791 . . . . 0.0 109.268 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.45 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -98.2 112.47 24.43 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 0.0 109.323 179.982 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.4 t -106.95 146.49 13.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -98.14 145.96 26.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 110.284 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.882 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 32.9 p90 -149.32 171.83 15.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.487 1.117 . . . . 0.0 111.013 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.462 ' NH1' ' CE1' ' A' ' 5' ' ' TYR . 39.4 mtp85 -133.46 131.82 40.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 110.324 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.431 ' HG3' ' CE1' ' A' ' 17' ' ' TYR . 10.8 mtp180 -135.21 159.64 40.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 110.326 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' CYS . . . . . 0.423 ' HA ' ' O ' ' A' ' 2' ' ' TRP . 1.6 m -144.29 135.52 25.46 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.165 . . . . 0.0 108.278 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.808 ' O ' ' HB2' ' A' ' 1' ' ' ARG . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 108.018 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 78.9 m . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 108.304 -0.998 . . . . 0.0 108.304 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 5.8 m -150.05 150.97 13.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . 0.415 ' HA ' ' O ' ' A' ' 17' ' ' TYR . 1.9 m-85 -94.21 158.6 15.52 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.479 1.112 . . . . 0.0 110.997 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.724 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.12 160.01 43.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.324 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.457 ' CE1' ' HD3' ' A' ' 16' ' ' ARG . 14.2 m-85 -110.57 135.44 51.21 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 110.957 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.585 HG12 ' CE1' ' A' ' 17' ' ' TYR . 1.5 p -123.13 151.4 27.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 0.0 109.351 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 12.5 ttm180 -89.92 106.8 18.72 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 110.32 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -136.71 133.91 48.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.807 ' O ' HG23 ' A' ' 13' ' ' VAL . 0.6 OUTLIER 62.63 35.59 14.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.161 . . . . 0.0 110.317 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.68 15.86 54.82 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.509 1.13 . . . . 0.0 110.979 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.807 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.5 t -128.77 162.71 35.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.518 0.775 . . . . 0.0 109.295 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.475 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -101.85 115.21 30.03 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.286 -179.992 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -109.07 141.76 23.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.323 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.457 ' HD3' ' CE1' ' A' ' 7' ' ' TYR . 0.9 OUTLIER -99.75 146.7 26.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 110.262 -179.964 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.724 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 38.3 p90 -147.83 166.3 27.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 111.005 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 5.7 mtm-85 -106.43 138.27 42.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 110.308 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.4 mtp180 -125.9 160.79 29.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 110.281 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 18.3 m . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 108.321 179.981 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 80.0 m . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 108.326 -0.99 . . . . 0.0 108.326 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 22.9 m -150.31 156.3 6.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . 0.576 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.3 OUTLIER -94.02 140.56 29.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 111.02 179.982 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.872 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.14 157.49 43.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.302 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 19.3 m-85 -120.5 159.1 25.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 110.987 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.447 ' O ' HD13 ' A' ' 14' ' ' LEU . 0.2 OUTLIER -145.49 156.45 13.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.105 . . . . 0.0 109.286 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -93.28 109.26 20.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 110.321 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -135.75 132.91 51.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.835 ' O ' HG23 ' A' ' 13' ' ' VAL . 2.7 mtp85 62.18 36.65 14.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.147 . . . . 0.0 110.255 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 61.44 16.86 51.57 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.52 1.138 . . . . 0.0 110.956 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.835 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.9 t -128.68 159.77 40.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.487 0.757 . . . . 0.0 109.264 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.48 HD13 ' HA ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -98.2 113.91 25.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 0.0 109.302 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.1 t -104.88 143.18 16.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.125 . . . . 0.0 109.31 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -101.37 142.95 32.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.264 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.872 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 31.0 p90 -150.21 172.45 15.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 110.991 179.954 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 32.7 mtm-85 -136.48 129.02 30.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 110.315 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.422 ' HG3' ' CD1' ' A' ' 17' ' ' TYR . 11.4 mtp180 -131.9 160.58 35.29 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.494 1.121 . . . . 0.0 110.313 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 3.0 m . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 108.3 179.982 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 80.5 m . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 108.339 -0.986 . . . . 0.0 108.339 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 25.8 m -150.27 157.19 6.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 109.28 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . 0.438 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.4 OUTLIER -94.93 138.19 33.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 111.035 179.954 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.799 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.09 157.53 43.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 109.307 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 26.1 m-85 -116.71 157.95 24.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 111.024 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.453 ' O ' HD13 ' A' ' 14' ' ' LEU . 1.6 p -141.3 158.88 22.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.32 110.5 22.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 110.348 179.948 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -135.54 131.32 51.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 109.333 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.822 ' O ' HG23 ' A' ' 13' ' ' VAL . 0.1 OUTLIER 62.37 36.81 14.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.346 -179.956 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.48 15.11 52.05 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.531 1.144 . . . . 0.0 110.972 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.822 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.3 t -125.09 161.15 29.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.473 0.749 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.468 HD13 ' HA ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -98.93 113.96 26.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.456 1.098 . . . . 0.0 109.311 -179.98 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.4 t -105.47 144.68 14.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 109.285 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -99.63 142.02 31.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 110.313 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.799 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 30.1 p90 -150.14 172.7 14.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.444 1.09 . . . . 0.0 111.04 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . 0.464 ' HB2' ' CZ ' ' A' ' 18' ' ' ARG . 1.0 OUTLIER -136.3 130.43 32.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 110.316 179.962 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.424 ' HG3' ' CD1' ' A' ' 17' ' ' TYR . 10.5 mtp180 -134.03 160.36 37.97 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 0.0 110.305 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 2.7 m . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 108.314 -179.992 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 81.6 m . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 108.296 -1.001 . . . . 0.0 108.296 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 33.3 m -150.66 160.14 4.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 0.0 109.301 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . 0.523 ' CD2' ' HG2' ' A' ' 18' ' ' ARG . 4.2 m-85 -111.59 135.15 52.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 111.02 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.875 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.18 161.37 42.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.474 1.109 . . . . 0.0 109.333 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 17.0 m-85 -117.41 159.05 23.41 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 0.0 110.953 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.557 HG12 ' CD2' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -141.65 159.91 21.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.437 ' N ' ' CG2' ' A' ' 8' ' ' VAL . 12.1 ttp85 -96.54 108.38 20.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.304 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -132.67 131.33 59.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.821 ' O ' HG23 ' A' ' 13' ' ' VAL . 58.6 mtp180 61.88 37.21 15.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.28 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 61.84 17.17 54.04 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.554 1.159 . . . . 0.0 111.016 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.821 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.6 t -127.11 159.31 37.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.467 0.745 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.448 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -97.03 112.84 24.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.148 . . . . 0.0 109.316 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.3 t -106.8 146.51 13.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -99.54 145.16 27.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.439 1.087 . . . . 0.0 110.288 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.875 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 33.3 p90 -150.05 156.23 41.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 111.0 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . 0.523 ' HG2' ' CD2' ' A' ' 5' ' ' TYR . 8.3 mtp180 -128.33 126.91 41.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 0.0 110.315 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 10.8 mtp180 -138.04 159.36 42.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 110.321 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.5 m . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.14 . . . . 0.0 108.32 179.987 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.4 m . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 108.282 -1.007 . . . . 0.0 108.282 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 12.0 m -139.56 151.52 22.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . 0.612 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -97.84 139.89 33.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 111.002 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.606 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.06 159.1 44.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 9.9 m-85 -103.65 149.38 25.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 111.0 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.631 HG12 ' CD2' ' A' ' 17' ' ' TYR . 2.7 p -139.71 161.04 27.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 109.341 179.923 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.424 ' N ' HG22 ' A' ' 8' ' ' VAL . 2.1 ttp85 -91.94 106.71 18.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 110.298 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -129.53 128.95 66.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.572 1.17 . . . . 0.0 109.332 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.777 ' O ' HG23 ' A' ' 13' ' ' VAL . 56.6 mtt85 62.3 36.25 14.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.296 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.46 16.48 58.52 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.54 1.15 . . . . 0.0 111.025 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.777 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.3 t -126.8 161.63 33.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.434 0.726 . . . . 0.0 109.331 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.462 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -99.92 113.58 26.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 109.288 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.7 t -118.75 147.92 21.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 109.296 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -95.92 148.44 22.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 110.311 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.631 ' CD2' HG12 ' A' ' 8' ' ' VAL . 51.1 p90 -150.06 168.97 22.34 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 110.983 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . 0.546 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 6.3 mtp180 -128.67 132.37 48.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.137 . . . . 0.0 110.334 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.2 mtp180 -126.37 160.64 29.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 110.288 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 75.3 m . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 108.334 179.991 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.0 m . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 108.307 -0.997 . . . . 0.0 108.307 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.2 m -138.69 152.07 24.