data_2nzz_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 2nzz _Structure_validation_residue.Date_analyzed 2016-10-08 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 23.3 mmt-85 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.326 -0.25 . . . . 0.0 110.326 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER -47.41 -45.84 9.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.247 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 19.3 m-85 -53.31 -21.43 5.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 111.022 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 11.7 t-20 -78.2 -54.48 6.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.357 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -66.01 -43.75 86.8 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.556 1.16 . . . . 0.0 109.321 179.926 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.3 -19.41 14.19 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.414 1.071 . . . . 0.0 109.34 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -91.71 55.05 2.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 110.313 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.517 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 2.7 m-20 -142.05 -76.96 0.27 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.344 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.517 ' CD1' ' O ' ' A' ' 24' ' ' ASP . 12.4 mm -143.51 -60.68 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.643 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 3.2 mp -155.5 31.18 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.117 . . . . 0.0 109.243 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.639 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 7.4 tt0 47.98 32.51 2.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 110.276 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.658 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.7 ttt180 -165.37 -86.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.399 1.062 . . . . 0.0 110.372 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.658 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 4.8 ptm -45.03 -13.32 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 0.0 111.019 179.93 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.569 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 6.8 p-80 -69.94 -27.53 64.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.577 -179.934 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 2.3 mt -79.24 -163.69 0.53 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.337 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.405 ' HD2' ' CE2' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -179.9 20.95 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 110.373 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.403 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -57.64 -12.91 3.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.151 . . . . 0.0 110.321 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.505 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 2.0 p90 -75.6 -10.7 59.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.484 1.115 . . . . 0.0 110.984 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.545 ' O ' ' CG ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -76.96 157.49 31.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 110.271 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.545 ' CG ' ' O ' ' A' ' 35' ' ' GLU . 0.2 OUTLIER 82.34 -38.49 0.1 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.268 179.931 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.493 ' N ' ' HG ' ' A' ' 36' ' ' LEU . 2.2 mt . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.432 1.082 . . . . 0.0 109.281 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . 0.426 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 4.0 mmt180 . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.293 -0.262 . . . . 0.0 110.293 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 13.1 p -51.51 -52.07 22.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.512 1.132 . . . . 0.0 109.333 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 9.7 m-85 -48.6 -22.35 0.74 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.532 1.145 . . . . 0.0 110.979 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.426 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 15.3 t-20 -69.76 -58.21 4.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.273 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 10.2 m-20 -50.12 -54.79 18.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.289 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -53.77 -20.27 5.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.2 ttt180 -89.71 52.68 2.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 110.355 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.532 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 1.1 m-20 -141.21 -80.01 0.25 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.109 . . . . 0.0 109.305 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.571 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 4.9 mm -145.39 -64.93 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 179.927 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.571 ' CD1' ' O ' ' A' ' 25' ' ' ILE . 1.9 mm -142.62 25.62 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 0.0 109.298 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.646 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 4.5 tt0 53.34 29.01 8.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.278 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.678 ' CG ' ' N ' ' A' ' 29' ' ' MET . 1.3 ttt85 -166.54 -87.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 110.364 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.678 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -42.78 -15.03 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 0.0 110.989 179.95 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.578 ' N ' ' O ' ' A' ' 28' ' ' ARG . 7.0 p-80 -69.86 -27.2 64.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 109.617 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.452 ' O ' ' NH1' ' A' ' 32' ' ' ARG . 8.0 mt -84.22 -166.67 1.5 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 0.0 109.299 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.452 ' NH1' ' O ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -179.25 22.79 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.551 1.157 . . . . 0.0 110.309 -179.943 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.815 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -74.46 -6.45 48.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.145 . . . . 0.0 110.33 179.974 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.606 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 4.8 p90 -88.61 36.02 0.79 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.124 . . . . 0.0 111.005 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.425 ' C ' ' N ' ' A' ' 37' ' ' LEU . 2.9 tt0 -57.64 -158.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.346 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.466 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -43.65 -26.66 0.25 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.516 1.135 . . . . 0.0 109.348 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.433 ' C ' ' O ' ' A' ' 36' ' ' LEU . 1.6 mt . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 0.0 109.309 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . 0.45 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 81.4 t -51.57 -52.21 22.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.579 1.174 . . . . 0.0 109.321 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 5.7 m-30 -49.03 -21.9 0.79 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 111.008 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.45 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 16.7 t-20 -68.55 -59.07 3.41 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.308 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -52.32 -49.59 63.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.531 1.145 . . . . 0.0 109.355 179.895 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.0 -18.6 14.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.124 . . . . 0.0 109.348 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.1 53.65 2.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 110.335 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.512 ' HB3' ' CB ' ' A' ' 30' ' ' HIS . 0.5 OUTLIER -141.15 -77.76 0.28 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.354 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.614 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 4.8 mp -149.47 -64.83 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 109.235 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.614 ' CD1' ' O ' ' A' ' 25' ' ' ILE . 33.0 mm -144.65 40.28 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 0.0 109.306 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.65 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 2.0 tt0 35.13 38.74 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.543 1.152 . . . . 0.0 110.286 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.674 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.7 ttt180 -165.47 -85.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.106 . . . . 0.0 110.305 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.674 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 13.0 ptm -43.77 -14.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 111.022 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.585 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 7.2 p-80 -68.9 -27.96 66.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.154 . . . . 0.0 109.611 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.498 ' C ' ' CD ' ' A' ' 32' ' ' ARG . 2.3 mt -78.7 -163.26 0.45 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.297 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.498 ' CD ' ' C ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -169.34 16.63 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.491 1.119 . . . . 0.0 110.336 -179.929 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.434 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -53.6 -13.74 0.71 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.135 . . . . 0.0 110.253 -179.962 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.413 ' N ' ' C ' ' A' ' 32' ' ' ARG . 1.6 p90 -96.78 -10.95 25.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 110.985 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.453 ' C ' ' N ' ' A' ' 37' ' ' LEU . 3.2 tt0 -59.01 -152.69 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.578 1.174 . . . . 0.0 110.251 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.459 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -40.61 -28.18 0.07 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.453 ' N ' ' C ' ' A' ' 35' ' ' GLU . 4.0 pp . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.14 . . . . 0.0 109.26 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 5.1 ptt180 . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.271 -0.27 . . . . 0.0 110.271 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 3.0 t -80.16 -59.17 3.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 0.0 109.322 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 34.6 m-85 -50.19 -20.43 1.02 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 110.969 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 14.5 t-20 -71.95 -57.88 3.92 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.514 1.134 . . . . 0.0 109.241 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -57.69 -43.5 85.15 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.534 1.146 . . . . 0.0 109.282 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.89 -20.24 8.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.341 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.2 tpt180 -91.52 55.68 2.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.11 . . . . 0.0 110.312 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.548 ' HB3' ' CB ' ' A' ' 30' ' ' HIS . 7.8 m-20 -142.78 -76.78 0.25 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.149 . . . . 0.0 109.273 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.613 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 2.9 mp -146.71 -63.54 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.667 ' HB ' ' CG ' ' A' ' 29' ' ' MET . 27.6 mm -148.36 32.3 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 109.268 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.65 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 2.7 tt0 48.73 35.27 6.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.513 1.133 . . . . 0.0 110.256 179.937 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.655 ' CG ' ' N ' ' A' ' 29' ' ' MET . 4.1 ttt180 -171.03 -87.49 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 110.366 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.667 ' CG ' ' HB ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -38.9 -18.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 111.039 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.65 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.6 OUTLIER -62.84 -28.12 69.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 109.645 179.938 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.65 ' N ' ' HD1' ' A' ' 30' ' ' HIS . 1.8 mt -79.12 -162.7 0.42 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.48 1.112 . . . . 0.0 109.294 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.9 tpp85 -179.94 20.92 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.107 . . . . 0.0 110.303 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.402 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -57.58 -13.12 3.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 110.239 -179.976 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.593 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.6 p90 -89.08 32.05 0.84 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.546 1.154 . . . . 0.0 110.963 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.439 ' C ' ' N ' ' A' ' 37' ' ' LEU . 2.7 tt0 -57.58 -158.91 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.147 . . . . 0.0 110.233 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.461 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -43.17 -26.85 0.18 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.542 1.151 . . . . 0.0 109.266 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.439 ' N ' ' C ' ' A' ' 35' ' ' GLU . 2.1 mt . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.59 1.181 . . . . 0.0 109.346 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . 0.441 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.419 ' CG1' ' HD2' ' A' ' 17' ' ' ARG . 15.4 m -47.84 -51.62 8.03 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.547 0 O-C-N 124.523 1.139 . . . . 0.0 109.266 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 7.8 m-85 -48.99 -22.1 0.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 111.027 -179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.441 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 14.5 t-20 -71.0 -57.9 4.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.563 1.164 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -56.21 -40.53 74.18 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.541 1.151 . . . . 0.0 109.291 -179.958 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.27 -19.62 55.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.8 ttt-85 -91.19 54.39 2.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.575 1.172 . . . . 0.0 110.349 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.529 ' HB3' ' CB ' ' A' ' 30' ' ' HIS . 0.7 OUTLIER -144.03 -78.91 0.2 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 0.0 109.341 -179.967 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.606 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 3.3 mm -144.4 -66.62 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 0.0 109.322 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.606 ' CD1' ' O ' ' A' ' 25' ' ' ILE . 2.9 mm -145.18 44.39 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.449 1.093 . . . . 0.0 109.294 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.627 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 2.0 tt0 35.97 37.03 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.32 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.663 ' CG ' ' N ' ' A' ' 29' ' ' MET . 0.7 OUTLIER -175.23 -81.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 110.333 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.663 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 10.4 ptm -41.48 -18.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 110.979 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.627 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 1.3 p80 -64.33 -29.47 70.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.663 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.59 ' N ' ' HD1' ' A' ' 30' ' ' HIS . 2.1 mt -78.06 -163.3 0.41 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.555 1.159 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -179.77 20.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.617 1.198 . . . . 0.0 110.237 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.401 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -57.75 -12.81 3.29 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 0.0 110.304 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.599 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.5 p90 -89.22 31.55 0.88 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 110.929 -179.925 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.426 ' C ' ' N ' ' A' ' 37' ' ' LEU . 0.9 OUTLIER -57.08 -160.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 0.0 110.341 179.963 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.446 ' CD1' ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.62 -29.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.29 179.945 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.446 ' N ' ' CD1' ' A' ' 36' ' ' LEU . 4.1 pp . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.264 -0.273 . . . . 0.0 110.264 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 4.1 t -61.4 -57.01 14.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 109.316 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 14.0 m-85 -48.11 -21.2 0.44 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.95 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.439 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 22.2 t-20 -60.95 -63.14 1.4 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.449 1.093 . . . . 0.0 109.301 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . 0.415 ' C ' ' N ' ' A' ' 23' ' ' ARG . 13.4 m-20 -86.54 -39.26 16.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.397 179.939 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -47.33 -23.88 0.66 Allowed 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.48 1.112 . . . . 0.0 109.311 179.952 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . 0.507 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -88.64 54.21 2.96 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.547 1.154 . . . . 