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . 0.616 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -97.71 139.99 32.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 111.037 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.606 ' O ' ' CD1' ' A' ' 17' ' ' TYR . . . -150.09 158.7 44.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.342 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 9.8 m-85 -103.67 148.39 26.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 0.0 111.034 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.63 HG12 ' CD1' ' A' ' 17' ' ' TYR . 2.7 p -138.56 160.58 31.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.416 ' N ' HG22 ' A' ' 8' ' ' VAL . 11.3 ttm180 -92.0 106.86 18.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 110.349 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -129.77 128.87 65.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 0.0 109.284 -179.941 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.773 ' O ' HG23 ' A' ' 13' ' ' VAL . 0.0 OUTLIER 62.36 36.23 14.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 110.3 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.58 16.22 58.44 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.478 1.111 . . . . 0.0 111.001 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.773 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.3 t -126.38 161.51 32.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.466 0.745 . . . . 0.0 109.304 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.463 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -100.18 113.74 26.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 0.0 109.278 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.6 t -118.7 147.63 22.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 109.309 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -95.79 148.52 22.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.161 . . . . 0.0 110.326 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.63 ' CD1' HG12 ' A' ' 8' ' ' VAL . 51.6 p90 -150.07 168.91 22.54 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 110.989 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . 0.529 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 17.1 mtp180 -128.36 132.04 48.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.296 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.3 mtp180 -126.08 160.6 29.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 110.304 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 72.3 m . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 108.328 179.987 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 5.7 m . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 108.299 -1.0 . . . . 0.0 108.299 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.0 m -137.75 151.89 26.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.14 . . . . 0.0 109.287 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . 0.61 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -98.55 139.09 34.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 111.038 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.608 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.08 159.13 44.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.587 ' CE1' ' NE ' ' A' ' 16' ' ' ARG . 9.8 m-85 -103.48 149.3 24.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 111.02 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.635 HG12 ' CD2' ' A' ' 17' ' ' TYR . 2.7 p -139.07 160.88 29.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.321 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.421 ' N ' HG22 ' A' ' 8' ' ' VAL . 5.7 ttp180 -91.97 106.7 18.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.322 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -129.59 128.77 66.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.309 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.773 ' O ' HG23 ' A' ' 13' ' ' VAL . 7.0 mtt180 62.38 36.19 14.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.311 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.55 16.37 58.57 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.474 1.109 . . . . 0.0 111.014 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.773 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.3 t -126.59 161.61 32.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.502 0.766 . . . . 0.0 109.283 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.463 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -99.88 113.46 26.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.317 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.7 t -118.45 147.42 21.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 109.283 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.587 ' NE ' ' CE1' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -95.23 148.06 22.81 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 110.287 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.635 ' CD2' HG12 ' A' ' 8' ' ' VAL . 50.2 p90 -150.05 169.24 21.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.13 . . . . 0.0 110.953 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . 0.434 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 40.8 mtp180 -129.63 132.62 46.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.351 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.2 mtp180 -126.35 160.57 30.03 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.116 . . . . 0.0 110.299 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 73.2 m . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.541 1.151 . . . . 0.0 108.322 179.99 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 7.8 m . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 19.7 m -137.95 155.19 29.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.105 . . . . 0.0 109.267 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . 0.618 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -95.04 143.76 26.25 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 111.029 179.963 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.822 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.06 159.48 44.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 -179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 11.1 m-85 -120.58 148.82 43.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.98 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.561 HG12 ' CD2' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -133.23 154.85 40.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.0 109.293 179.981 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 2.9 ttp180 -90.0 107.16 18.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 0.0 110.336 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -136.25 133.27 49.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 109.263 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.806 ' O ' HG23 ' A' ' 13' ' ' VAL . 8.6 mtp180 62.45 35.78 14.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.06 16.5 53.07 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.49 1.119 . . . . 0.0 111.006 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.806 HG23 ' O ' ' A' ' 11' ' ' ARG . 3.2 t -129.75 160.55 40.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.392 0.701 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.48 HD13 ' HA ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -98.41 113.59 25.63 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.316 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.3 t -102.22 143.93 14.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 0.0 109.284 -179.935 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -100.54 141.61 33.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 110.28 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.822 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 48.1 p90 -150.14 171.1 17.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 111.034 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 18.6 mtp180 -133.94 135.98 43.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 110.296 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.5 mtp180 -125.92 160.61 29.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 110.284 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 83.6 m . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 108.288 -179.977 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.5 m . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 108.302 -0.999 . . . . 0.0 108.302 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.0 m -139.36 152.0 23.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . 0.622 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -97.83 140.06 32.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 111.013 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.606 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.03 158.74 44.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 109.328 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 10.2 m-85 -103.72 148.43 26.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.989 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.56 HG12 ' CD2' ' A' ' 17' ' ' TYR . 3.0 p -137.5 159.22 35.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.146 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 9.2 ttp180 -91.87 107.48 19.24 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.123 . . . . 0.0 110.318 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 1.1 mm -131.22 129.01 62.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 109.293 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.777 ' O ' HG23 ' A' ' 13' ' ' VAL . 1.4 mtt-85 62.51 36.42 13.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 110.3 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.45 15.48 57.14 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.493 1.121 . . . . 0.0 110.978 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.777 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.2 t -125.44 161.67 29.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.473 0.749 . . . . 0.0 109.278 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.462 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -101.16 113.6 26.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.25 -179.946 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.5 t -117.39 147.54 20.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.328 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -96.05 148.24 22.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 110.279 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.606 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 51.3 p90 -150.07 168.44 23.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 111.012 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . 0.526 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 3.1 mtp180 -127.89 132.16 49.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 110.304 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.0 mtp180 -126.21 160.63 29.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.474 1.109 . . . . 0.0 110.324 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 74.1 m . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.443 1.089 . . . . 0.0 108.305 -179.997 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 52.9 m . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 108.291 -1.003 . . . . 0.0 108.291 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 10.6 m -145.75 150.84 15.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.9 m-85 -98.15 148.1 23.91 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.951 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.793 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.1 158.85 44.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.316 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.424 ' HB3' ' CD1' ' A' ' 14' ' ' LEU . 20.2 m-85 -118.86 146.19 45.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.988 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.604 HG12 ' CE1' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -128.91 153.29 38.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 11.3 ttm-85 -90.93 107.91 19.51 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.541 1.151 . . . . 0.0 110.281 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -138.6 134.45 43.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.125 . . . . 0.0 109.276 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.809 ' O ' HG23 ' A' ' 13' ' ' VAL . 0.2 OUTLIER 62.75 35.49 13.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.434 1.084 . . . . 0.0 110.263 179.953 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.18 15.88 51.96 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.52 1.137 . . . . 0.0 110.995 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.809 HG23 ' O ' ' A' ' 11' ' ' ARG . 3.0 t -129.38 160.92 39.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.478 0.752 . . . . 0.0 109.301 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.474 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -98.67 113.73 25.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.156 . . . . 0.0 109.329 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.406 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.1 t -99.84 143.02 14.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 109.295 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.401 ' CZ ' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -101.85 141.2 35.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.442 1.088 . . . . 0.0 110.301 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.793 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 52.5 p90 -150.16 156.56 41.84 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.093 . . . . 0.0 110.984 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 10.2 mtm-85 -114.8 139.34 49.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 0.0 110.281 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.2 mtp180 -124.88 160.81 27.97 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.452 1.095 . . . . 0.0 110.313 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 60.2 m . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.471 1.107 . . . . 0.0 108.285 -179.967 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.9 m . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 108.302 -0.999 . . . . 0.0 108.302 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.3 m -139.3 152.15 23.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 109.343 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . 0.569 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.3 OUTLIER -98.33 140.05 33.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 111.019 179.978 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.603 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.05 158.99 44.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 1.1 . . . . 0.0 109.34 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 10.3 m-85 -103.16 148.43 25.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 111.023 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.602 HG12 ' CD2' ' A' ' 17' ' ' TYR . 3.0 p -138.91 159.97 29.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.283 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.406 ' N ' HG22 ' A' ' 8' ' ' VAL . 3.8 ttp180 -92.22 107.22 19.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 0.0 110.283 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -129.99 128.78 65.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.299 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.763 ' O ' HG23 ' A' ' 13' ' ' VAL . 7.4 mtm180 62.56 36.05 14.07 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.105 . . . . 0.0 110.305 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.94 15.85 58.72 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.543 1.152 . . . . 