0.0 110.271 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.514 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 0.9 OUTLIER -141.1 -77.24 0.29 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 109.329 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.514 ' CD1' ' O ' ' A' ' 24' ' ' ASP . 9.4 mm -143.62 -60.59 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.564 1.165 . . . . 0.0 109.332 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.627 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 3.3 mp -155.08 29.89 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.361 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.645 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 9.1 tt0 49.3 31.97 4.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 110.312 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.657 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.6 ttt-85 -164.94 -86.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.59 1.181 . . . . 0.0 110.299 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.657 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 5.8 ptm -45.24 -13.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 111.034 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.576 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 7.6 p-80 -71.98 -26.53 62.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 109.631 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.423 ' HG ' ' NE2' ' A' ' 30' ' ' HIS . 7.8 mt -85.34 -167.12 1.72 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 109.276 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.457 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -179.72 23.08 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.579 1.174 . . . . 0.0 110.318 -179.959 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.817 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -74.44 -6.48 48.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 110.232 -179.865 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 8.0 m-85 -64.19 -10.13 21.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.431 1.082 . . . . 0.0 111.001 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -72.63 -17.66 61.65 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 110.343 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.502 ' CD2' ' O ' ' A' ' 33' ' ' GLN . 1.5 pp -84.81 -36.0 21.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.386 179.94 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.409 ' C ' ' O ' ' A' ' 36' ' ' LEU . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.155 . . . . 0.0 109.31 179.925 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . 0.486 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.364 -0.236 . . . . 0.0 110.364 . . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 34.6 m -47.83 -52.9 5.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.388 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 13.3 m-85 -49.65 -21.34 1.01 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 110.985 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.486 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 16.4 t-20 -70.41 -58.52 3.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 109.261 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . 0.42 ' HB2' ' NE2' ' A' ' 27' ' ' GLN . 1.7 m-20 -72.88 -9.46 58.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 109.31 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -80.23 -19.95 45.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 109.315 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . 0.472 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -92.26 51.25 1.75 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.328 -179.963 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.513 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 0.4 OUTLIER -134.83 -76.86 0.46 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.353 1.033 . . . . 0.0 109.301 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.513 ' CD1' ' O ' ' A' ' 24' ' ' ASP . 5.0 mm -144.14 -61.41 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.327 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.751 ' HB ' ' CG ' ' A' ' 29' ' ' MET . 3.0 mp -155.59 34.6 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.725 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 2.2 tt0 46.82 35.7 3.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 110.268 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.65 ' CG ' ' N ' ' A' ' 29' ' ' MET . 4.3 ttt180 -172.8 -88.03 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.531 1.144 . . . . 0.0 110.383 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.751 ' CG ' ' HB ' ' A' ' 26' ' ' ILE . 5.5 ptp -41.9 -15.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 111.03 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.725 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.2 OUTLIER -67.39 -24.31 65.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.573 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.71 ' N ' ' HD1' ' A' ' 30' ' ' HIS . 7.4 mt -92.39 -166.92 1.64 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.275 -179.923 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 179.66 24.89 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 110.292 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.871 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -82.21 -4.76 57.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.592 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 6.0 p90 -89.16 32.17 0.85 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.545 1.153 . . . . 0.0 110.949 -179.938 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.44 ' C ' ' N ' ' A' ' 37' ' ' LEU . 2.8 tt0 -57.58 -158.64 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.484 1.115 . . . . 0.0 110.294 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.467 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -42.49 -27.32 0.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 109.314 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.44 ' N ' ' C ' ' A' ' 35' ' ' GLU . 3.9 pp . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.2 mmt180 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.407 ' C ' ' N ' ' A' ' 20' ' ' ASN . 5.2 t -66.73 -58.13 7.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.263 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.426 ' HA ' ' CB ' ' A' ' 22' ' ' ALA . 37.4 m-85 -47.53 -21.55 0.36 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.44 1.088 . . . . 0.0 110.978 -179.942 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.473 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 13.3 t-20 -64.2 -53.96 41.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.582 1.176 . . . . 0.0 109.321 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -87.16 -19.43 28.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 109.291 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.426 ' CB ' ' HA ' ' A' ' 19' ' ' PHE . . . -62.33 -22.42 66.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.326 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . 0.473 ' CG ' ' O ' ' A' ' 20' ' ' ASN . 2.7 ptt85 -91.39 52.41 2.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 110.374 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.506 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 9.2 m-20 -135.09 -75.95 0.45 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.428 1.08 . . . . 0.0 109.319 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.611 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 5.5 mm -143.38 -62.61 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.586 1.179 . . . . 0.0 109.254 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.721 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 1.4 mp -158.86 49.23 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.536 1.148 . . . . 0.0 109.3 -179.945 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.725 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 5.1 tt0 32.27 41.17 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 110.38 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.681 ' CG ' ' N ' ' A' ' 29' ' ' MET . 3.8 ttt180 -171.47 -86.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 110.354 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.681 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 7.6 ptm -43.75 -14.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.963 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.741 ' HD1' ' N ' ' A' ' 31' ' ' LEU . 0.1 OUTLIER -69.75 -22.26 63.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.454 1.096 . . . . 0.0 109.557 -179.934 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.741 ' N ' ' HD1' ' A' ' 30' ' ' HIS . 6.7 mt -92.82 -166.47 1.54 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 109.395 179.924 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.455 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER 179.9 23.33 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.458 1.099 . . . . 0.0 110.348 179.961 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.831 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -72.85 -8.37 55.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.295 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 9.7 m-85 -82.41 41.44 0.7 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 110.964 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.448 ' C ' ' N ' ' A' ' 37' ' ' LEU . 3.0 tt0 -57.96 -157.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 110.333 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.477 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -42.92 -27.04 0.16 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.354 179.974 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.448 ' N ' ' C ' ' A' ' 35' ' ' GLU . 3.9 pp . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.311 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . 0.497 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.345 -0.242 . . . . 0.0 110.345 . . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 4.0 p -48.23 -58.24 1.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.286 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 21.9 m-85 -52.23 -19.34 1.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.143 . . . . 0.0 111.009 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.497 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 14.4 t-20 -73.31 -57.6 3.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.095 . . . . 0.0 109.264 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -75.99 -17.39 59.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.323 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -68.4 -19.82 64.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 179.942 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . 0.488 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -94.14 49.28 1.3 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.391 1.057 . . . . 0.0 110.315 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.634 ' HB3' ' CG ' ' A' ' 30' ' ' HIS . 1.7 m-20 -131.0 -74.99 0.53 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.431 1.082 . . . . 0.0 109.316 -179.944 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.521 ' HB ' ' HB3' ' A' ' 30' ' ' HIS . 0.5 OUTLIER -161.53 -65.56 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.358 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.587 ' CG2' ' HG3' ' A' ' 29' ' ' MET . 22.3 mm -129.02 17.74 2.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.517 1.136 . . . . 0.0 109.285 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.61 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 13.8 tt0 55.42 21.13 4.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 110.303 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.657 ' CG ' ' N ' ' A' ' 29' ' ' MET . 1.5 ttt85 -166.41 -84.04 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.523 1.14 . . . . 0.0 110.287 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.657 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -44.48 -13.33 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.973 179.949 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.634 ' CG ' ' HB3' ' A' ' 24' ' ' ASP . 7.6 p-80 -71.1 -27.4 63.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 1.163 . . . . 0.0 109.616 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.432 ' HG ' ' NE2' ' A' ' 30' ' ' HIS . 7.6 mt -84.9 -166.54 1.51 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.339 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.451 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.6 OUTLIER -179.1 22.84 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.548 1.155 . . . . 0.0 110.228 -179.969 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.824 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -74.52 -6.35 47.96 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.509 1.13 . . . . 0.0 110.309 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.447 ' CE2' ' HG3' ' A' ' 32' ' ' ARG . 9.6 p90 -71.63 -7.62 48.98 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.586 1.179 . . . . 0.0 110.964 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.509 ' C ' ' H ' ' A' ' 37' ' ' LEU . 1.9 tt0 -77.12 163.35 26.69 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.436 1.085 . . . . 0.0 110.321 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.527 ' CD2' ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 75.14 -38.4 0.37 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.515 1.134 . . . . 0.0 109.251 179.956 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.509 ' H ' ' C ' ' A' ' 35' ' ' GLU . 1.9 mt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.25 -179.948 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.299 -0.259 . . . . 0.0 110.299 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.478 ' O ' ' CB ' ' A' ' 22' ' ' ALA . 9.3 p -99.18 -53.82 7.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.251 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.452 ' N ' ' CG1' ' A' ' 18' ' ' VAL . 14.7 m-85 -54.53 -18.49 4.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.592 1.183 . . . . 0.0 111.039 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 22.2 t-20 -62.32 -63.5 1.22 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 0.0 109.295 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . 0.437 ' C ' ' N ' ' A' ' 23' ' ' ARG . 0.2 OUTLIER -87.03 -41.61 13.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.565 1.166 . . . . 0.0 109.307 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.478 ' CB ' ' O ' ' A' ' 18' ' ' VAL . . . -43.92 -26.3 0.26 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.392 1.058 . . . . 0.0 109.286 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . 0.437 ' N ' ' C ' ' A' ' 21' ' ' ASP . 2.0 ttt85 -88.93 54.3 2.96 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.568 1.167 . . . . 0.0 110.326 179.929 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.606 ' HB2' ' CE1' ' A' ' 30' ' ' HIS . 0.7 OUTLIER -144.82 -78.0 0.2 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.28 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.68 ' N ' ' NE2' ' A' ' 30' ' ' HIS . 8.4 mm -145.2 -62.12 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.657 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 2.0 mp -153.45 46.34 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.148 . . . . 0.0 109.275 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.677 ' HA ' ' HE1' ' A' ' 30' ' ' HIS . 7.2 tt0 23.91 47.72 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.53 1.144 . . . . 0.0 110.309 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.697 ' O ' ' N ' ' A' ' 30' ' ' HIS . 0.3 OUTLIER 175.92 -69.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 110.308 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.624 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 2.7 ppp? -33.98 -23.55 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 1.099 . . . . 0.0 110.954 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.697 ' N ' ' O ' ' A' ' 28' ' ' ARG . 2.0 m80 -60.47 -33.24 72.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.664 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.532 ' N ' ' O ' ' A' ' 28' ' ' ARG . 0.2 OUTLIER -55.69 -163.1 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 179.965 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.483 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER 174.85 25.3 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.436 1.085 . . . . 0.0 110.245 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.783 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -71.55 -7.93 50.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 110.271 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.621 ' CE2' ' NH2' ' A' ' 28' ' ' ARG . 1.5 m-85 -66.21 -24.58 66.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.107 . . . . 0.0 111.003 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.548 ' O ' ' CG ' ' A' ' 36' ' ' LEU . 0.5 OUTLIER -71.37 157.5 37.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.557 1.16 . . . . 0.0 110.283 -179.975 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.548 ' CG ' ' O ' ' A' ' 35' ' ' GLU . 0.2 OUTLIER 83.09 -38.48 0.09 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.445 1.09 . . . . 0.0 109.376 -179.961 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.49 ' N ' ' HG ' ' A' ' 36' ' ' LEU . 2.2 mt . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.397 1.061 . . . . 0.0 109.308 179.926 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . 0.453 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.281 -0.266 . . . . 0.0 110.281 . . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 7.3 p -46.38 -53.81 2.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.573 1.17 . . . . 0.0 109.295 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.474 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 34.5 m-85 -49.16 -21.74 0.83 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.543 1.152 . . . . 0.0 110.969 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.453 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 13.0 t-20 -74.85 -55.56 5.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.576 1.173 . . . . 0.0 109.327 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 56.2 m-20 -50.68 -60.12 3.37 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.348 179.945 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.504 ' HA ' ' CB ' ' A' ' 27' ' ' GLN . . . -56.21 -18.93 11.7 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.537 1.148 . . . . 0.0 109.34 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . 0.474 ' CG ' ' O ' ' A' ' 19' ' ' PHE . 14.1 mmt-85 -92.16 43.83 1.15 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 110.245 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.718 ' CB ' ' CE1' ' A' ' 30' ' ' HIS . 0.8 OUTLIER -118.07 -78.13 0.58 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.481 1.113 . . . . 0.0 109.278 180.0 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.585 ' CD1' ' O ' ' A' ' 24' ' ' ASP . 2.0 mp -161.74 -48.46 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.465 1.103 . . . . 0.0 109.321 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.543 ' CG2' ' HG3' ' A' ' 29' ' ' MET . 0.3 OUTLIER -129.65 13.32 2.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 109.259 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.504 ' CB ' ' HA ' ' A' ' 22' ' ' ALA . 9.3 tt0 61.03 13.35 4.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 110.329 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.662 ' CG ' ' N ' ' A' ' 29' ' ' MET . 