0.0 110.979 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.763 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.2 t -125.89 161.6 30.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.486 0.756 . . . . 0.0 109.275 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.464 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -100.82 114.17 27.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.108 . . . . 0.0 109.312 179.983 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.7 t -120.01 147.78 23.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -94.64 148.99 21.69 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.502 1.126 . . . . 0.0 110.318 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.603 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 50.6 p90 -150.01 166.31 30.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 110.982 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . 0.559 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 4.9 mtp180 -126.01 131.82 52.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 110.303 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.8 mtp180 -126.21 160.57 29.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.533 1.146 . . . . 0.0 110.288 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 73.7 m . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 108.272 -179.983 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 5.4 m . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 108.296 -1.001 . . . . 0.0 108.296 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.9 m -139.07 152.67 24.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.327 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . 0.608 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -92.95 147.14 23.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 0.0 110.985 -179.992 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.93 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.12 159.56 44.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.287 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 32.1 m-85 -102.91 148.0 26.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 111.003 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.519 HG12 ' HD2' ' A' ' 17' ' ' TYR . 2.6 p -141.82 155.26 19.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.32 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 14.8 ttp85 -95.71 111.49 23.43 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.112 . . . . 0.0 110.317 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -136.18 131.87 49.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.241 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.797 ' O ' HG23 ' A' ' 13' ' ' VAL . 3.1 mmm180 62.8 36.18 13.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.08 14.66 54.18 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.515 1.135 . . . . 0.0 110.989 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.797 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.2 t -125.04 162.21 27.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.532 0.783 . . . . 0.0 109.29 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.47 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -101.26 116.37 32.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.303 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 2.8 t -119.43 150.03 21.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 109.294 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 13.0 mtt180 -98.36 152.15 19.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.275 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.93 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 50.4 p90 -149.99 171.2 17.21 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 111.021 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . 0.562 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 5.3 mtp180 -131.97 130.91 42.08 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.502 1.126 . . . . 0.0 110.318 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.6 mtp180 -124.67 160.59 28.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 110.273 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 71.1 m . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 0.0 108.333 179.959 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 46.6 m . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 108.248 -1.019 . . . . 0.0 108.248 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 10.4 m -146.11 151.01 14.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . 0.569 ' CD1' ' HG2' ' A' ' 18' ' ' ARG . 0.4 OUTLIER -97.05 151.64 19.54 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 111.014 179.972 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.838 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.09 159.74 44.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 14.2 m-85 -109.49 137.8 46.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 0.0 110.968 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.46 ' O ' HD13 ' A' ' 14' ' ' LEU . 2.4 p -125.33 152.84 32.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.135 . . . . 0.0 109.243 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 11.3 ttp180 -89.75 106.99 18.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 110.27 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -136.32 133.4 49.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.503 1.127 . . . . 0.0 109.307 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.807 ' O ' HG23 ' A' ' 13' ' ' VAL . 5.1 mmm180 62.84 35.43 13.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 110.254 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.9 15.71 55.89 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.492 1.12 . . . . 0.0 110.996 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.807 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.5 t -128.74 163.27 33.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.435 0.726 . . . . 0.0 109.238 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.493 HD13 ' HA ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -101.6 115.05 29.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.436 1.085 . . . . 0.0 109.296 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.1 t -111.12 143.37 21.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.493 1.12 . . . . 0.0 109.333 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -96.81 145.97 25.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.322 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.838 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 52.8 p90 -146.63 159.55 43.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.11 . . . . 0.0 111.02 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . 0.569 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 23.6 mtp85 -111.62 134.11 53.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.515 1.134 . . . . 0.0 110.351 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.1 mtp180 -123.98 160.69 27.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.581 1.176 . . . . 0.0 110.245 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 63.5 m . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.45 1.094 . . . . 0.0 108.322 179.97 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 64.0 m . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 19.5 m -150.15 155.17 8.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.556 1.16 . . . . 0.0 109.308 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . 0.452 ' CD1' ' N ' ' A' ' 5' ' ' TYR . 0.5 OUTLIER -89.67 140.61 29.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 110.995 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.597 ' O ' ' CD1' ' A' ' 17' ' ' TYR . . . -150.41 162.66 40.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.345 179.935 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 26.6 m-85 -115.21 155.46 27.16 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.99 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.605 HG12 ' CD1' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -140.62 155.8 22.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 109.319 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 7.7 ttp85 -96.79 109.08 21.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.12 . . . . 0.0 110.327 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -134.49 134.0 54.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.82 ' O ' HG23 ' A' ' 13' ' ' VAL . 0.0 OUTLIER 61.9 36.65 15.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.3 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 61.87 17.76 55.45 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.488 1.117 . . . . 0.0 110.981 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.82 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.8 t -128.72 159.78 40.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.452 0.736 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.466 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -98.59 114.7 27.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 109.284 179.995 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.1 t -112.22 142.29 25.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 109.325 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -98.3 142.42 29.98 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 110.32 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.605 ' CD1' HG12 ' A' ' 8' ' ' VAL . 3.8 p90 -150.03 167.2 27.42 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 0.0 111.009 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 19.4 mtp85 -105.19 137.91 42.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.551 1.157 . . . . 0.0 110.313 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.466 ' CG ' ' CE2' ' A' ' 17' ' ' TYR . 5.2 mtp85 -117.43 161.57 19.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 110.267 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 81.0 m . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.125 . . . . 0.0 108.278 -179.959 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 40.1 m . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 108.308 -0.997 . . . . 0.0 108.308 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 10.6 m -149.55 150.85 13.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.283 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . 0.55 ' CE1' ' HD2' ' A' ' 18' ' ' ARG . 1.6 m-85 -98.9 149.17 23.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 111.018 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.856 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.11 160.15 43.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.314 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 16.7 m-85 -110.61 145.91 37.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 110.999 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.445 HG12 ' CD1' ' A' ' 17' ' ' TYR . 1.7 p -132.72 144.05 37.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.601 HH21 ' HA2' ' A' ' 12' ' ' GLY . 20.2 mtp180 -89.79 111.25 22.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.301 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -139.6 135.04 39.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.311 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.788 ' O ' HG23 ' A' ' 13' ' ' VAL . 10.4 mtt-85 62.84 35.72 13.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.294 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . 0.601 ' HA2' HH21 ' A' ' 9' ' ' ARG . . . 63.06 14.54 53.57 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.48 1.113 . . . . 0.0 111.047 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.788 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.0 t -125.15 161.55 29.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.49 0.759 . . . . 0.0 109.33 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.438 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -107.05 116.0 31.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.1 t -115.01 143.0 25.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.293 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -95.76 151.23 19.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.265 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.856 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 54.9 p90 -150.05 156.8 42.34 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 0.0 111.003 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . 0.55 ' HD2' ' CE1' ' A' ' 5' ' ' TYR . 18.7 mtm180 -112.83 134.79 54.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.286 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.9 mtp180 -124.85 160.77 28.01 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.115 . . . . 0.0 110.346 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 61.6 m . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.447 1.092 . . . . 0.0 108.311 -179.975 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 4.8 m . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 108.288 -1.004 . . . . 0.0 108.288 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 12.7 m -142.2 153.62 18.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . 0.573 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.3 OUTLIER -94.89 147.85 22.93 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.132 . . . . 0.0 110.955 -179.969 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.966 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.16 162.92 39.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.273 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.88 ' HB3' HD13 ' A' ' 14' ' ' LEU . 53.0 m-85 -100.36 145.37 28.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 111.031 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.487 HG22 HG13 ' A' ' 10' ' ' ILE . 2.5 p -126.46 113.7 34.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.34 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.433 ' HA ' HD22 ' A' ' 14' ' ' LEU . 3.5 ttm180 -69.39 95.68 0.82 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 110.335 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.487 HG13 HG22 ' A' ' 8' ' ' VAL . 0.8 OUTLIER -127.51 129.32 70.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 -179.976 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.545 ' O ' HG23 ' A' ' 13' ' ' VAL . 7.9 mtt180 63.26 33.34 14.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 110.301 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 67.4 15.22 65.59 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.492 1.12 . . . . 0.0 111.016 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.545 HG23 ' O ' ' A' ' 11' ' ' ARG . 1.3 t -121.42 160.47 22.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.506 0.768 . . . . 0.0 109.271 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.88 HD13 ' HB3' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -105.2 100.27 9.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.325 179.962 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -89.86 142.38 12.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 9.3 mtt180 -94.12 139.76 30.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.275 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.966 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 37.3 p90 -150.26 157.81 43.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 110.971 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . 0.442 ' HB2' ' CZ ' ' A' ' 18' ' ' ARG . 0.3 OUTLIER -122.86 130.08 52.43 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 110.323 179.959 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.4 mtp180 -124.42 160.39 28.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 110.285 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 70.8 m . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 108.311 179.956 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.7 m . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 108.315 -0.994 . . . . 0.0 108.315 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 22.1 m -135.68 156.28 37.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 109.282 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . 0.579 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.3 OUTLIER -93.65 148.88 21.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 111.019 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.86 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.11 160.38 43.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 109.259 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.598 ' CZ ' ' CD ' ' A' ' 16' ' ' ARG . 5.0 m-85 -114.68 149.06 37.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 111.01 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.61 HG12 ' CD1' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -141.98 144.14 25.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 109.359 179.959 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 5.0 ttp85 -95.93 112.72 24.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 110.333 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -140.5 139.31 35.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 109.281 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.792 ' O ' HG23 ' A' ' 13' ' ' VAL . 1.3 mtp180 62.82 35.0 14.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 110.293 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.98 16.39 57.29 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.51 1.131 . . . . 0.0 110.974 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.792 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.6 t -129.43 161.48 38.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.515 0.773 . . . . 0.0 109.337 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.493 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -104.11 119.49 39.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.54 1.15 . . . . 0.0 109.33 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.1 t -116.6 142.76 28.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 109.283 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.598 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 2.8 mtm180 -99.57 148.84 23.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.113 . . . . 0.0 110.282 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.86 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 20.7 p90 -150.12 171.82 16.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 0.0 110.976 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . 0.421 ' HB2' ' CZ ' ' A' ' 18' ' ' ARG . 1.6 mtm-85 -132.96 135.28 45.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 110.314 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.2 mtp180 -124.83 160.53 28.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 110.3 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 70.9 m . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 108.272 -179.965 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 7.6 m . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 14.4 m -143.16 160.29 17.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . 0.634 ' CE1' ' NH1' ' A' ' 18' ' ' ARG . 0.4 OUTLIER -90.07 158.77 17.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.539 1.149 . . . . 0.0 110.995 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.834 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -149.1 158.43 44.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.556 ' CE1' ' HD3' ' A' ' 16' ' ' ARG . 76.6 m-85 -110.31 139.97 44.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.976 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.454 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 1.9 p -138.92 134.07 41.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 36.3 mtp180 -92.14 111.09 22.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 110.282 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -140.82 138.52 34.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.11 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.821 ' O ' HG23 ' A' ' 13' ' ' VAL . 65.1 mtt180 62.64 36.28 13.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.32 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.28 15.18 50.81 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.503 1.127 . . . . 0.0 111.014 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.821 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.2 t -127.71 163.84 30.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.484 0.756 . . . . 0.0 109.296 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.496 HD13 ' HA ' ' A' ' 14' ' ' LEU . 0.0 OUTLIER -107.62 118.64 37.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.288 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.1 t -112.03 142.75 23.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.556 ' HD3' ' CE1' ' A' ' 7' ' ' TYR . 9.4 mtt180 -105.75 142.23 35.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.29 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.834 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 55.0 p90 -144.76 158.23 43.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.094 . . . . 0.0 111.035 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . 0.634 ' NH1' ' CE1' ' A' ' 5' ' ' TYR . 28.6 mtp85 -113.49 131.95 55.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 110.323 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 14.8 mtp180 -123.26 160.94 25.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 110.29 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 95.5 m . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 108.305 179.996 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 32.0 m . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 108.257 -1.016 . . . . 0.0 108.257 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 31.5 m -150.05 157.48 6.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 109.298 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . 0.52 ' CE1' ' HD2' ' A' ' 18' ' ' ARG . 0.3 OUTLIER -97.06 152.48 18.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 111.038 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.787 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.05 158.1 43.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 16.3 m-85 -113.13 137.47 51.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 110.997 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.56 HG12 ' CD1' ' A' ' 17' ' ' TYR . 1.2 p -125.69 152.82 32.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 109.326 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 3.4 ttp180 -89.68 107.0 18.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 0.0 110.271 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -136.79 133.74 48.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 109.262 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.795 ' O ' HG23 ' A' ' 13' ' ' VAL . 25.9 mtt180 62.95 35.09 13.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 110.272 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.93 15.87 56.29 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.455 1.097 . . . . 0.0 110.96 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.795 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.7 t -129.41 162.55 36.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.486 0.757 . . . . 0.0 109.314 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.483 HD13 ' HA ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -100.47 115.1 29.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 109.316 -179.995 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.1 t -108.95 142.65 20.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.284 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -99.21 147.61 24.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 0.0 110.313 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.787 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 50.3 p90 -150.15 162.47 40.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 111.024 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . 0.52 ' HD2' ' CE1' ' A' ' 5' ' ' TYR . 13.9 mtm180 -115.13 128.35 56.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 110.296 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 5.6 mtp85 -121.54 162.61 20.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 110.295 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 64.9 m . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 0.0 108.289 -179.975 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.441 ' C ' ' CG1' ' A' ' 4' ' ' VAL . 70.9 m . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 108.275 -1.009 . . . . 0.0 108.275 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.441 ' CG1' ' C ' ' A' ' 3' ' ' CYS . 1.3 m -151.61 154.54 8.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 0.0 109.328 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . 0.462 ' CE1' ' NH1' ' A' ' 18' ' ' ARG . 2.9 m-85 -100.09 138.19 37.5 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 0.0 110.996 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.882 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.48 161.44 42.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 109.304 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 15.8 m-85 -115.81 159.75 21.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 111.032 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.509 HG12 ' CD2' ' A' ' 17' ' ' TYR . 0.4 OUTLIER -140.96 158.44 23.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.345 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.402 ' N ' ' CG2' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -96.16 109.34 21.81 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.135 . . . . 0.0 110.277 -179.994 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -134.51 131.34 54.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.818 ' O ' HG23 ' A' ' 13' ' ' VAL . 4.4 mmp_? 62.22 36.92 14.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 110.344 -179.95 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.28 15.87 52.5 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.505 1.128 . . . . 0.0 111.023 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.818 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.4 t -125.55 159.76 32.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.545 0.791 . . . . 0.0 109.268 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.45 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -98.2 112.47 24.43 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 0.0 109.323 179.982 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.4 t -106.95 146.49 13.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -98.14 145.96 26.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 110.284 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.882 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 32.9 p90 -149.32 171.83 15.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.487 1.117 . . . . 0.0 111.013 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . 0.462 ' NH1' ' CE1' ' A' ' 5' ' ' TYR . 39.4 mtp85 -133.46 131.82 40.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 110.324 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.431 ' HG3' ' CE1' ' A' ' 17' ' ' TYR . 10.8 mtp180 -135.21 159.64 40.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 110.326 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.6 m . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.165 . . . . 0.0 108.278 179.989 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.581 ' HA ' ' CZ3' ' A' ' 21' ' ' TRP . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.29 -0.263 . . . . 0.0 110.29 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.574 ' CZ3' ' HB2' ' A' ' 21' ' ' TRP . 0.8 OUTLIER -150.69 161.7 42.11 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 108.016 179.956 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 78.9 m -137.42 145.84 43.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 108.304 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.418 HG13 ' CD1' ' A' ' 2' ' ' TRP . 5.8 m -150.05 150.97 13.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.415 ' HA ' ' O ' ' A' ' 17' ' ' TYR . 1.9 m-85 -94.21 158.6 15.52 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.479 1.112 . . . . 0.0 110.997 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.724 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.12 160.01 43.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.324 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.457 ' CE1' ' HD3' ' A' ' 16' ' ' ARG . 14.2 m-85 -110.57 135.44 51.21 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 110.957 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.585 HG12 ' CE1' ' A' ' 17' ' ' TYR . 1.5 p -123.13 151.4 27.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 0.0 109.351 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 12.5 ttm180 -89.92 106.8 18.72 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 110.32 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -136.71 133.91 48.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.807 ' O ' HG23 ' A' ' 13' ' ' VAL . 0.6 OUTLIER 62.63 35.59 14.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.161 . . . . 0.0 110.317 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.68 15.86 54.82 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.509 1.13 . . . . 0.0 110.979 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.807 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.5 t -128.77 162.71 35.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.518 0.775 . . . . 0.0 109.295 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.475 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -101.85 115.21 30.03 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.286 -179.992 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -109.07 141.76 23.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.323 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.457 ' HD3' ' CE1' ' A' ' 7' ' ' TYR . 0.9 OUTLIER -99.75 146.7 26.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 110.262 -179.964 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.724 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 38.3 p90 -147.83 166.3 27.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 111.005 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 5.7 mtm-85 -106.43 138.27 42.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 110.308 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.4 mtp180 -125.9 160.79 29.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 110.281 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 18.3 m -136.19 161.69 35.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 108.321 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.581 ' CZ3' ' HA ' ' A' ' 1' ' ' ARG . 1.2 p90 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 108.005 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 1.11 ' CG ' ' OXT' ' A' ' 21' ' ' TRP . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 110.261 -0.274 . . . . 0.0 110.261 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.595 ' CH2' ' CZ2' ' A' ' 21' ' ' TRP . 34.5 p90 -150.24 177.1 10.25 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.593 1.183 . . . . 0.0 108.008 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 80.0 m -89.56 141.6 28.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 108.326 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.487 ' CG1' ' NE1' ' A' ' 2' ' ' TRP . 22.9 m -150.31 156.3 6.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.576 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.3 OUTLIER -94.02 140.56 29.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 111.02 179.982 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.872 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.14 157.49 43.