0.3 OUTLIER 169.19 -71.17 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 110.253 179.998 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.662 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -43.27 -13.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 111.003 179.998 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.718 ' CE1' ' CB ' ' A' ' 24' ' ' ASP . 7.5 p-80 -70.64 -26.57 63.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.62 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.553 ' CD1' ' NE2' ' A' ' 33' ' ' GLN . 1.7 pt? -56.93 -162.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.512 ' N ' ' HG ' ' A' ' 31' ' ' LEU . 0.1 OUTLIER -179.04 16.69 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.429 1.08 . . . . 0.0 110.343 179.957 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.672 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -43.61 -20.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.556 1.16 . . . . 0.0 110.288 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.48 ' N ' ' C ' ' A' ' 32' ' ' ARG . 17.3 m-85 -75.33 51.42 0.56 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 111.028 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.441 ' C ' ' N ' ' A' ' 37' ' ' LEU . 3.7 tt0 -66.5 -158.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 0.0 110.303 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.428 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -40.49 -29.02 0.08 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.156 . . . . 0.0 109.305 179.948 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.441 ' N ' ' C ' ' A' ' 35' ' ' GLU . 1.3 mt . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 109.228 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . 0.445 ' O ' ' N ' ' A' ' 20' ' ' ASN . 5.6 mtt180 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.27 -0.27 . . . . 0.0 110.27 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.422 ' C ' ' N ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -41.84 -71.01 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.442 1.089 . . . . 0.0 109.296 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 39.7 m-85 -47.37 -20.59 0.22 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.986 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.445 ' N ' ' O ' ' A' ' 17' ' ' ARG . 10.9 t-20 -82.22 -52.44 6.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 109.302 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -52.76 -55.17 24.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.316 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.46 -18.67 52.84 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 109.25 -179.942 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . 0.486 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -91.83 53.11 2.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 110.3 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.505 ' HB3' ' CB ' ' A' ' 30' ' ' HIS . 2.4 m-20 -141.58 -79.28 0.25 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.118 . . . . 0.0 109.257 179.943 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.608 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 4.1 mp -146.54 -63.88 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.242 -179.931 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.608 ' CD1' ' O ' ' A' ' 25' ' ' ILE . 17.1 mm -144.59 32.48 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.088 . . . . 0.0 109.311 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.7 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 8.3 tt0 45.42 36.15 2.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 0.0 110.277 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.662 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.6 ttt-85 -170.57 -89.84 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.499 1.124 . . . . 0.0 110.29 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.662 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -38.88 -17.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.133 . . . . 0.0 111.007 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.7 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.5 OUTLIER -63.53 -27.55 69.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.427 1.08 . . . . 0.0 109.592 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.666 ' N ' ' HD1' ' A' ' 30' ' ' HIS . 1.9 mt -80.24 -162.94 0.49 Allowed 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.422 1.076 . . . . 0.0 109.278 -179.924 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.566 ' HD2' ' N ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -178.83 15.14 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.522 1.139 . . . . 0.0 110.307 -179.966 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.484 ' CD ' ' N ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -51.81 -14.04 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.559 1.162 . . . . 0.0 110.31 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.553 ' O ' ' CG ' ' A' ' 34' ' ' TYR . 0.7 OUTLIER -85.29 31.0 0.58 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.48 1.113 . . . . 0.0 110.998 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.451 ' C ' ' N ' ' A' ' 37' ' ' LEU . 3.6 tt0 -57.81 -158.43 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.423 1.077 . . . . 0.0 110.246 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.475 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -43.24 -26.8 0.19 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.428 1.08 . . . . 0.0 109.292 -179.968 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.451 ' N ' ' C ' ' A' ' 35' ' ' GLU . 2.3 mt . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.281 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 14.2 mtt180 . . . . . 0 N--CA 1.452 -0.338 0 CA-C-O 120.585 0.231 . . . . 0.0 110.38 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -54.71 -40.69 52.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.442 1.089 . . . . 0.0 109.315 -179.933 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 15.7 m-85 -64.15 -18.58 64.6 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.518 1.136 . . . . 0.0 111.029 179.947 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 12.1 t-20 -81.02 -54.28 5.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 1.101 . . . . 0.0 109.283 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . 0.596 ' O ' ' CE1' ' A' ' 30' ' ' HIS . 73.4 m-20 -54.65 -48.61 72.12 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.127 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.76 -18.66 13.43 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 9.4 ttt85 -93.29 52.0 1.71 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.548 1.155 . . . . 0.0 110.322 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.67 ' HB3' ' CD2' ' A' ' 30' ' ' HIS . 1.9 m-20 -133.7 -73.65 0.49 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.443 1.09 . . . . 0.0 109.304 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.579 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 3.7 mm -143.15 -61.52 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.46 1.1 . . . . 0.0 109.281 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.626 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 1.5 mp -161.59 60.02 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.301 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.865 ' HA ' ' CE1' ' A' ' 30' ' ' HIS . 5.7 tt0 26.37 49.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.313 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.702 ' O ' ' N ' ' A' ' 30' ' ' HIS . 2.4 ttt180 -177.92 -75.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.152 . . . . 0.0 110.318 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.618 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.9 OUTLIER -34.73 -21.85 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.496 1.123 . . . . 0.0 110.995 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.865 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 0.2 OUTLIER -61.53 -34.52 75.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.452 1.095 . . . . 0.0 109.561 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.53 ' N ' ' O ' ' A' ' 28' ' ' ARG . 2.0 mt -75.17 -163.19 0.22 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 109.341 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.77 20.86 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.536 1.147 . . . . 0.0 110.304 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.404 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -57.7 -12.83 3.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.558 1.161 . . . . 0.0 110.269 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.52 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.8 p90 -88.81 24.65 1.98 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 111.024 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.456 ' C ' ' N ' ' A' ' 37' ' ' LEU . 1.6 tt0 -57.53 -159.01 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.5 1.125 . . . . 0.0 110.32 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.453 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -40.22 -29.07 0.07 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.456 ' N ' ' C ' ' A' ' 35' ' ' GLU . 2.1 mt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.395 1.059 . . . . 0.0 109.267 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . 0.426 ' O ' ' N ' ' A' ' 20' ' ' ASN . 2.2 mtt180 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.306 -0.257 . . . . 0.0 110.306 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.449 ' O ' ' N ' ' A' ' 22' ' ' ALA . 4.3 p -46.01 -55.15 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.438 1.086 . . . . 0.0 109.286 179.926 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 13.7 m-85 -49.6 -21.23 0.94 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 111.028 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.434 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 10.6 t-20 -82.49 -52.3 6.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 0.0 109.286 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -77.85 -0.71 28.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.448 1.092 . . . . 0.0 109.27 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 18' ' ' VAL . . . -89.48 -21.92 22.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.546 1.154 . . . . 0.0 109.307 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . 0.434 ' CG ' ' O ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -92.95 50.04 1.51 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.408 1.067 . . . . 0.0 110.328 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.636 ' HB2' ' CE1' ' A' ' 30' ' ' HIS . 0.6 OUTLIER -131.25 -73.82 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.12 . . . . 0.0 109.333 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.665 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 0.9 OUTLIER -150.43 -66.18 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 109.324 179.936 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.665 ' CD1' ' O ' ' A' ' 25' ' ' ILE . 35.3 mm -151.75 47.85 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.273 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.647 ' N ' ' CE1' ' A' ' 30' ' ' HIS . 5.0 tt0 23.92 50.29 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.495 1.122 . . . . 0.0 110.258 179.947 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.815 ' O ' ' N ' ' A' ' 30' ' ' HIS . 1.1 ttt85 -172.61 -81.93 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.555 1.16 . . . . 0.0 110.294 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.621 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -27.97 -26.63 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 111.006 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.815 ' N ' ' O ' ' A' ' 28' ' ' ARG . 3.0 m80 -56.74 -35.97 69.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.433 1.083 . . . . 0.0 109.612 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.583 ' N ' ' O ' ' A' ' 28' ' ' ARG . 1.9 mt -74.94 -163.15 0.2 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 0.0 109.321 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.4 tpp180 -179.7 20.71 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.47 1.106 . . . . 0.0 110.31 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.491 ' O ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -57.92 -12.75 3.49 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 0.0 110.308 -179.988 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.453 ' CD1' ' C ' ' A' ' 34' ' ' TYR . 3.1 p90 -75.64 -4.35 39.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.932 -179.934 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -77.89 -16.86 57.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 110.276 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.491 ' CD2' ' O ' ' A' ' 33' ' ' GLN . 1.5 pp -81.28 -37.03 29.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.26 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.411 ' C ' ' O ' ' A' ' 36' ' ' LEU . 1.4 mt . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.398 1.061 . . . . 0.0 109.311 -179.934 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . 0.477 ' O ' ' N ' ' A' ' 19' ' ' PHE . 1.1 mtt-85 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.275 -0.269 . . . . 0.0 110.275 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.602 ' O ' ' N ' ' A' ' 20' ' ' ASN . 96.1 t -52.93 89.72 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 109.273 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.477 ' N ' ' O ' ' A' ' 17' ' ' ARG . 32.1 m-85 36.46 24.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 110.972 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.602 ' N ' ' O ' ' A' ' 18' ' ' VAL . 8.2 t-20 -94.62 -49.81 5.47 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -84.96 -38.36 19.4 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.26 -17.65 30.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 109.291 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 10.9 tpt180 -93.28 49.71 1.43 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.565 1.166 . . . . 0.0 110.32 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.514 ' HB3' ' CB ' ' A' ' 30' ' ' HIS . 0.7 OUTLIER -132.85 -76.38 0.49 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.308 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.519 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 6.5 mm -143.97 -57.66 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.765 ' HB ' ' HG3' ' A' ' 29' ' ' MET . 1.7 mp -158.84 41.34 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.242 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.632 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 2.4 tt0 41.25 32.86 0.22 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.255 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.678 ' CG ' ' N ' ' A' ' 29' ' ' MET . 4.7 ttt180 -176.35 -83.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 110.273 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.765 ' HG3' ' HB ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -40.99 -16.82 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.557 1.161 . . . . 0.0 111.012 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.632 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.6 OUTLIER -66.87 -26.52 66.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.66 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.617 ' N ' ' HD1' ' A' ' 30' ' ' HIS . 1.7 pt? -58.01 -170.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.428 1.08 . . . . 0.0 109.263 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.568 ' HD3' ' CE2' ' A' ' 34' ' ' TYR . 0.0 OUTLIER 175.71 21.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 179.975 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.482 ' CD ' ' N ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -55.25 -12.78 1.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 110.332 -179.979 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.568 ' CE2' ' HD3' ' A' ' 32' ' ' ARG . 1.0 OUTLIER -77.74 -8.93 58.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 111.028 179.937 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.46 ' HG2' ' CD ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -58.74 -154.35 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 110.279 -179.985 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.429 ' C ' ' O ' ' A' ' 35' ' ' GLU . 0.7 OUTLIER -37.26 -33.33 0.06 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.115 . . . . 0.0 109.27 -179.985 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.449 ' N ' ' O ' ' A' ' 35' ' ' GLU . 4.2 pp . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 109.357 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.341 -0.244 . . . . 0.0 110.341 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 16.5 t -65.52 -59.28 4.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.423 1.077 . . . . 0.0 109.307 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 6.6 m-30 -48.48 -21.13 0.5 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.54 1.15 . . . . 0.0 111.021 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 17.7 t-20 -66.47 -60.36 2.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.094 . . . . 0.0 109.309 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . 0.444 ' OD2' ' CE1' ' A' ' 30' ' ' HIS . 0.9 OUTLIER -75.94 -35.39 59.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 109.295 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.09 -20.36 6.42 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.445 1.09 . . . . 0.0 109.285 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.8 tpt180 -90.83 52.61 2.21 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.516 1.135 . . . . 0.0 110.307 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.537 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 1.3 m-20 -141.63 -79.84 0.25 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.221 -179.948 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.574 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 5.0 mm -145.35 -64.76 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.533 1.146 . . . . 0.0 109.27 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.574 ' CD1' ' O ' ' A' ' 25' ' ' ILE . 2.0 mm -142.73 25.25 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.133 . . . . 0.0 109.334 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.645 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 8.8 tt0 53.68 28.86 8.54 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 110.348 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.634 ' CG ' ' N ' ' A' ' 29' ' ' MET . 6.3 ttt180 -166.66 -87.31 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.531 1.144 . . . . 0.0 110.316 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.634 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -42.77 -14.98 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 110.959 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.592 ' N ' ' O ' ' A' ' 28' ' ' ARG . 6.6 p-80 -69.18 -28.05 66.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.62 179.951 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.542 ' CD1' ' NE2' ' A' ' 30' ' ' HIS . 0.2 OUTLIER -82.48 -168.76 2.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.313 179.985 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.424 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER 178.53 25.0 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 0.0 110.222 -179.968 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.839 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -76.81 -7.55 55.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 110.301 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 16.9 m-85 -83.03 39.53 0.65 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 110.951 -179.921 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.452 ' C ' ' N ' ' A' ' 37' ' ' LEU . 2.5 tt0 -58.35 -160.03 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.105 . . . . 0.0 110.275 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.496 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -40.57 -29.01 0.08 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.452 ' N ' ' C ' ' A' ' 35' ' ' GLU . 3.0 mt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.088 . . . . 0.0 109.304 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.339 -0.245 . . . . 0.0 110.339 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.4 ' O ' ' N ' ' A' ' 22' ' ' ALA . 29.5 m -55.3 -56.18 12.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.295 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 31.3 m-85 -52.07 -19.72 2.05 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.133 . . . . 0.0 111.019 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.431 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 13.0 t-20 -76.74 -55.61 5.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.575 1.172 . . . . 0.0 109.382 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 18.3 m-20 -76.1 -12.63 60.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.4 ' N ' ' O ' ' A' ' 18' ' ' VAL . . . -74.14 -20.14 60.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 109.335 179.926 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . 0.466 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -92.12 52.38 1.96 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.299 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.509 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 0.5 OUTLIER -136.73 -76.37 0.42 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.57 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 6.7 mm -143.71 -61.5 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 109.319 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.755 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 1.1 mp -154.25 28.69 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.509 1.131 . . . . 0.0 109.343 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.694 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 7.8 tt0 52.7 33.88 14.86 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.564 1.165 . . . . 0.0 110.295 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.644 ' CG ' ' N ' ' A' ' 29' ' ' MET . 0.6 OUTLIER -171.15 -84.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 110.288 179.936 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.689 ' CG ' ' HB ' ' A' ' 26' ' ' ILE . 2.3 ptp -44.99 -13.46 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 1.137 . . . . 0.0 110.978 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.711 ' HD1' ' N ' ' A' ' 31' ' ' LEU . 0.2 OUTLIER -68.53 -24.68 64.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.443 1.09 . . . . 0.0 109.509 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.711 ' N ' ' HD1' ' A' ' 30' ' ' HIS . 2.4 mt -82.7 -163.74 0.75 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.142 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.403 ' C ' ' N ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER 179.17 19.94 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 110.29 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.624 ' OE1' ' CG ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -53.98 -13.99 0.92 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.13 . . . . 0.0 110.262 -179.937 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.624 ' CG ' ' OE1' ' A' ' 33' ' ' GLN . 4.7 m-85 -73.7 48.08 0.26 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.539 1.149 . . . . 0.0 110.97 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.427 ' O ' ' N ' ' A' ' 37' ' ' LEU . 0.4 OUTLIER -57.16 -160.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 110.236 -179.992 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.453 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -40.76 -28.93 0.08 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.484 1.115 . . . . 0.0 109.331 -179.946 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.432 ' C ' ' O ' ' A' ' 36' ' ' LEU . 1.4 mt . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.113 . . . . 0.0 109.313 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . 0.461 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.349 -0.241 . . . . 0.0 110.349 . . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.466 ' CG2' ' OE1' ' A' ' 27' ' ' GLN . 7.6 p -45.74 -52.73 2.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 109.312 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 35.8 m-85 -48.11 -22.63 0.66 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.526 1.141 . . . . 0.0 111.024 179.937 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.461 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 14.5 t-20 -71.73 -57.25 4.52 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.43 1.081 . . . . 0.0 109.339 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . 0.605 ' O ' ' CD2' ' A' ' 30' ' ' HIS . 0.6 OUTLIER -72.77 -48.5 37.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.439 1.087 . . . . 0.0 109.278 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -48.1 -23.43 0.83 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . 0.403 ' N ' ' C ' ' A' ' 21' ' ' ASP . 4.3 tpt180 -90.52 48.92 1.6 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.493 1.121 . . . . 0.0 110.289 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.628 ' HB2' ' CD2' ' A' ' 30' ' ' HIS . 1.0 OUTLIER -124.33 -71.66 0.71 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.3 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.502 HG21 ' CD1' ' A' ' 26' ' ' ILE . 3.5 mp -151.81 -63.29 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 109.342 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.604 ' H ' ' HE1' ' A' ' 30' ' ' HIS . 1.3 mp -150.85 64.43 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.1 . . . . 0.0 109.34 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.838 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 18.7 tt0 20.94 54.57 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 110.269 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.698 ' H ' ' CE1' ' A' ' 30' ' ' HIS . 0.0 OUTLIER -178.86 -59.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.323 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.592 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.7 OUTLIER -46.72 -11.08 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.532 1.145 . . . . 0.0 110.967 -179.946 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.838 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -71.26 -31.44 67.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.601 179.968 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.489 ' CD2' ' OE1' ' A' ' 33' ' ' GLN . 0.3 OUTLIER -86.26 -166.65 1.6 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.311 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.424 ' CD ' ' HB2' ' A' ' 35' ' ' GLU . 0.0 OUTLIER 178.86 24.8 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.153 . . . . 0.0 110.253 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.852 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -79.65 -5.74 55.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 110.282 -179.986 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.464 ' CD1' ' C ' ' A' ' 34' ' ' TYR . 2.1 p90 -85.38 -15.18 43.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 0.0 111.031 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.507 ' C ' ' H ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -75.74 164.05 26.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.3 179.98 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.523 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 74.96 -39.73 0.42 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.302 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.507 ' H ' ' C ' ' A' ' 35' ' ' GLU . 1.7 mt . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.522 1.139 . . . . 0.0 109.342 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . 0.5 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 1.7 mmt180 . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.238 -0.282 . . . . 0.0 110.238 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 4.6 p -45.79 -55.61 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.629 1.206 . . . . 0.0 109.276 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 29.4 m-85 -49.73 -21.4 1.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 110.962 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.5 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 15.3 t-20 -72.77 -57.52 4.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.28 -179.92 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . 0.592 ' O ' ' CE1' ' A' ' 30' ' ' HIS . 0.6 OUTLIER -65.1 -37.98 89.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 109.34 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.74 -19.34 26.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.091 . . . . 0.0 109.315 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 2.0 tmt_? -93.43 50.78 1.52 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.158 . . . . 0.0 110.313 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.7 ' HB3' ' CD2' ' A' ' 30' ' ' HIS . 1.2 m-20 -131.23 -73.24 0.54 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.573 1.17 . . . . 0.0 109.29 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.63 ' O ' HD12 ' A' ' 26' ' ' ILE . 5.2 mm -142.58 -60.03 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.152 . . . . 0.0 109.28 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.648 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 2.1 mm -164.94 61.45 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 109.295 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.818 ' HA ' ' CE1' ' A' ' 30' ' ' HIS . 9.5 tt0 25.39 49.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.133 . . . . 0.0 110.278 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.689 ' O ' ' N ' ' A' ' 30' ' ' HIS . 3.2 ttt180 -177.76 -73.36 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.6 1.188 . . . . 0.0 110.288 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.616 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -35.8 -21.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.135 . . . . 0.0 111.011 -179.938 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.818 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -65.1 -33.52 76.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 109.556 -179.99 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.585 ' N ' ' O ' ' A' ' 28' ' ' ARG . 7.5 mt -82.86 -169.91 2.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.394 1.059 . . . . 0.0 109.273 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.621 ' HD2' ' N ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER 177.79 24.26 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 110.286 179.991 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.821 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -69.82 -7.44 39.9 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.493 1.12 . . . . 0.0 110.319 179.975 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 6.9 p90 -81.44 -2.94 51.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 111.041 179.929 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -77.58 -17.38 57.9 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.513 1.133 . . . . 0.0 110.27 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.417 ' O ' ' C ' ' A' ' 37' ' ' LEU . 0.7 OUTLIER -77.75 -39.25 44.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.577 1.173 . . . . 0.0 109.29 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.417 ' C ' ' O ' ' A' ' 36' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.137 . . . . 0.0 109.231 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . 0.458 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 110.274 -0.269 . . . . 0.0 110.274 . . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 18.9 t -49.7 -52.45 12.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.408 1.068 . . . . 0.0 109.285 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 14.0 m-85 -48.69 -22.02 0.71 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 0.0 111.029 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.458 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 15.7 t-20 -69.58 -58.53 3.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . 0.417 ' CB ' ' CD ' ' A' ' 27' ' ' GLN . 0.4 OUTLIER -71.22 -38.08 72.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 109.294 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.46 -18.04 16.38 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.587 1.179 . . . . 0.0 109.251 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 8.0 mtp180 -93.42 51.66 1.64 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 110.378 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.524 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 6.7 m-20 -137.16 -76.1 0.41 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.567 1.167 . . . . 0.0 109.344 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.582 ' O ' HG13 ' A' ' 26' ' ' ILE . 7.0 mm -144.07 -59.24 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.529 1.143 . . . . 0.0 109.239 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.985 ' H ' ' CE1' ' A' ' 30' ' ' HIS . 4.3 mp -158.6 26.45 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.459 1.099 . . . . 0.0 109.378 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.627 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 6.7 tt0 32.15 44.33 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.473 1.108 . . . . 0.0 110.343 -179.941 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.76 ' C ' ' H ' ' A' ' 30' ' ' HIS . 4.0 ttt180 -151.28 -79.99 0.11 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.433 1.083 . . . . 0.0 110.286 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.624 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 19.1 ptm -51.69 7.5 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.535 1.147 . . . . 0.0 110.995 -179.906 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.985 ' CE1' ' H ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -100.96 -21.23 15.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 0.0 109.645 179.928 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 11.6 mt -86.53 -168.55 2.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.234 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.459 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER 178.74 23.69 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.453 1.096 . . . . 0.0 110.256 179.951 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.813 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -74.19 -6.61 48.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.436 1.085 . . . . 0.0 110.276 -179.987 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.413 ' O ' ' O ' ' A' ' 35' ' ' GLU . 5.9 p90 -84.86 -3.49 58.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.465 1.103 . . . . 0.0 110.974 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.454 ' C ' ' N ' ' A' ' 37' ' ' LEU . 1.2 tt0 -58.15 -153.9 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.103 . . . . 0.0 110.34 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.455 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -39.77 -29.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 109.324 179.944 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.454 ' N ' ' C ' ' A' ' 35' ' ' GLU . 1.9 mt . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.439 1.087 . . . . 0.0 109.289 -179.993 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . 0.45 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.286 -0.264 . . . . 0.0 110.286 . . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 1.2 t -54.29 -54.21 23.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.433 1.083 . . . . 0.0 109.257 179.994 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 7.5 m-85 -48.94 -21.87 0.74 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.973 179.991 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.45 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 19.0 t-20 -66.21 -60.21 3.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.295 -179.972 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -49.82 -54.17 20.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 109.274 -179.949 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -52.59 -21.28 3.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 109.251 -179.967 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.01 56.14 3.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 110.338 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.501 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 4.5 m-20 -142.99 -76.8 0.25 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 0.0 109.373 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.591 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 3.3 mm -140.41 -61.46 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.258 179.965 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.729 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 1.2 mp -159.59 50.75 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.133 . . . . 0.0 109.283 179.984 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.701 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 4.8 tt0 30.95 41.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 110.247 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.651 ' CG ' ' N ' ' A' ' 29' ' ' MET . 4.5 ttt180 -171.27 -85.47 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.102 . . . . 0.0 110.288 179.965 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.651 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 5.4 ptp -44.49 -13.57 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.514 1.134 . . . . 0.0 110.981 -179.988 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.764 ' HD1' ' N ' ' A' ' 31' ' ' LEU . 0.1 OUTLIER -70.52 -21.77 62.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.673 179.975 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.764 ' N ' ' HD1' ' A' ' 30' ' ' HIS . 7.2 mt -93.65 -166.06 1.44 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.46 1.1 . . . . 0.0 109.271 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.469 ' CD ' ' HG3' ' A' ' 35' ' ' GLU . 0.0 OUTLIER -178.56 22.47 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.147 . . . . 0.0 110.315 -179.962 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.834 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -74.81 -4.64 38.92 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.548 1.155 . . . . 0.0 110.261 -179.95 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.443 ' O ' ' O ' ' A' ' 35' ' ' GLU . 0.9 OUTLIER -95.45 8.23 43.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 110.995 -179.974 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.469 ' HG3' ' CD ' ' A' ' 32' ' ' ARG . 0.6 OUTLIER -55.3 -160.