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.302 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 19.3 m-85 -120.5 159.1 25.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 110.987 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.447 ' O ' HD13 ' A' ' 14' ' ' LEU . 0.2 OUTLIER -145.49 156.45 13.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.105 . . . . 0.0 109.286 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -93.28 109.26 20.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 110.321 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -135.75 132.91 51.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.835 ' O ' HG23 ' A' ' 13' ' ' VAL . 2.7 mtp85 62.18 36.65 14.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.147 . . . . 0.0 110.255 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 61.44 16.86 51.57 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.52 1.138 . . . . 0.0 110.956 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.835 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.9 t -128.68 159.77 40.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.487 0.757 . . . . 0.0 109.264 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.48 HD13 ' HA ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -98.2 113.91 25.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 0.0 109.302 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.1 t -104.88 143.18 16.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.125 . . . . 0.0 109.31 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -101.37 142.95 32.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.264 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.872 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 31.0 p90 -150.21 172.45 15.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 110.991 179.954 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 32.7 mtm-85 -136.48 129.02 30.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 110.315 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.422 ' HG3' ' CE1' ' A' ' 17' ' ' TYR . 11.4 mtp180 -131.9 160.58 35.29 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.494 1.121 . . . . 0.0 110.313 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . 0.403 ' HA ' ' O ' ' A' ' 2' ' ' TRP . 3.0 m -127.5 130.28 48.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 108.3 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 1.11 ' OXT' ' CG ' ' A' ' 1' ' ' ARG . 1.0 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 107.988 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 1.23 ' NE ' ' OXT' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.284 -0.265 . . . . 0.0 110.284 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.617 ' CH2' ' CZ2' ' A' ' 21' ' ' TRP . 30.0 p90 -150.5 177.35 10.09 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 80.5 m -89.69 143.53 26.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.564 1.165 . . . . 0.0 108.339 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.492 HG21 ' HZ3' ' A' ' 21' ' ' TRP . 25.8 m -150.27 157.19 6.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 109.28 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.438 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.4 OUTLIER -94.93 138.19 33.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 111.035 179.954 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.799 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.09 157.53 43.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 109.307 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 26.1 m-85 -116.71 157.95 24.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 111.024 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.453 ' O ' HD13 ' A' ' 14' ' ' LEU . 1.6 p -141.3 158.88 22.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.32 110.5 22.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 110.348 179.948 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -135.54 131.32 51.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 109.333 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.822 ' O ' HG23 ' A' ' 13' ' ' VAL . 0.1 OUTLIER 62.37 36.81 14.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.346 -179.956 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.48 15.11 52.05 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.531 1.144 . . . . 0.0 110.972 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.822 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.3 t -125.09 161.15 29.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.473 0.749 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.468 HD13 ' HA ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -98.93 113.96 26.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.456 1.098 . . . . 0.0 109.311 -179.98 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.4 t -105.47 144.68 14.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 109.285 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -99.63 142.02 31.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 110.313 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.799 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 30.1 p90 -150.14 172.7 14.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.444 1.09 . . . . 0.0 111.04 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.464 ' CZ ' ' HB2' ' A' ' 18' ' ' ARG . 1.0 OUTLIER -136.3 130.43 32.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 110.316 179.962 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.424 ' HG3' ' CE1' ' A' ' 17' ' ' TYR . 10.5 mtp180 -134.03 160.36 37.97 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 0.0 110.305 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . 0.409 ' HA ' ' O ' ' A' ' 2' ' ' TRP . 2.7 m -126.83 131.02 51.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 108.314 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 1.23 ' OXT' ' NE ' ' A' ' 1' ' ' ARG . 0.9 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.54 1.15 . . . . 0.0 108.011 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.932 ' HB3' ' O ' ' A' ' 21' ' ' TRP . 8.1 mpt_? . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.811 ' CZ2' ' CZ2' ' A' ' 21' ' ' TRP . 11.5 p90 -150.09 170.29 19.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 107.988 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 81.6 m -89.9 150.64 22.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.546 1.154 . . . . 0.0 108.296 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.63 HG21 ' HZ3' ' A' ' 21' ' ' TRP . 33.3 m -150.66 160.14 4.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 0.0 109.301 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.523 ' CD2' ' HG2' ' A' ' 18' ' ' ARG . 4.2 m-85 -111.59 135.15 52.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 111.02 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.875 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.18 161.37 42.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.474 1.109 . . . . 0.0 109.333 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 17.0 m-85 -117.41 159.05 23.41 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 0.0 110.953 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.557 HG12 ' CD2' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -141.65 159.91 21.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.437 ' N ' ' CG2' ' A' ' 8' ' ' VAL . 12.1 ttp85 -96.54 108.38 20.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.304 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -132.67 131.33 59.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.821 ' O ' HG23 ' A' ' 13' ' ' VAL . 58.6 mtp180 61.88 37.21 15.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.28 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 61.84 17.17 54.04 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.554 1.159 . . . . 0.0 111.016 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.821 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.6 t -127.11 159.31 37.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.467 0.745 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.448 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -97.03 112.84 24.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.148 . . . . 0.0 109.316 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.3 t -106.8 146.51 13.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -99.54 145.16 27.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.439 1.087 . . . . 0.0 110.288 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.875 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 33.3 p90 -150.05 156.23 41.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 111.0 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.523 ' HG2' ' CD2' ' A' ' 5' ' ' TYR . 8.3 mtp180 -128.33 126.91 41.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 0.0 110.315 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 10.8 mtp180 -138.04 159.36 42.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 110.321 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . 0.417 ' HA ' ' O ' ' A' ' 2' ' ' TRP . 1.5 m -123.68 131.64 53.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.14 . . . . 0.0 108.32 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.932 ' O ' ' HB3' ' A' ' 1' ' ' ARG . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 108.019 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.602 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.628 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.6 OUTLIER -150.08 158.88 44.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 107.992 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.4 m -128.02 150.6 49.85 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 108.282 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 12.0 m -139.56 151.52 22.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.612 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -97.84 139.89 33.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 111.002 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.606 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.06 159.1 44.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 9.9 m-85 -103.65 149.38 25.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 111.0 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.631 HG12 ' CD2' ' A' ' 17' ' ' TYR . 2.7 p -139.71 161.04 27.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 109.341 179.923 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.424 ' N ' HG22 ' A' ' 8' ' ' VAL . 2.1 ttp85 -91.94 106.71 18.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 110.298 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -129.53 128.95 66.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.572 1.17 . . . . 0.0 109.332 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.777 ' O ' HG23 ' A' ' 13' ' ' VAL . 56.6 mtt85 62.3 36.25 14.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.296 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.46 16.48 58.52 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.54 1.15 . . . . 0.0 111.025 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.777 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.3 t -126.8 161.63 33.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.434 0.726 . . . . 0.0 109.331 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.462 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -99.92 113.58 26.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 109.288 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.7 t -118.75 147.92 21.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 109.296 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -95.92 148.44 22.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 110.311 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.631 ' CD2' HG12 ' A' ' 8' ' ' VAL . 51.1 p90 -150.06 168.97 22.34 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 110.983 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.546 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 6.3 mtp180 -128.67 132.37 48.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.137 . . . . 0.0 110.334 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.2 mtp180 -126.37 160.64 29.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 110.288 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 75.3 m -120.16 156.53 30.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 108.334 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.628 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.469 1.106 . . . . 0.0 108.028 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.601 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.624 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.6 OUTLIER -149.97 158.81 44.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 108.006 -180.0 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.0 m -128.13 149.76 50.28 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 108.307 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.2 m -138.69 152.07 24.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.616 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -97.71 139.99 32.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 111.037 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.606 ' O ' ' CD1' ' A' ' 17' ' ' TYR . . . -150.09 158.7 44.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.342 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 9.8 m-85 -103.67 148.39 26.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 0.0 111.034 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.63 HG12 ' CD1' ' A' ' 17' ' ' TYR . 2.7 p -138.56 160.58 31.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.416 ' N ' HG22 ' A' ' 8' ' ' VAL . 11.3 ttm180 -92.0 106.86 18.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 110.349 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -129.77 128.87 65.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 0.0 109.284 -179.941 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.773 ' O ' HG23 ' A' ' 13' ' ' VAL . 0.0 OUTLIER 62.36 36.23 14.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 110.3 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.58 16.22 58.44 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.478 1.111 . . . . 0.0 111.001 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.773 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.3 t -126.38 161.51 32.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.466 0.745 . . . . 0.0 109.304 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.463 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -100.18 113.74 26.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 0.0 109.278 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.6 t -118.7 147.63 22.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 109.309 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -95.79 148.52 22.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.161 . . . . 0.0 110.326 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.63 ' CD1' HG12 ' A' ' 8' ' ' VAL . 51.6 p90 -150.07 168.91 22.54 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 110.989 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.529 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 17.1 mtp180 -128.36 132.04 48.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.296 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.3 mtp180 -126.08 160.6 29.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 110.304 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 72.3 m -120.18 156.28 31.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 108.328 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.624 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.426 0 N-CA-C 108.001 -1.111 . . . . 0.0 108.001 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.603 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 110.294 -0.261 . . . . 