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 110.227 -179.98 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.522 ' O ' ' C ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -39.87 -30.52 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.347 179.984 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.522 ' C ' ' O ' ' A' ' 36' ' ' LEU . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.351 179.929 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . 0.673 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.359 -0.237 . . . . 0.0 110.359 . . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.723 ' O ' ' N ' ' A' ' 20' ' ' ASN . 9.8 p 30.25 84.03 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 179.925 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.509 ' C ' ' O ' ' A' ' 18' ' ' VAL . 58.7 m-85 27.33 31.96 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.452 1.095 . . . . 0.0 111.018 -179.947 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.723 ' N ' ' O ' ' A' ' 18' ' ' VAL . 16.5 t-20 -105.35 -54.34 2.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 109.246 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . 0.475 ' OD1' ' N ' ' A' ' 22' ' ' ALA . 13.3 p30 -98.97 -24.9 14.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 -179.992 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.475 ' N ' ' OD1' ' A' ' 21' ' ' ASP . . . -76.36 -18.69 58.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.277 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.7 ttt-85 -94.66 44.76 1.11 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 110.325 179.977 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.495 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 2.7 m-20 -118.58 -71.74 0.72 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.507 1.129 . . . . 0.0 109.255 -180.0 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.496 HG21 ' CD1' ' A' ' 26' ' ' ILE . 1.4 mp -157.98 -62.85 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 -179.99 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.69 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 1.5 mp -154.27 38.35 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.464 1.103 . . . . 0.0 109.353 179.955 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.653 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 8.0 tt0 39.05 34.62 0.1 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.111 . . . . 0.0 110.267 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.666 ' CG ' ' N ' ' A' ' 29' ' ' MET . 3.7 ttt180 -163.99 -86.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 110.252 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.666 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -44.0 -14.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.405 1.066 . . . . 0.0 111.001 -179.975 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.574 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 7.5 p-80 -70.87 -24.54 62.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.546 1.154 . . . . 0.0 109.578 -179.956 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.547 ' CD1' ' NE2' ' A' ' 33' ' ' GLN . 1.7 pt? -57.26 -161.44 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.121 . . . . 0.0 109.237 -179.916 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.524 ' N ' ' HG ' ' A' ' 31' ' ' LEU . 5.2 tpp180 -179.37 17.19 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.263 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.662 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -43.48 -20.65 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.477 1.11 . . . . 0.0 110.307 179.961 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.495 ' N ' ' C ' ' A' ' 32' ' ' ARG . 5.5 m-85 -61.74 -12.42 16.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.431 1.082 . . . . 0.0 111.014 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.523 ' C ' ' H ' ' A' ' 37' ' ' LEU . 3.2 tt0 -77.87 163.73 25.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 110.308 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.527 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 74.78 -39.74 0.42 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.25 179.949 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.523 ' H ' ' C ' ' A' ' 35' ' ' GLU . 1.7 mt . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.482 1.114 . . . . 0.0 109.332 179.97 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . 0.52 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.317 -0.253 . . . . 0.0 110.317 . . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.493 ' O ' ' CB ' ' A' ' 22' ' ' ALA . 0.3 OUTLIER -54.05 -73.29 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.346 179.984 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.467 ' HA ' ' CG ' ' A' ' 23' ' ' ARG . 31.6 m-85 -49.61 -18.52 0.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.13 . . . . 0.0 110.966 179.962 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.52 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 14.1 t-20 -57.99 -64.94 0.74 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.349 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . 0.426 ' C ' ' N ' ' A' ' 23' ' ' ARG . 1.5 m-20 -114.46 -38.75 3.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.439 1.087 . . . . 0.0 109.276 179.99 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.493 ' CB ' ' O ' ' A' ' 18' ' ' VAL . . . -43.22 -27.65 0.25 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.553 1.158 . . . . 0.0 109.264 -179.894 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . 0.467 ' CG ' ' HA ' ' A' ' 19' ' ' PHE . 10.6 mmt85 -88.95 38.62 0.89 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.517 1.135 . . . . 0.0 110.274 -179.966 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.621 ' CG ' ' CD2' ' A' ' 30' ' ' HIS . 1.3 m-20 -104.58 -76.24 0.6 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 -179.976 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.572 ' CD1' ' O ' ' A' ' 24' ' ' ASP . 14.5 mm -147.61 -58.4 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.334 179.936 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.591 ' HB ' ' HG3' ' A' ' 29' ' ' MET . 12.3 mm -135.19 23.74 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 109.273 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.501 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 6.0 tt0 55.95 17.51 2.61 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.522 1.139 . . . . 0.0 110.314 -179.972 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.646 ' CG ' ' N ' ' A' ' 29' ' ' MET . 1.6 ttt180 -177.72 -75.0 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 0.0 110.25 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.646 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.3 OUTLIER -44.48 -12.42 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.494 1.121 . . . . 0.0 111.013 179.962 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.621 ' CD2' ' CG ' ' A' ' 24' ' ' ASP . 18.9 p-80 -68.04 -29.32 68.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 109.507 -179.931 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.497 ' HG ' ' N ' ' A' ' 32' ' ' ARG . 5.4 tp -96.57 -90.58 0.25 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.15 . . . . 0.0 109.357 179.967 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.71 ' C ' ' H ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER 179.42 -29.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 110.244 179.998 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.742 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER 53.88 -2.88 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.549 1.155 . . . . 0.0 110.339 -179.929 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.71 ' H ' ' C ' ' A' ' 32' ' ' ARG . 8.2 p90 9.35 66.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.155 . . . . 0.0 110.972 179.96 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.508 ' N ' ' O ' ' A' ' 33' ' ' GLN . 1.7 tt0 -58.42 -159.81 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.482 1.114 . . . . 0.0 110.309 179.951 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.438 ' C ' ' O ' ' A' ' 35' ' ' GLU . 0.7 OUTLIER -36.75 -33.81 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.315 179.961 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.456 ' N ' ' O ' ' A' ' 35' ' ' GLU . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.304 -179.977 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . 0.535 ' O ' ' N ' ' A' ' 19' ' ' PHE . 6.1 mmt180 . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.27 -0.27 . . . . 0.0 110.27 . . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.615 ' O ' ' N ' ' A' ' 20' ' ' ASN . 11.3 p -35.03 94.2 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 O-C-N 124.512 1.133 . . . . 0.0 109.233 -179.976 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.535 ' N ' ' O ' ' A' ' 17' ' ' ARG . 52.1 m-85 33.84 27.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 110.989 179.989 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.615 ' N ' ' O ' ' A' ' 18' ' ' VAL . 11.7 t-20 -100.11 -55.42 2.63 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 179.998 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -59.69 -38.18 80.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.135 . . . . 0.0 109.332 -179.995 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -61.49 -19.52 62.16 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.556 1.16 . . . . 0.0 109.344 179.946 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 23.7 mtt180 -92.73 53.79 2.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.563 1.164 . . . . 0.0 110.257 -179.98 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.529 ' HB3' ' CB ' ' A' ' 30' ' ' HIS . 2.7 m-20 -137.76 -74.8 0.4 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 109.333 179.962 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.602 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 0.7 OUTLIER -150.31 -63.94 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 179.968 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.704 ' HB ' ' CG ' ' A' ' 29' ' ' MET . 48.6 mm -149.83 40.81 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.332 179.986 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.707 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 3.6 tt0 37.92 39.25 0.22 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 110.306 -179.999 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.681 ' CG ' ' N ' ' A' ' 29' ' ' MET . 1.3 ttt85 -171.81 -88.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.432 1.083 . . . . 0.0 110.28 -179.987 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.704 ' CG ' ' HB ' ' A' ' 26' ' ' ILE . 1.7 ptp -40.24 -16.71 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.526 1.142 . . . . 0.0 111.009 179.988 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.707 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.3 OUTLIER -65.84 -25.52 67.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.141 . . . . 0.0 109.577 -179.984 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.691 ' N ' ' HD1' ' A' ' 30' ' ' HIS . 1.5 pt? -60.61 -170.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.112 . . . . 0.0 109.238 -179.938 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.58 ' HD3' ' CE2' ' A' ' 34' ' ' TYR . 0.0 OUTLIER 174.34 20.83 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.321 -179.959 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.497 ' CD ' ' N ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -51.3 -15.36 0.37 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 110.319 179.994 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.58 ' CE2' ' HD3' ' A' ' 32' ' ' ARG . 0.9 OUTLIER -79.64 2.07 23.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.959 -179.975 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.471 ' O ' ' N ' ' A' ' 37' ' ' LEU . 0.2 OUTLIER -57.2 -155.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.15 . . . . 0.0 110.285 -179.993 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.453 ' C ' ' O ' ' A' ' 35' ' ' GLU . 1.1 pp -36.37 -33.59 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.286 -179.941 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.471 ' N ' ' O ' ' A' ' 35' ' ' GLU . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.148 . . . . 0.0 109.299 179.985 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 2.4 mtt180 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 0 0 . 1 . 025 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 2.9 t -74.81 -55.95 10.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.427 1.08 . . . . 0.0 109.283 -179.979 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.458 ' CD1' ' N ' ' A' ' 19' ' ' PHE . 3.9 m-30 -52.59 -19.33 2.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.155 . . . . 0.0 111.012 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 12.5 t-20 -75.23 -56.68 4.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.461 1.101 . . . . 0.0 109.282 -179.986 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -58.86 -33.9 71.0 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.551 1.157 . . . . 0.0 109.331 179.942 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.416 ' HA ' ' HB2' ' A' ' 27' ' ' GLN . . . -59.32 -16.09 20.03 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.463 1.102 . . . . 0.0 109.339 179.949 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.32 46.24 1.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.434 1.084 . . . . 0.0 110.303 -179.957 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.608 ' CB ' ' CD2' ' A' ' 30' ' ' HIS . 7.1 m-20 -130.93 -80.68 0.53 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 0.0 109.283 -179.97 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.636 ' HB ' ' HB3' ' A' ' 30' ' ' HIS . 4.6 mp -156.61 -58.52 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.358 -179.954 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.669 ' HB ' ' HG3' ' A' ' 29' ' ' MET . 15.4 mm -137.0 33.37 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 109.364 179.919 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.562 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 2.5 tt0 40.42 26.38 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 110.324 -179.959 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.621 ' CG ' ' N ' ' A' ' 29' ' ' MET . 3.6 ttt180 -176.48 -77.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 110.334 -179.975 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.669 ' HG3' ' HB ' ' A' ' 26' ' ' ILE . 0.4 OUTLIER -44.04 -13.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.12 . . . . 0.0 111.035 179.999 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.636 ' HB3' ' HB ' ' A' ' 25' ' ' ILE . 1.8 p80 -67.53 -30.75 70.49 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.474 1.109 . . . . 0.0 109.548 -179.931 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.525 ' N ' ' HD1' ' A' ' 30' ' ' HIS . 1.7 mt -76.67 -162.5 0.26 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -179.974 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.61 20.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.413 1.071 . . . . 0.0 110.363 179.969 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.404 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -57.8 -12.83 3.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.581 1.175 . . . . 0.0 110.294 -179.968 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.597 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.8 p90 -89.04 31.2 0.88 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.11 . . . . 0.0 111.007 179.964 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.456 ' C ' ' N ' ' A' ' 37' ' ' LEU . 1.7 tt0 -57.74 -158.97 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.142 . . . . 0.0 110.271 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.462 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -42.81 -26.93 0.15 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.504 1.127 . . . . 0.0 109.335 179.994 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.456 ' N ' ' C ' ' A' ' 35' ' ' GLU . 2.1 mt . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.57 1.169 . . . . 0.0 109.341 179.924 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . 0.491 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.339 -0.245 . . . . 0.0 110.339 . . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.428 ' CG2' ' HD2' ' A' ' 17' ' ' ARG . 73.4 t -56.57 -68.2 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.435 1.084 . . . . 0.0 109.296 179.979 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 38.1 m-85 -47.61 -20.16 0.24 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 110.989 -179.949 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.491 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 13.6 t-20 -60.62 -55.05 37.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.546 1.154 . . . . 0.0 109.275 179.967 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . 0.586 ' O ' ' CE1' ' A' ' 30' ' ' HIS . 1.1 p30 -89.54 -29.28 19.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 109.282 -179.946 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.05 -21.2 7.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.28 -179.965 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . 0.434 ' CG ' ' O ' ' A' ' 20' ' ' ASN . 0.8 OUTLIER -92.55 52.81 1.95 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.16 . . . . 0.0 110.286 179.979 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.738 ' HB2' ' CE1' ' A' ' 30' ' ' HIS . 1.3 m-20 -136.19 -75.54 0.43 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.544 1.153 . . . . 0.0 109.236 179.946 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.671 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 4.8 mm -143.8 -66.51 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.287 -179.954 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.671 ' CD1' ' O ' ' A' ' 25' ' ' ILE . 20.5 mm -149.76 57.49 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.138 . . . . 0.0 109.258 -179.942 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.825 ' HA ' ' CE1' ' A' ' 30' ' ' HIS . 5.4 tt0 25.08 49.81 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 110.299 -179.964 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.768 ' O ' ' N ' ' A' ' 30' ' ' HIS . 3.7 ttt180 -177.56 -79.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.596 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -30.3 -25.45 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.943 -179.965 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.825 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -58.96 -35.95 74.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 109.601 -179.981 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.588 ' N ' ' O ' ' A' ' 28' ' ' ARG . 0.2 OUTLIER -77.5 -169.52 1.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 179.948 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.625 ' HD2' ' N ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER 177.55 24.77 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.538 1.149 . . . . 0.0 110.311 179.996 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.819 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -73.42 -6.89 49.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.338 179.952 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 6.9 p90 -85.46 14.16 5.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.975 179.931 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 3.9 tt0 -69.68 -16.17 63.