0.0 110.294 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.623 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.6 OUTLIER -150.0 158.71 44.44 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 5.7 m -127.73 149.74 50.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 108.299 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.0 m -137.75 151.89 26.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.14 . . . . 0.0 109.287 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.61 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -98.55 139.09 34.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 111.038 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.608 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.08 159.13 44.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.587 ' CE1' ' NE ' ' A' ' 16' ' ' ARG . 9.8 m-85 -103.48 149.3 24.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 111.02 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.635 HG12 ' CD2' ' A' ' 17' ' ' TYR . 2.7 p -139.07 160.88 29.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.321 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.421 ' N ' HG22 ' A' ' 8' ' ' VAL . 5.7 ttp180 -91.97 106.7 18.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.322 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -129.59 128.77 66.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.309 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.773 ' O ' HG23 ' A' ' 13' ' ' VAL . 7.0 mtt180 62.38 36.19 14.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.311 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.55 16.37 58.57 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.474 1.109 . . . . 0.0 111.014 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.773 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.3 t -126.59 161.61 32.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.502 0.766 . . . . 0.0 109.283 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.463 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -99.88 113.46 26.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.317 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.7 t -118.45 147.42 21.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 109.283 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.587 ' NE ' ' CE1' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -95.23 148.06 22.81 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 110.287 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.635 ' CD2' HG12 ' A' ' 8' ' ' VAL . 50.2 p90 -150.05 169.24 21.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.13 . . . . 0.0 110.953 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.434 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 40.8 mtp180 -129.63 132.62 46.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.351 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.2 mtp180 -126.35 160.57 30.03 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.116 . . . . 0.0 110.299 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 73.2 m -119.72 156.34 30.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.541 1.151 . . . . 0.0 108.322 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.623 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 107.986 -179.942 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.593 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 9.9 ttt85 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.639 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.6 OUTLIER -150.02 158.54 44.27 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.971 -1.122 . . . . 0.0 107.971 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 7.8 m -128.21 150.82 49.85 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.485 1.116 . . . . 0.0 108.305 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 19.7 m -137.95 155.19 29.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.105 . . . . 0.0 109.267 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.618 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -95.04 143.76 26.25 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 111.029 179.963 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.822 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.06 159.48 44.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 -179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 11.1 m-85 -120.58 148.82 43.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.98 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.561 HG12 ' CD2' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -133.23 154.85 40.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.0 109.293 179.981 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 2.9 ttp180 -90.0 107.16 18.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 0.0 110.336 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -136.25 133.27 49.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 109.263 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.806 ' O ' HG23 ' A' ' 13' ' ' VAL . 8.6 mtp180 62.45 35.78 14.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.06 16.5 53.07 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.49 1.119 . . . . 0.0 111.006 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.806 HG23 ' O ' ' A' ' 11' ' ' ARG . 3.2 t -129.75 160.55 40.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.392 0.701 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.48 HD13 ' HA ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -98.41 113.59 25.63 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.316 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.3 t -102.22 143.93 14.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 0.0 109.284 -179.935 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -100.54 141.61 33.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 110.28 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.822 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 48.1 p90 -150.14 171.1 17.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 111.034 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 18.6 mtp180 -133.94 135.98 43.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 110.296 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.5 mtp180 -125.92 160.61 29.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 110.284 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 83.6 m -121.35 156.72 31.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 108.288 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.639 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 108.007 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.602 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 110.259 -0.274 . . . . 0.0 110.259 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.629 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.6 OUTLIER -148.24 158.69 44.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 108.0 179.974 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.5 m -127.96 150.34 49.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.441 1.088 . . . . 0.0 108.302 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.0 m -139.36 152.0 23.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.622 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -97.83 140.06 32.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 111.013 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.606 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.03 158.74 44.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 109.328 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 10.2 m-85 -103.72 148.43 26.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.989 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.56 HG12 ' CD2' ' A' ' 17' ' ' TYR . 3.0 p -137.5 159.22 35.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.146 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 9.2 ttp180 -91.87 107.48 19.24 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.123 . . . . 0.0 110.318 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 1.1 mm -131.22 129.01 62.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 109.293 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.777 ' O ' HG23 ' A' ' 13' ' ' VAL . 1.4 mtt-85 62.51 36.42 13.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 110.3 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.45 15.48 57.14 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.493 1.121 . . . . 0.0 110.978 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.777 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.2 t -125.44 161.67 29.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.473 0.749 . . . . 0.0 109.278 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.462 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -101.16 113.6 26.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.25 -179.946 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.5 t -117.39 147.54 20.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.328 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -96.05 148.24 22.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 110.279 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.606 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 51.3 p90 -150.07 168.44 23.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 111.012 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.526 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 3.1 mtp180 -127.89 132.16 49.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 110.304 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.0 mtp180 -126.21 160.63 29.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.474 1.109 . . . . 0.0 110.324 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 74.1 m -120.32 156.45 31.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.443 1.089 . . . . 0.0 108.305 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.629 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.142 . . . . 0.0 108.063 179.922 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.646 ' CB ' ' CZ2' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.549 ' CZ3' ' HB2' ' A' ' 21' ' ' TRP . 0.7 OUTLIER -150.01 158.29 44.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 108.055 179.968 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 52.9 m -128.42 151.21 49.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.13 . . . . 0.0 108.291 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 10.6 m -145.75 150.84 15.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.9 m-85 -98.15 148.1 23.91 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.951 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.793 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.1 158.85 44.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.316 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.424 ' HB3' ' CD1' ' A' ' 14' ' ' LEU . 20.2 m-85 -118.86 146.19 45.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.988 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.604 HG12 ' CE1' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -128.91 153.29 38.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 11.3 ttm-85 -90.93 107.91 19.51 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.541 1.151 . . . . 0.0 110.281 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -138.6 134.45 43.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.125 . . . . 0.0 109.276 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.809 ' O ' HG23 ' A' ' 13' ' ' VAL . 0.2 OUTLIER 62.75 35.49 13.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.434 1.084 . . . . 0.0 110.263 179.953 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.18 15.88 51.96 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.52 1.137 . . . . 0.0 110.995 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.809 HG23 ' O ' ' A' ' 11' ' ' ARG . 3.0 t -129.38 160.92 39.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.478 0.752 . . . . 0.0 109.301 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.474 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -98.67 113.73 25.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.156 . . . . 0.0 109.329 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.406 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.1 t -99.84 143.02 14.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 109.295 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.401 ' CZ ' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -101.85 141.2 35.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.442 1.088 . . . . 0.0 110.301 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.793 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 52.5 p90 -150.16 156.56 41.84 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.093 . . . . 0.0 110.984 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 10.2 mtm-85 -114.8 139.34 49.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 0.0 110.281 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.2 mtp180 -124.88 160.81 27.97 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.452 1.095 . . . . 0.0 110.313 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 60.2 m -132.83 157.02 46.07 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.471 1.107 . . . . 0.0 108.285 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.646 ' CZ2' ' CB ' ' A' ' 1' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 0.0 107.956 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.602 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 16.2 ttt-85 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.289 -0.263 . . . . 0.0 110.289 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.628 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.6 OUTLIER -149.78 158.74 44.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 108.014 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.9 m -127.99 150.31 49.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 108.302 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.3 m -139.3 152.15 23.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 109.343 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.569 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.3 OUTLIER -98.33 140.05 33.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 111.019 179.978 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.603 ' O ' ' CD2' ' A' ' 17' ' ' TYR . . . -150.05 158.99 44.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 1.1 . . . . 0.0 109.34 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 10.3 m-85 -103.16 148.43 25.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 111.023 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.602 HG12 ' CD2' ' A' ' 17' ' ' TYR . 3.0 p -138.91 159.97 29.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.283 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.406 ' N ' HG22 ' A' ' 8' ' ' VAL . 3.8 ttp180 -92.22 107.22 19.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 0.0 110.283 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -129.99 128.78 65.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.299 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.763 ' O ' HG23 ' A' ' 13' ' ' VAL . 7.4 mtm180 62.56 36.05 14.07 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.105 . . . . 0.0 110.305 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.94 15.85 58.72 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.543 1.152 . . . . 0.0 110.979 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.763 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.2 t -125.89 161.6 30.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.486 0.756 . . . . 0.0 109.275 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.464 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -100.82 114.17 27.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.108 . . . . 