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 -179.968 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.497 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -111.18 -18.11 13.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.549 1.156 . . . . 0.0 109.277 -179.965 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.413 ' C ' ' O ' ' A' ' 36' ' ' LEU . 1.6 mt . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.527 1.142 . . . . 0.0 109.341 -179.984 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . 0.67 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 5.8 ptt180 . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.674 ' O ' ' N ' ' A' ' 20' ' ' ASN . 61.3 t 32.73 81.53 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.47 1.106 . . . . 0.0 109.308 -179.982 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.479 ' C ' ' O ' ' A' ' 18' ' ' VAL . 19.8 m-85 30.73 29.31 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.456 1.097 . . . . 0.0 111.028 179.977 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.674 ' N ' ' O ' ' A' ' 18' ' ' VAL . 13.5 t-20 -107.17 -54.95 2.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.238 -179.973 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . 0.566 ' O ' ' CE1' ' A' ' 30' ' ' HIS . 1.1 m-20 -81.33 -58.74 2.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.361 -179.995 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.06 -19.61 7.56 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 179.949 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.3 ttt85 -92.39 52.81 1.98 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.514 1.134 . . . . 0.0 110.253 -179.985 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.672 ' HB3' ' CD2' ' A' ' 30' ' ' HIS . 0.9 OUTLIER -134.72 -73.67 0.47 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.564 1.165 . . . . 0.0 109.319 179.956 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.577 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 3.6 mm -143.08 -61.42 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 -179.981 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.632 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 1.5 mp -161.58 60.02 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.854 ' HA ' ' CE1' ' A' ' 30' ' ' HIS . 8.6 tt0 26.31 49.63 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.155 . . . . 0.0 110.316 -179.969 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.692 ' O ' ' N ' ' A' ' 30' ' ' HIS . 3.3 ttt180 -178.25 -73.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 110.337 -179.982 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.617 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.3 OUTLIER -35.78 -20.98 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.554 1.158 . . . . 0.0 110.942 -179.94 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.854 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -64.55 -32.51 74.18 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.126 . . . . 0.0 109.693 179.931 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.551 ' C ' ' CD1' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -53.84 -171.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 0.0 109.336 179.93 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.602 ' HD2' ' N ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER 176.68 23.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 1.152 . . . . 0.0 110.269 179.997 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.766 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -68.51 -7.91 36.52 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.151 . . . . 0.0 110.291 179.988 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.421 ' O ' ' O ' ' A' ' 35' ' ' GLU . 8.2 m-85 -73.54 0.15 13.4 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 111.013 -179.983 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.471 ' O ' ' N ' ' A' ' 37' ' ' LEU . 2.4 tt0 -57.85 -155.18 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 110.293 -179.972 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.449 ' O ' ' C ' ' A' ' 37' ' ' LEU . 1.1 pp -36.1 -33.88 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 179.975 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.471 ' N ' ' O ' ' A' ' 35' ' ' GLU . 1.3 mt . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.513 1.133 . . . . 0.0 109.39 179.978 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . 0.46 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 30.7 m -54.77 -54.61 21.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 -179.985 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 10.9 m-85 -50.06 -21.01 1.1 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.439 1.087 . . . . 0.0 110.99 179.991 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.46 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 19.4 t-20 -65.95 -60.84 2.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 20.3 m-20 -54.26 -42.83 70.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 179.954 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.55 -18.11 38.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.59 1.182 . . . . 0.0 109.311 -179.981 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.38 52.45 1.93 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 110.325 179.975 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.693 ' HB2' ' CE1' ' A' ' 30' ' ' HIS . 0.5 OUTLIER -139.65 -77.53 0.33 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.474 1.109 . . . . 0.0 109.272 -179.999 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.638 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 3.5 mp -147.75 -64.85 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.351 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.638 ' CD1' ' O ' ' A' ' 25' ' ' ILE . 23.4 mm -148.45 48.32 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.278 -179.979 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.669 ' N ' ' CE1' ' A' ' 30' ' ' HIS . 4.2 tt0 23.1 49.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.12 . . . . 0.0 110.309 179.988 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.889 ' O ' ' N ' ' A' ' 30' ' ' HIS . 5.9 ttt180 -173.69 -87.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 110.265 -179.986 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.623 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -22.3 -30.31 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.479 1.112 . . . . 0.0 111.04 -179.972 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.889 ' N ' ' O ' ' A' ' 28' ' ' ARG . 1.8 m170 -53.2 -36.92 61.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.584 -179.997 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.617 ' N ' ' O ' ' A' ' 28' ' ' ARG . 2.0 mt -75.68 -164.19 0.33 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 179.956 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.685 ' C ' ' H ' ' A' ' 34' ' ' TYR . 10.4 tpp180 -177.43 -27.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 110.278 179.939 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.644 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER 55.77 -4.47 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.484 1.115 . . . . 0.0 110.329 -179.958 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.685 ' H ' ' C ' ' A' ' 32' ' ' ARG . 2.6 m-30 -62.82 -11.46 18.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 110.973 -179.966 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.514 ' C ' ' H ' ' A' ' 37' ' ' LEU . 0.7 OUTLIER -75.17 163.85 27.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.415 1.072 . . . . 0.0 110.258 -179.981 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.532 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 74.83 -39.66 0.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 109.306 179.963 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.514 ' H ' ' C ' ' A' ' 35' ' ' GLU . 1.7 mt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.321 -179.992 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.0 mmt180 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.375 -0.231 . . . . 0.0 110.375 . . . . . . . . . 0 0 . 1 . 029 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 42.8 t -54.23 -63.54 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.541 1.151 . . . . 0.0 109.269 -179.943 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.475 ' N ' ' CD1' ' A' ' 19' ' ' PHE . 3.3 m-30 -51.77 -19.44 1.66 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.092 . . . . 0.0 110.964 -179.945 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 14.8 t-20 -74.73 -56.97 4.23 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.115 . . . . 0.0 109.274 -179.972 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -58.12 -42.85 86.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 109.255 -179.943 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -62.1 -19.59 63.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.256 -179.968 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.4 mmt85 -91.55 52.48 2.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 110.335 -179.969 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.513 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 0.7 OUTLIER -136.12 -76.56 0.43 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.505 1.128 . . . . 0.0 109.348 179.985 . . . . . . . . 3 3 . 1 . 029 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.591 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 2.9 mm -141.85 -61.95 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.413 1.07 . . . . 0.0 109.276 -179.983 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.726 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 1.2 mp -159.8 50.49 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.303 -179.984 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.708 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 3.7 tt0 31.22 41.33 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.495 1.122 . . . . 0.0 110.366 -179.996 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.675 ' CG ' ' N ' ' A' ' 29' ' ' MET . 3.1 ttt180 -171.35 -85.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 110.339 -179.943 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.675 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 5.7 ptp -44.39 -13.87 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 110.996 179.999 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.76 ' HD1' ' N ' ' A' ' 31' ' ' LEU . 0.1 OUTLIER -70.14 -21.61 63.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 0.0 109.56 -179.961 . . . . . . . . 3 3 . 1 . 029 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.76 ' N ' ' HD1' ' A' ' 30' ' ' HIS . 0.2 OUTLIER -59.16 -161.16 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.587 1.18 . . . . 0.0 109.236 179.979 . . . . . . . . 3 3 . 1 . 029 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.489 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.1 OUTLIER 175.79 24.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 110.315 179.976 . . . . . . . . 3 3 . 1 . 029 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.777 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -73.51 -7.17 50.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.32 179.984 . . . . . . . . 3 3 . 1 . 029 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.511 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.3 p90 -89.33 26.45 1.66 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 110.977 179.996 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.436 ' O ' ' N ' ' A' ' 37' ' ' LEU . 1.6 tt0 -56.67 -162.63 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 110.257 179.968 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.434 ' C ' ' O ' ' A' ' 35' ' ' GLU . 0.7 OUTLIER -37.44 -33.57 0.07 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 109.332 -179.945 . . . . . . . . 3 3 . 1 . 029 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.436 ' N ' ' O ' ' A' ' 35' ' ' GLU . 4.5 pp . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.589 1.181 . . . . 0.0 109.306 179.979 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . 0.499 ' O ' ' N ' ' A' ' 19' ' ' PHE . 2.1 mtt85 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.316 -0.253 . . . . 0.0 110.316 . . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.631 ' O ' ' N ' ' A' ' 20' ' ' ASN . 6.4 p -37.27 96.32 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 109.263 179.997 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.499 ' N ' ' O ' ' A' ' 17' ' ' ARG . 14.7 m-85 33.84 27.3 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.548 1.155 . . . . 0.0 110.912 179.919 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.631 ' N ' ' O ' ' A' ' 18' ' ' VAL . 6.9 t-20 -89.35 -45.14 9.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.273 179.952 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -62.27 -47.07 85.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.562 1.163 . . . . 0.0 109.323 -179.963 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -58.85 -19.1 38.6 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.122 . . . . 0.0 109.288 179.947 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.56 49.13 1.44 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.571 1.17 . . . . 0.0 110.272 -179.943 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.518 ' HB3' ' CB ' ' A' ' 30' ' ' HIS . 0.5 OUTLIER -128.99 -74.21 0.57 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 0.0 109.326 179.959 . . . . . . . . 3 3 . 1 . 030 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.481 ' CG2' HD12 ' A' ' 26' ' ' ILE . 1.8 mp -149.93 -63.17 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.542 0 O-C-N 124.493 1.121 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.705 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 1.4 mp -154.85 41.4 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 179.991 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.663 ' HA ' ' CD2' ' A' ' 30' ' ' HIS . 4.4 tt0 39.65 37.64 0.34 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.424 1.077 . . . . 0.0 110.28 179.994 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.67 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.8 ttt180 -170.26 -86.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.103 . . . . 0.0 110.315 179.978 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.704 ' CG ' ' HB ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -41.14 -16.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 110.992 -179.979 . . . . . . . . 3 3 . 1 . 030 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.698 ' HD1' ' N ' ' A' ' 31' ' ' LEU . 0.2 OUTLIER -65.17 -25.49 67.75 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.449 1.093 . . . . 0.0 109.571 179.994 . . . . . . . . 3 3 . 1 . 030 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.698 ' N ' ' HD1' ' A' ' 30' ' ' HIS . 2.1 mt -81.26 -163.65 0.64 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.448 1.092 . . . . 0.0 109.323 179.994 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.63 20.59 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 0.0 110.289 179.972 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.4 ' NE2' ' H ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -57.14 -13.13 2.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 110.287 -179.945 . . . . . . . . 3 3 . 1 . 030 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.519 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.4 p90 -88.98 25.76 1.73 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.465 1.103 . . . . 0.0 111.041 179.937 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.452 ' C ' ' N ' ' A' ' 37' ' ' LEU . 0.3 OUTLIER -57.17 -160.37 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.327 -179.969 . . . . . . . . 3 3 . 1 . 030 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.498 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -40.47 -29.13 0.08 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.519 1.137 . . . . 0.0 109.258 179.996 . . . . . . . . 3 3 . 1 . 030 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.452 ' N ' ' C ' ' A' ' 35' ' ' GLU . 4.0 pp . . . . . 0 C--N 1.326 -0.436 0 O-C-N 124.477 1.111 . . . . 0.0 109.379 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 63.1 mtt-85 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.284 -0.265 . . . . 0.0 110.284 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.47 ' HB2' ' CG1' ' A' ' 5' ' ' ILE . 0.6 OUTLIER -100.78 70.96 1.43 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.143 . . . . 0.0 110.301 179.975 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.413 ' H ' ' CD1' ' A' ' 3' ' ' ILE . 0.1 OUTLIER -94.06 2.64 9.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.431 1.082 . . . . 0.0 109.332 179.916 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.7 mtpp -98.77 11.23 39.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.521 1.138 . . . . 0.0 109.215 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.619 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 4.0 mm -83.62 -9.88 11.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.43 1.081 . . . . 0.0 109.304 179.945 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.619 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 16.3 m95 -129.86 -47.78 1.14 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.147 . . . . 0.0 108.009 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -69.65 -4.99 21.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.0 111.033 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -129.28 32.75 4.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.253 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -115.03 98.68 6.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.136 . . . . 0.0 109.293 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.501 ' O ' ' CH2' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -169.0 -36.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.264 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.562 ' HA ' ' CZ2' ' A' ' 14' ' ' TRP . 0.2 OUTLIER -66.12 -21.58 66.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.14 . . . . 0.0 110.298 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 28.9 mtp -82.02 9.34 8.56 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.439 1.087 . . . . 0.0 111.048 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.569 ' HB2' ' CE3' ' A' ' 14' ' ' TRP . 0.2 OUTLIER -86.75 -50.04 7.04 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.102 . . . . 0.0 109.317 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.569 ' CE3' ' HB2' ' A' ' 13' ' ' LYS . 1.4 p90 -90.12 -6.84 54.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 107.97 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.545 ' C ' ' O ' ' A' ' 14' ' ' TRP . 83.1 mttt 29.21 68.41 0.09 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.456 1.097 . . . . 0.0 109.297 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -167.89 33.1 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.446 1.091 . . . . 0.0 109.327 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.483 ' HB2' ' CG ' ' A' ' 11' ' ' ARG . 23.3 mmt-85 -149.72 -45.57 0.13 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.326 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER -47.41 -45.84 9.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.247 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 19.3 m-85 -53.31 -21.43 5.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 111.022 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 11.7 t-20 -78.2 -54.48 6.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.357 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -66.01 -43.75 86.8 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.556 1.16 . . . . 0.0 109.321 179.926 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.3 -19.41 14.19 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.414 1.071 . . . . 0.0 109.34 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -91.71 55.05 2.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 110.313 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.517 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 2.7 m-20 -142.05 -76.96 0.27 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.344 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.517 ' CD1' ' O ' ' A' ' 24' ' ' ASP . 12.4 mm -143.51 -60.68 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.643 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 3.2 mp -155.5 31.18 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.117 . . . . 0.0 109.243 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.639 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 7.4 tt0 47.98 32.51 2.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 110.276 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.658 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.7 ttt180 -165.37 -86.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.399 1.062 . . . . 0.0 110.372 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.658 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 4.8 ptm -45.03 -13.32 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 0.0 111.019 179.93 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.569 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 6.8 p-80 -69.94 -27.53 64.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.577 -179.934 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 2.3 mt -79.24 -163.69 0.53 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.337 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.405 ' HD2' ' CE2' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -179.9 20.95 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 110.373 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.403 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -57.64 -12.91 3.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.151 . . . . 0.0 110.321 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.505 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 2.0 p90 -75.6 -10.7 59.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.484 1.115 . . . . 0.0 110.984 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.545 ' O ' ' CG ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -76.96 157.49 31.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 110.271 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.545 ' CG ' ' O ' ' A' ' 35' ' ' GLU . 0.2 OUTLIER 82.34 -38.49 0.1 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.268 179.931 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.493 ' N ' ' HG ' ' A' ' 36' ' ' LEU . 2.2 mt . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.432 1.082 . . . . 0.0 109.281 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 6.5 mtt180 . . . . . 0 N--CA 1.452 -0.363 0 N-CA-C 110.313 -0.255 . . . . 0.0 110.313 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.458 ' HB3' ' CD1' ' A' ' 5' ' ' ILE . 1.5 mm-40 54.76 49.76 17.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 110.344 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.418 ' H ' ' CD1' ' A' ' 3' ' ' ILE . 0.1 OUTLIER -94.83 2.77 9.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.532 1.145 . . . . 0.0 109.257 -179.984 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.52 ' HA ' ' CE2' ' A' ' 6' ' ' TRP . 9.8 mtpp -94.46 7.78 44.35 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.315 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.458 ' CD1' ' HB3' ' A' ' 2' ' ' GLN . 11.0 mt -96.75 44.67 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 109.303 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.52 ' CE2' ' HA ' ' A' ' 4' ' ' LYS . 1.3 m-90 -52.8 -37.18 59.48 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.028 -1.101 . . . . 0.0 108.028 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.4 ' O ' ' CB ' ' A' ' 8' ' ' GLN . 0.2 OUTLIER -86.85 42.34 1.01 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 110.994 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.447 ' CB ' HG23 ' A' ' 5' ' ' ILE . 0.0 OUTLIER 167.69 42.61 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.116 . . . . 0.0 110.316 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.403 ' ND2' ' HB ' ' A' ' 5' ' ' ILE . 0.5 OUTLIER -130.06 103.43 6.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.276 -179.99 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.467 ' CZ ' ' HB2' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 177.2 -34.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 110.329 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.467 ' HB2' ' CZ ' ' A' ' 10' ' ' ARG . 1.5 tpt180 -63.4 -11.9 26.58 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.57 1.169 . . . . 0.0 110.383 179.93 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.31 6.16 12.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 1.086 . . . . 0.0 110.978 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -101.3 -70.27 0.75 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.343 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.429 ' CZ3' ' O ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -91.7 43.4 1.14 Allowed 'General case' 0 C--N 1.326 -0.446 0 N-CA-C 107.942 -1.133 . . . . 0.0 107.942 -180.0 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.42 115.85 2.52 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.464 1.103 . . . . 0.0 109.321 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.88 31.53 1.39 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.554 1.159 . . . . 0.0 109.298 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.426 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 4.0 mmt180 -122.17 -41.31 2.43 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.553 1.158 . . . . 0.0 110.293 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 13.1 p -51.51 -52.07 22.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.512 1.132 . . . . 0.0 109.333 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 9.7 m-85 -48.6 -22.35 0.74 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.532 1.145 . . . . 0.0 110.979 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.426 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 15.3 t-20 -69.76 -58.21 4.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.273 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 10.2 m-20 -50.12 -54.79 18.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.289 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -53.77 -20.27 5.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.2 ttt180 -89.71 52.68 2.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 110.355 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.532 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 1.1 m-20 -141.21 -80.01 0.25 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.109 . . . . 0.0 109.305 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.571 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 4.9 mm -145.39 -64.93 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 179.927 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.571 ' CD1' ' O ' ' A' ' 25' ' ' ILE . 1.9 mm -142.62 25.62 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 0.0 109.298 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.646 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 4.5 tt0 53.34 29.01 8.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.278 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.678 ' CG ' ' N ' ' A' ' 29' ' ' MET . 1.3 ttt85 -166.54 -87.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 110.364 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.678 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -42.78 -15.03 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 0.0 110.989 179.95 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.578 ' N ' ' O ' ' A' ' 28' ' ' ARG . 7.0 p-80 -69.86 -27.2 64.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 109.617 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.452 ' O ' ' NH1' ' A' ' 32' ' ' ARG . 8.0 mt -84.22 -166.67 1.5 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 0.0 109.299 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.452 ' NH1' ' O ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -179.25 22.79 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.551 1.157 . . . . 0.0 110.309 -179.943 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.815 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -74.46 -6.45 48.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.145 . . . . 0.0 110.33 179.974 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.606 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 4.8 p90 -88.61 36.02 0.79 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.124 . . . . 0.0 111.005 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.425 ' C ' ' N ' ' A' ' 37' ' ' LEU . 2.9 tt0 -57.64 -158.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.346 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.466 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -43.65 -26.66 0.25 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.516 1.135 . . . . 0.0 109.348 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.433 ' C ' ' O ' ' A' ' 36' ' ' LEU . 1.6 mt . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 0.0 109.309 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 6.6 mtt180 . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.307 -0.257 . . . . 0.0 110.307 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.484 ' O ' ' CG ' ' A' ' 8' ' ' GLN . 2.5 mt-30 50.11 52.13 15.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 110.27 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.453 ' O ' ' ND2' ' A' ' 9' ' ' ASN . 0.1 OUTLIER -98.03 5.9 9.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.493 1.121 . . . . 0.0 109.335 179.919 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.432 ' HA ' ' ND2' ' A' ' 9' ' ' ASN . 0.0 OUTLIER -114.21 23.01 13.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.435 1.085 . . . . 0.0 109.309 179.955 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.512 ' O ' ' N ' ' A' ' 7' ' ' PHE . 2.6 mm -91.32 23.49 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.336 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.456 ' CD1' ' C ' ' A' ' 5' ' ' ILE . 0.6 OUTLIER 63.26 -77.36 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.467 1.105 . . . . 0.0 108.022 -179.932 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.512 ' N ' ' O ' ' A' ' 5' ' ' ILE . 5.0 m-85 -63.58 -8.99 11.21 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.574 1.171 . . . . 0.0 110.999 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.484 ' CG ' ' O ' ' A' ' 2' ' ' GLN . 5.2 tt0 -111.33 14.2 21.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.435 1.085 . . . . 0.0 110.275 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.453 ' ND2' ' O ' ' A' ' 3' ' ' ILE . 0.5 OUTLIER -91.83 -69.47 0.74 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.554 1.159 . . . . 0.0 109.263 179.969 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.448 ' NH2' ' O ' ' A' ' 6' ' ' TRP . 0.0 OUTLIER -122.88 -3.53 8.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 110.336 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.43 ' O ' ' CG ' ' A' ' 11' ' ' ARG . 0.1 OUTLIER -90.92 -7.34 52.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 110.275 179.979 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.449 ' CG ' ' HG3' ' A' ' 8' ' ' GLN . 0.0 OUTLIER -79.88 0.79 29.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.957 -179.949 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 175.41 69.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.337 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . . . . . . . . . 39.1 p90 -77.52 57.0 1.49 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 108.043 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.449 ' HB3' ' CZ ' ' A' ' 19' ' ' PHE . 32.0 mttt -152.07 25.38 0.63 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.562 1.164 . . . . 0.0 109.3 -179.948 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.41 55.85 2.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.563 1.164 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.45 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.7 OUTLIER -176.21 -40.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.099 . . . . 0.0 110.331 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 81.4 t -51.57 -52.21 22.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.579 1.174 . . . . 0.0 109.321 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.449 ' CZ ' ' HB3' ' A' ' 15' ' ' LYS . 5.7 m-30 -49.03 -21.9 0.79 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 111.008 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.45 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 16.7 t-20 -68.55 -59.07 3.41 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.308 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -52.32 -49.59 63.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.531 1.145 . . . . 0.0 109.355 179.895 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.0 -18.6 14.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.124 . . . . 0.0 109.348 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.1 53.65 2.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 110.335 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.512 ' HB3' ' CB ' ' A' ' 30' ' ' HIS . 0.5 OUTLIER -141.15 -77.76 0.28 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.354 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.614 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 4.8 mp -149.47 -64.83 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 109.235 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.614 ' CD1' ' O ' ' A' ' 25' ' ' ILE . 33.0 mm -144.65 40.28 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 0.0 109.306 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.65 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 2.0 tt0 35.13 38.74 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.543 1.152 . . . . 0.0 110.286 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.674 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.7 ttt180 -165.47 -85.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.106 . . . . 0.0 110.305 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.674 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 13.0 ptm -43.77 -14.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 111.022 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.585 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 7.2 p-80 -68.9 -27.96 66.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.154 . . . . 0.0 109.611 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.498 ' C ' ' CD ' ' A' ' 32' ' ' ARG . 2.3 mt -78.7 -163.26 0.45 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.297 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.498 ' CD ' ' C ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -169.34 16.63 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.491 1.119 . . . . 0.0 110.336 -179.929 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.434 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -53.6 -13.74 0.71 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.135 . . . . 0.0 110.253 -179.962 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.413 ' N ' ' C ' ' A' ' 32' ' ' ARG . 1.6 p90 -96.78 -10.95 25.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 110.985 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.453 ' C ' ' N ' ' A' ' 37' ' ' LEU . 3.2 tt0 -59.01 -152.69 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.578 1.174 . . . . 0.0 110.251 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.459 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -40.61 -28.18 0.07 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.453 ' N ' ' C ' ' A' ' 35' ' ' GLU . 4.0 pp . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.14 . . . . 0.0 109.26 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.412 ' CG ' ' O ' ' A' ' 1' ' ' ARG . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.314 -0.254 . . . . 0.0 110.314 . . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.3 mt-30 -118.02 54.1 0.93 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 110.414 179.931 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.472 ' O ' ' CB ' ' A' ' 7' ' ' PHE . 0.1 OUTLIER -95.46 3.07 9.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.515 1.135 . . . . 0.0 109.288 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.423 ' CA ' ' HB2' ' A' ' 8' ' ' GLN . 0.0 OUTLIER -94.36 7.41 45.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.27 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.62 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 3.6 mm -83.64 -15.4 11.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 109.33 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.62 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 23.2 m95 -135.31 -48.46 0.71 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.558 1.161 . . . . 0.0 107.964 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.472 ' CB ' ' O ' ' A' ' 3' ' ' ILE . 4.6 t80 -64.02 -10.15 20.17 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.11 . . . . 0.0 111.006 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.423 ' HB2' ' CA ' ' A' ' 4' ' ' LYS . 2.5 tt0 -111.74 24.86 12.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 110.266 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -117.92 84.97 2.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.556 1.16 . . . . 0.0 109.293 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.47 ' CD ' ' N ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -142.11 -39.38 0.37 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 1.118 . . . . 0.0 110.281 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.19 -2.01 19.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 110.332 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -77.8 3.72 13.54 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 111.029 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.45 ' CG ' ' HG3' ' A' ' 17' ' ' ARG . 0.0 OUTLIER -163.02 46.19 0.13 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 0.0 109.303 179.957 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.454 ' CE3' ' N ' ' A' ' 14' ' ' TRP . 0.6 OUTLIER 54.3 18.34 1.83 Allowed 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 107.945 -1.132 . . . . 0.0 107.945 179.955 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.476 ' CD ' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER 38.29 35.26 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 179.984 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -128.53 5.68 5.66 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 109.33 179.925 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.45 ' HG3' ' CG ' ' A' ' 13' ' ' LYS . 5.1 ptt180 -167.2 30.49 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.6 1.188 . . . . 0.0 110.271 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.427 HG21 ' CB ' ' A' ' 13' ' ' LYS . 3.0 t -80.16 -59.17 3.