0.0 109.312 179.983 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.7 t -120.01 147.78 23.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -94.64 148.99 21.69 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.502 1.126 . . . . 0.0 110.318 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.603 ' CD2' ' O ' ' A' ' 6' ' ' ALA . 50.6 p90 -150.01 166.31 30.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 110.982 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.559 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 4.9 mtp180 -126.01 131.82 52.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 110.303 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.8 mtp180 -126.21 160.57 29.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.533 1.146 . . . . 0.0 110.288 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 73.7 m -120.77 156.51 31.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 108.272 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.628 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 N-CA-C 107.951 -1.129 . . . . 0.0 107.951 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.596 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 5.7 ttt85 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.347 -0.242 . . . . 0.0 110.347 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.63 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.7 OUTLIER -150.02 158.27 44.0 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.017 -1.105 . . . . 0.0 108.017 -179.957 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 5.4 m -128.59 148.27 50.77 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.125 . . . . 0.0 108.296 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.9 m -139.07 152.67 24.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.327 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.608 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.2 OUTLIER -92.95 147.14 23.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 0.0 110.985 -179.992 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.93 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.12 159.56 44.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.287 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 32.1 m-85 -102.91 148.0 26.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 111.003 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.519 HG12 ' HD2' ' A' ' 17' ' ' TYR . 2.6 p -141.82 155.26 19.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.32 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 14.8 ttp85 -95.71 111.49 23.43 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.112 . . . . 0.0 110.317 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -136.18 131.87 49.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.241 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.797 ' O ' HG23 ' A' ' 13' ' ' VAL . 3.1 mmm180 62.8 36.18 13.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.08 14.66 54.18 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.515 1.135 . . . . 0.0 110.989 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.797 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.2 t -125.04 162.21 27.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.532 0.783 . . . . 0.0 109.29 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.47 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -101.26 116.37 32.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.303 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 2.8 t -119.43 150.03 21.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 109.294 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 13.0 mtt180 -98.36 152.15 19.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.275 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.93 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 50.4 p90 -149.99 171.2 17.21 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 111.021 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.562 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 5.3 mtp180 -131.97 130.91 42.08 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.502 1.126 . . . . 0.0 110.318 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.6 mtp180 -124.67 160.59 28.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 110.273 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 71.1 m -120.07 156.18 31.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 0.0 108.333 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.63 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 108.006 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.645 ' CB ' ' CZ2' ' A' ' 21' ' ' TRP . 34.3 ptt85 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.297 -0.26 . . . . 0.0 110.297 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.565 ' CZ3' ' HB2' ' A' ' 21' ' ' TRP . 0.9 OUTLIER -150.06 158.27 43.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 107.964 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 46.6 m -129.12 147.17 50.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 108.248 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 10.4 m -146.11 151.01 14.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.569 ' CD1' ' HG2' ' A' ' 18' ' ' ARG . 0.4 OUTLIER -97.05 151.64 19.54 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 111.014 179.972 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.838 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.09 159.74 44.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 14.2 m-85 -109.49 137.8 46.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 0.0 110.968 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.46 ' O ' HD13 ' A' ' 14' ' ' LEU . 2.4 p -125.33 152.84 32.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.135 . . . . 0.0 109.243 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 11.3 ttp180 -89.75 106.99 18.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 110.27 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -136.32 133.4 49.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.503 1.127 . . . . 0.0 109.307 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.807 ' O ' HG23 ' A' ' 13' ' ' VAL . 5.1 mmm180 62.84 35.43 13.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 110.254 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.9 15.71 55.89 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.492 1.12 . . . . 0.0 110.996 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.807 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.5 t -128.74 163.27 33.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.435 0.726 . . . . 0.0 109.238 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.493 HD13 ' HA ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -101.6 115.05 29.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.436 1.085 . . . . 0.0 109.296 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.1 t -111.12 143.37 21.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.493 1.12 . . . . 0.0 109.333 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -96.81 145.97 25.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.322 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.838 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 52.8 p90 -146.63 159.55 43.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.11 . . . . 0.0 111.02 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.569 ' HG2' ' CD1' ' A' ' 5' ' ' TYR . 23.6 mtp85 -111.62 134.11 53.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.515 1.134 . . . . 0.0 110.351 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.1 mtp180 -123.98 160.69 27.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.581 1.176 . . . . 0.0 110.245 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 63.5 m -131.78 156.4 46.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.45 1.094 . . . . 0.0 108.322 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.645 ' CZ2' ' CB ' ' A' ' 1' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.648 ' CB ' ' CZ2' ' A' ' 21' ' ' TRP . 5.6 ptt85 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.281 -0.266 . . . . 0.0 110.281 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.553 ' CE3' ' HB3' ' A' ' 21' ' ' TRP . 1.0 OUTLIER -150.08 158.8 44.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 108.017 179.957 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 64.0 m -129.57 153.95 47.54 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.105 . . . . 0.0 108.298 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 19.5 m -150.15 155.17 8.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.556 1.16 . . . . 0.0 109.308 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.452 ' CD1' ' N ' ' A' ' 5' ' ' TYR . 0.5 OUTLIER -89.67 140.61 29.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 110.995 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.597 ' O ' ' CD1' ' A' ' 17' ' ' TYR . . . -150.41 162.66 40.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.345 179.935 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 26.6 m-85 -115.21 155.46 27.16 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.99 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.605 HG12 ' CD1' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -140.62 155.8 22.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 109.319 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 7.7 ttp85 -96.79 109.08 21.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.12 . . . . 0.0 110.327 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -134.49 134.0 54.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.82 ' O ' HG23 ' A' ' 13' ' ' VAL . 0.0 OUTLIER 61.9 36.65 15.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.3 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 61.87 17.76 55.45 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.488 1.117 . . . . 0.0 110.981 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.82 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.8 t -128.72 159.78 40.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.452 0.736 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.466 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -98.59 114.7 27.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 109.284 179.995 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.1 t -112.22 142.29 25.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 109.325 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -98.3 142.42 29.98 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 110.32 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.605 ' CD1' HG12 ' A' ' 8' ' ' VAL . 3.8 p90 -150.03 167.2 27.42 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 0.0 111.009 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 19.4 mtp85 -105.19 137.91 42.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.551 1.157 . . . . 0.0 110.313 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.466 ' CG ' ' CE2' ' A' ' 17' ' ' TYR . 5.2 mtp85 -117.43 161.57 19.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 110.267 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 81.0 m -143.06 155.48 44.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.125 . . . . 0.0 108.278 -179.959 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.648 ' CZ2' ' CB ' ' A' ' 1' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 108.012 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.642 ' CB ' ' CZ2' ' A' ' 21' ' ' TRP . 2.4 ptm180 . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 110.312 -0.255 . . . . 0.0 110.312 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.558 ' CZ3' ' HB2' ' A' ' 21' ' ' TRP . 0.7 OUTLIER -150.03 157.99 43.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.481 1.113 . . . . 0.0 108.01 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 40.1 m -128.61 152.79 47.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 108.308 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 10.6 m -149.55 150.85 13.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.283 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.55 ' CE1' ' HD2' ' A' ' 18' ' ' ARG . 1.6 m-85 -98.9 149.17 23.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 111.018 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.856 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.11 160.15 43.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.314 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 16.7 m-85 -110.61 145.91 37.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 110.999 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.445 HG12 ' CD1' ' A' ' 17' ' ' TYR . 1.7 p -132.72 144.05 37.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.601 HH21 ' HA2' ' A' ' 12' ' ' GLY . 20.2 mtp180 -89.79 111.25 22.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.301 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -139.6 135.04 39.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.311 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.788 ' O ' HG23 ' A' ' 13' ' ' VAL . 10.4 mtt-85 62.84 35.72 13.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.294 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . 0.601 ' HA2' HH21 ' A' ' 9' ' ' ARG . . . 63.06 14.54 53.57 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.48 1.113 . . . . 0.0 111.047 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.788 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.0 t -125.15 161.55 29.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.49 0.759 . . . . 0.0 109.33 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.438 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -107.05 116.0 31.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.1 t -115.01 143.0 25.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.293 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -95.76 151.23 19.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.265 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.856 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 54.9 p90 -150.05 156.8 42.34 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 0.0 111.003 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.55 ' HD2' ' CE1' ' A' ' 5' ' ' TYR . 18.7 mtm180 -112.83 134.79 54.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.286 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.9 mtp180 -124.85 160.77 28.01 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.115 . . . . 0.0 110.346 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 61.6 m -131.88 157.68 43.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.447 1.092 . . . . 0.0 108.311 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.642 ' CZ2' ' CB ' ' A' ' 1' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 108.028 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.596 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 1.4 ptt-85 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.624 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.7 OUTLIER -148.11 158.51 44.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 107.961 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 4.8 m -128.77 149.55 50.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 108.288 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 12.7 m -142.2 153.62 18.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.573 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.3 OUTLIER -94.89 147.85 22.93 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.132 . . . . 0.0 110.955 -179.969 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.966 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.16 162.92 39.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.273 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.88 ' HB3' HD13 ' A' ' 14' ' ' LEU . 53.0 m-85 -100.36 145.37 28.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 111.031 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.487 HG22 HG13 ' A' ' 10' ' ' ILE . 2.5 p -126.46 113.7 34.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.34 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.433 ' HA ' HD22 ' A' ' 14' ' ' LEU . 3.5 ttm180 -69.39 95.68 0.82 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 110.335 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.487 HG13 HG22 ' A' ' 8' ' ' VAL . 0.8 OUTLIER -127.51 129.32 70.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 -179.976 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.545 ' O ' HG23 ' A' ' 13' ' ' VAL . 7.9 mtt180 63.26 33.34 14.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 110.301 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 67.4 15.22 65.59 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.492 1.12 . . . . 0.0 111.016 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.545 HG23 ' O ' ' A' ' 11' ' ' ARG . 1.3 t -121.42 160.47 22.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.506 0.768 . . . . 0.0 109.271 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.88 HD13 ' HB3' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -105.2 100.27 9.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.325 179.962 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -89.86 142.38 12.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 9.3 mtt180 -94.12 139.76 30.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.275 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.966 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 37.3 p90 -150.26 157.81 43.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 110.971 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.442 ' CZ ' ' HB2' ' A' ' 18' ' ' ARG . 0.3 OUTLIER -122.86 130.08 52.43 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 110.323 179.959 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.4 mtp180 -124.42 160.39 28.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 110.285 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 70.8 m -119.59 156.66 29.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 108.311 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.624 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 107.996 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.602 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 2.7 ttt180 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.311 -0.255 . . . . 0.0 110.311 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.627 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.7 OUTLIER -149.87 158.37 44.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 108.001 179.99 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 6.7 m -128.54 148.18 50.75 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 108.315 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 22.1 m -135.68 156.28 37.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 109.282 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.579 ' N ' ' CD1' ' A' ' 5' ' ' TYR . 0.3 OUTLIER -93.65 148.88 21.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 111.019 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.86 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.11 160.38 43.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 109.259 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.598 ' CZ ' ' CD ' ' A' ' 16' ' ' ARG . 5.0 m-85 -114.68 149.06 37.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 111.01 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.61 HG12 ' CD1' ' A' ' 17' ' ' TYR . 0.2 OUTLIER -141.98 144.14 25.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 109.359 179.959 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 5.0 ttp85 -95.93 112.72 24.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 110.333 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -140.5 139.31 35.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 109.281 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.792 ' O ' HG23 ' A' ' 13' ' ' VAL . 1.3 mtp180 62.82 35.0 14.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 110.293 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.98 16.39 57.29 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.51 1.131 . . . . 0.0 110.974 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.792 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.6 t -129.43 161.48 38.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.515 0.773 . . . . 0.0 109.337 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.493 ' CD1' ' O ' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -104.11 119.49 39.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.54 1.15 . . . . 0.0 109.33 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.1 t -116.6 142.76 28.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 109.283 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.598 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 2.8 mtm180 -99.57 148.84 23.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.113 . . . . 0.0 110.282 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.86 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 20.7 p90 -150.12 171.82 16.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 0.0 110.976 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.421 ' CZ ' ' HB2' ' A' ' 18' ' ' ARG . 1.6 mtm-85 -132.96 135.28 45.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 110.314 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.2 mtp180 -124.83 160.53 28.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 110.3 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 70.9 m -121.24 156.09 33.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 108.272 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.627 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 N-CA-C 107.991 -1.114 . . . . 0.0 107.991 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.597 ' N ' ' CE2' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.64 ' CZ3' ' CB ' ' A' ' 21' ' ' TRP . 0.9 OUTLIER -148.78 158.21 43.99 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 107.968 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 7.6 m -129.7 146.84 51.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 108.297 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 14.4 m -143.16 160.29 17.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.634 ' CE1' ' NH1' ' A' ' 18' ' ' ARG . 0.4 OUTLIER -90.07 158.77 17.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.539 1.149 . . . . 0.0 110.995 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.834 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -149.1 158.43 44.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.556 ' CE1' ' HD3' ' A' ' 16' ' ' ARG . 76.6 m-85 -110.31 139.97 44.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.976 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.454 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 1.9 p -138.92 134.07 41.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 36.3 mtp180 -92.14 111.09 22.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 110.282 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -140.82 138.52 34.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.11 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.821 ' O ' HG23 ' A' ' 13' ' ' VAL . 65.1 mtt180 62.64 36.28 13.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.32 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.28 15.18 50.81 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.503 1.127 . . . . 0.0 111.014 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.821 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.2 t -127.71 163.84 30.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.484 0.756 . . . . 0.0 109.296 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.496 HD13 ' HA ' ' A' ' 14' ' ' LEU . 0.0 OUTLIER -107.62 118.64 37.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.288 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.1 t -112.03 142.75 23.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.556 ' HD3' ' CE1' ' A' ' 7' ' ' TYR . 9.4 mtt180 -105.75 142.23 35.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.29 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.834 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 55.0 p90 -144.76 158.23 43.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.094 . . . . 0.0 111.035 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.634 ' NH1' ' CE1' ' A' ' 5' ' ' TYR . 28.6 mtp85 -113.49 131.95 55.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 110.323 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 14.8 mtp180 -123.26 160.94 25.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 110.29 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 95.5 m -121.12 156.21 32.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 108.305 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.64 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 108.036 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.627 ' CG ' ' CZ2' ' A' ' 21' ' ' TRP . 46.3 mtm180 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.289 -0.263 . . . . 0.0 110.289 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.578 ' CZ3' ' HB2' ' A' ' 21' ' ' TRP . 1.0 OUTLIER -150.64 160.0 44.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 108.013 -179.96 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 32.0 m -133.78 153.26 51.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.458 1.099 . . . . 0.0 108.257 -179.939 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 31.5 m -150.05 157.48 6.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 109.298 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.52 ' CE1' ' HD2' ' A' ' 18' ' ' ARG . 0.3 OUTLIER -97.06 152.48 18.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 111.038 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.787 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.05 158.1 43.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 16.3 m-85 -113.13 137.47 51.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 110.997 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.56 HG12 ' CD1' ' A' ' 17' ' ' TYR . 1.2 p -125.69 152.82 32.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 109.326 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 3.4 ttp180 -89.68 107.0 18.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 0.0 110.271 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -136.79 133.74 48.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 109.262 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.795 ' O ' HG23 ' A' ' 13' ' ' VAL . 25.9 mtt180 62.95 35.09 13.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 110.272 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.93 15.87 56.29 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.455 1.097 . . . . 0.0 110.96 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.795 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.7 t -129.41 162.55 36.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.486 0.757 . . . . 0.0 109.314 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.483 HD13 ' HA ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -100.47 115.1 29.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 109.316 -179.995 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.1 t -108.95 142.65 20.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.284 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -99.21 147.61 24.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 0.0 110.313 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.787 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 50.3 p90 -150.15 162.47 40.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 111.024 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.52 ' HD2' ' CE1' ' A' ' 5' ' ' TYR . 13.9 mtm180 -115.13 128.35 56.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 110.296 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 5.6 mtp85 -121.54 162.61 20.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 110.295 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 64.9 m -125.98 162.37 25.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 0.0 108.289 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.627 ' CZ2' ' CG ' ' A' ' 1' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 108.013 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.808 ' HB2' ' O ' ' A' ' 21' ' ' TRP . 7.7 ptm180 . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.286 -0.265 . . . . 0.0 110.286 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.563 ' CD1' HG12 ' A' ' 4' ' ' VAL . 11.0 p90 -150.74 172.17 16.02 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.984 -1.117 . . . . 0.0 107.984 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.441 ' C ' ' CG1' ' A' ' 4' ' ' VAL . 70.9 m -99.0 145.5 27.0 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.477 1.111 . . . . 0.0 108.275 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.66 HG22 ' CH2' ' A' ' 21' ' ' TRP . 1.3 m -151.61 154.54 8.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 0.0 109.328 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.462 ' CE1' ' NH1' ' A' ' 18' ' ' ARG . 2.9 m-85 -100.09 138.19 37.5 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 0.0 110.996 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.882 ' HB3' ' CZ ' ' A' ' 17' ' ' TYR . . . -150.48 161.44 42.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 109.304 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 15.8 m-85 -115.81 159.75 21.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 111.032 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.509 HG12 ' CD2' ' A' ' 17' ' ' TYR . 0.4 OUTLIER -140.96 158.44 23.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.345 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.402 ' N ' ' CG2' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -96.16 109.34 21.81 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.135 . . . . 0.0 110.277 -179.994 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -134.51 131.34 54.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.818 ' O ' HG23 ' A' ' 13' ' ' VAL . 4.4 mmp_? 62.22 36.92 14.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 110.344 -179.95 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 62.28 15.87 52.5 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.505 1.128 . . . . 0.0 111.023 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.818 HG23 ' O ' ' A' ' 11' ' ' ARG . 2.4 t -125.55 159.76 32.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.545 0.791 . . . . 0.0 109.268 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.45 HD13 ' O ' ' A' ' 8' ' ' VAL . 0.1 OUTLIER -98.2 112.47 24.43 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 0.0 109.323 179.982 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 1.4 t -106.95 146.49 13.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -98.14 145.96 26.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 110.284 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.882 ' CZ ' ' HB3' ' A' ' 6' ' ' ALA . 32.9 p90 -149.32 171.83 15.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.487 1.117 . . . . 0.0 111.013 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.462 ' NH1' ' CE1' ' A' ' 5' ' ' TYR . 39.4 mtp85 -133.46 131.82 40.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 110.324 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.431 ' HG3' ' CE1' ' A' ' 17' ' ' TYR . 10.8 mtp180 -135.21 159.64 40.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 110.326 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . 0.423 ' HA ' ' O ' ' A' ' 2' ' ' TRP . 1.6 m -144.29 135.52 25.46 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.165 . . . . 0.0 108.278 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.808 ' O ' ' HB2' ' A' ' 1' ' ' ARG . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 108.018 179.99 . . . . . . . . 2 2 . 1 stop_ save_