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 0.0 109.322 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 34.6 m-85 -50.19 -20.43 1.02 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 110.969 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 14.5 t-20 -71.95 -57.88 3.92 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.514 1.134 . . . . 0.0 109.241 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -57.69 -43.5 85.15 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.534 1.146 . . . . 0.0 109.282 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.89 -20.24 8.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.341 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.2 tpt180 -91.52 55.68 2.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.11 . . . . 0.0 110.312 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.548 ' HB3' ' CB ' ' A' ' 30' ' ' HIS . 7.8 m-20 -142.78 -76.78 0.25 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.149 . . . . 0.0 109.273 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.613 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 2.9 mp -146.71 -63.54 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.667 ' HB ' ' CG ' ' A' ' 29' ' ' MET . 27.6 mm -148.36 32.3 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 109.268 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.65 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 2.7 tt0 48.73 35.27 6.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.513 1.133 . . . . 0.0 110.256 179.937 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.655 ' CG ' ' N ' ' A' ' 29' ' ' MET . 4.1 ttt180 -171.03 -87.49 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 110.366 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.667 ' CG ' ' HB ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -38.9 -18.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 111.039 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.65 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.6 OUTLIER -62.84 -28.12 69.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 109.645 179.938 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.65 ' N ' ' HD1' ' A' ' 30' ' ' HIS . 1.8 mt -79.12 -162.7 0.42 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.48 1.112 . . . . 0.0 109.294 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.9 tpp85 -179.94 20.92 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.107 . . . . 0.0 110.303 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.402 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -57.58 -13.12 3.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 110.239 -179.976 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.593 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.6 p90 -89.08 32.05 0.84 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.546 1.154 . . . . 0.0 110.963 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.439 ' C ' ' N ' ' A' ' 37' ' ' LEU . 2.7 tt0 -57.58 -158.91 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.147 . . . . 0.0 110.233 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.461 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -43.17 -26.85 0.18 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.542 1.151 . . . . 0.0 109.266 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.439 ' N ' ' C ' ' A' ' 35' ' ' GLU . 2.1 mt . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.59 1.181 . . . . 0.0 109.346 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.286 -0.265 . . . . 0.0 110.286 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.5 pt20 -134.64 50.34 2.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 110.298 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.465 ' CG2' ' HB2' ' A' ' 8' ' ' GLN . 0.1 OUTLIER -94.32 3.13 9.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 109.322 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.729 ' O ' ' CD1' ' A' ' 6' ' ' TRP . 0.8 OUTLIER 79.56 8.74 1.66 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.438 1.086 . . . . 0.0 109.33 -179.942 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.831 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 1.1 mm 35.4 28.56 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.514 1.134 . . . . 0.0 109.309 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.831 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 24.1 m95 -147.57 -48.52 0.17 Allowed 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 4.3 t80 -64.43 -9.69 20.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 111.083 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.465 ' HB2' ' CG2' ' A' ' 3' ' ' ILE . 0.7 OUTLIER -126.39 37.5 4.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 110.263 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -100.63 -22.75 14.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.223 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.596 ' NE ' ' H ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -166.84 -37.0 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.431 1.082 . . . . 0.0 110.295 -179.93 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.596 ' H ' ' NE ' ' A' ' 10' ' ' ARG . 6.2 ttt85 -79.88 49.17 1.03 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 110.253 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -128.21 0.98 5.79 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.522 1.139 . . . . 0.0 111.012 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 178.01 51.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.555 1.159 . . . . 0.0 109.344 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . . . . . . . . . 40.4 p90 -72.42 60.23 0.45 Allowed 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 107.907 -1.145 . . . . 0.0 107.907 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.581 ' O ' ' CE2' ' A' ' 19' ' ' PHE . 1.5 mttt -130.78 106.98 8.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.24 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -94.34 37.18 1.11 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 109.327 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.441 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -141.81 -45.91 0.36 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 0.0 110.292 -179.97 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.461 ' CG2' ' HB3' ' A' ' 15' ' ' LYS . 15.4 m -47.84 -51.62 8.03 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.547 0 O-C-N 124.523 1.139 . . . . 0.0 109.266 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.581 ' CE2' ' O ' ' A' ' 15' ' ' LYS . 7.8 m-85 -48.99 -22.1 0.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 111.027 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.441 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 14.5 t-20 -71.0 -57.9 4.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.563 1.164 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -56.21 -40.53 74.18 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.541 1.151 . . . . 0.0 109.291 -179.958 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.27 -19.62 55.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.8 ttt-85 -91.19 54.39 2.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.575 1.172 . . . . 0.0 110.349 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.529 ' HB3' ' CB ' ' A' ' 30' ' ' HIS . 0.7 OUTLIER -144.03 -78.91 0.2 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 0.0 109.341 -179.967 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.606 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 3.3 mm -144.4 -66.62 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 0.0 109.322 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.606 ' CD1' ' O ' ' A' ' 25' ' ' ILE . 2.9 mm -145.18 44.39 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.449 1.093 . . . . 0.0 109.294 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.627 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 2.0 tt0 35.97 37.03 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.32 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.663 ' CG ' ' N ' ' A' ' 29' ' ' MET . 0.7 OUTLIER -175.23 -81.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 110.333 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.663 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 10.4 ptm -41.48 -18.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 110.979 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.627 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 1.3 p80 -64.33 -29.47 70.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.663 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.59 ' N ' ' HD1' ' A' ' 30' ' ' HIS . 2.1 mt -78.06 -163.3 0.41 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.555 1.159 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -179.77 20.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.617 1.198 . . . . 0.0 110.237 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.401 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -57.75 -12.81 3.29 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 0.0 110.304 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.599 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.5 p90 -89.22 31.55 0.88 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 110.929 -179.925 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.426 ' C ' ' N ' ' A' ' 37' ' ' LEU . 0.9 OUTLIER -57.08 -160.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 0.0 110.341 179.963 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.446 ' CD1' ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.62 -29.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.29 179.945 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.446 ' N ' ' CD1' ' A' ' 36' ' ' LEU . 4.1 pp . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.436 ' HB3' ' CD1' ' A' ' 3' ' ' ILE . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.284 -0.265 . . . . 0.0 110.284 . . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.465 ' CG ' ' O ' ' A' ' 2' ' ' GLN . 1.4 pt20 -101.16 58.78 0.89 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 110.294 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.447 ' O ' ' NE1' ' A' ' 6' ' ' TRP . 0.1 OUTLIER -94.72 5.58 7.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.27 179.989 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.59 ' HA ' ' CZ2' ' A' ' 6' ' ' TRP . 16.1 mttp -93.54 9.53 36.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 109.293 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.595 ' CG2' ' CB ' ' A' ' 8' ' ' GLN . 8.3 mt -82.21 -78.55 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.557 1.161 . . . . 0.0 109.237 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.59 ' CZ2' ' HA ' ' A' ' 4' ' ' LYS . 3.6 m-90 73.19 -60.09 0.55 Allowed 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 107.959 -1.126 . . . . 0.0 107.959 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -84.88 33.18 0.53 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 110.977 -179.932 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.595 ' CB ' ' CG2' ' A' ' 5' ' ' ILE . 0.2 OUTLIER -179.94 35.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 110.34 179.999 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.418 ' ND2' ' HB ' ' A' ' 5' ' ' ILE . 0.4 OUTLIER -121.9 89.02 3.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 -179.957 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.451 ' HD2' ' N ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -166.06 -36.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 110.287 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.44 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 21.1 ttt180 -78.43 4.1 14.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.133 . . . . 0.0 110.253 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 26.1 ptm -78.76 4.61 13.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.478 1.111 . . . . 0.0 110.972 -179.923 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.437 ' C ' ' N ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -166.16 43.38 0.06 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.327 179.972 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.431 ' CE3' ' N ' ' A' ' 14' ' ' TRP . 0.9 OUTLIER 50.12 21.27 0.73 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.58 1.175 . . . . 0.0 108.011 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.447 ' CG ' ' HB2' ' A' ' 10' ' ' ARG . 22.0 mttt 73.03 126.7 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.449 1.093 . . . . 0.0 109.305 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.83 6.87 29.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.26 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -113.83 -17.33 12.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 110.264 -179.917 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 4.1 t -61.4 -57.01 14.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 109.316 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 14.0 m-85 -48.11 -21.2 0.44 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.95 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.439 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 22.2 t-20 -60.95 -63.14 1.4 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.449 1.093 . . . . 0.0 109.301 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.415 ' C ' ' N ' ' A' ' 23' ' ' ARG . 13.4 m-20 -86.54 -39.26 16.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.397 179.939 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -47.33 -23.88 0.66 Allowed 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.48 1.112 . . . . 0.0 109.311 179.952 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.507 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -88.64 54.21 2.96 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.547 1.154 . . . . 0.0 110.271 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.514 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 0.9 OUTLIER -141.1 -77.24 0.29 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 109.329 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.514 ' CD1' ' O ' ' A' ' 24' ' ' ASP . 9.4 mm -143.62 -60.59 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.564 1.165 . . . . 0.0 109.332 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.627 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 3.3 mp -155.08 29.89 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.361 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.645 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 9.1 tt0 49.3 31.97 4.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 110.312 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.657 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.6 ttt-85 -164.94 -86.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.59 1.181 . . . . 0.0 110.299 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.657 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 5.8 ptm -45.24 -13.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 111.034 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.576 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 7.6 p-80 -71.98 -26.53 62.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 109.631 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.423 ' HG ' ' NE2' ' A' ' 30' ' ' HIS . 7.8 mt -85.34 -167.12 1.72 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 109.276 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.457 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -179.72 23.08 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.579 1.174 . . . . 0.0 110.318 -179.959 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.817 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -74.44 -6.48 48.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 110.232 -179.865 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 8.0 m-85 -64.19 -10.13 21.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.431 1.082 . . . . 0.0 111.001 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -72.63 -17.66 61.65 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 110.343 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.502 ' CD2' ' O ' ' A' ' 33' ' ' GLN . 1.5 pp -84.81 -36.0 21.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.386 179.94 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.409 ' C ' ' O ' ' A' ' 36' ' ' LEU . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.155 . . . . 0.0 109.31 179.925 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.325 -0.25 . . . . 0.0 110.325 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 84.9 mt-30 39.28 51.54 2.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.096 . . . . 0.0 110.286 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.409 ' CD1' ' H ' ' A' ' 3' ' ' ILE . 0.1 OUTLIER -93.55 1.48 9.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.49 1.119 . . . . 0.0 109.304 179.971 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.531 ' HA ' ' CE2' ' A' ' 6' ' ' TRP . 2.2 mttt -123.66 9.21 8.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 109.281 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.463 HG21 ' CB ' ' A' ' 8' ' ' GLN . 2.2 mm -96.83 35.72 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 109.278 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.531 ' CE2' ' HA ' ' A' ' 4' ' ' LYS . 1.2 m-90 -42.61 -38.01 1.87 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.532 1.145 . . . . 0.0 108.024 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.462 ' O ' ' CB ' ' A' ' 8' ' ' GLN . 21.8 t80 -86.36 41.97 0.97 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 111.047 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.463 ' CB ' HG21 ' A' ' 5' ' ' ILE . 0.0 OUTLIER 164.01 42.51 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.523 1.139 . . . . 0.0 110.311 179.984 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -112.02 101.2 9.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.416 1.073 . . . . 0.0 109.298 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.472 ' HG3' ' CB ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER -170.26 -37.42 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 110.322 179.971 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.452 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 28.4 ttp180 68.11 -56.44 0.49 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 110.304 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.418 ' N ' ' O ' ' A' ' 10' ' ' ARG . 8.7 ttt -71.22 5.46 2.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 0.0 110.953 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.472 ' CB ' ' HG3' ' A' ' 10' ' ' ARG . 1.3 mttm -143.56 29.44 1.41 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 -179.928 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.673 ' N ' ' HE3' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -84.63 53.28 2.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.158 . . . . 0.0 107.981 -179.934 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 8.3 mttt -88.2 13.64 11.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.441 1.088 . . . . 0.0 109.305 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.65 57.6 4.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.128 . . . . 0.0 109.327 179.935 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.486 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER 168.77 -31.49 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 110.364 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 34.6 m -47.83 -52.9 5.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.388 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 13.3 m-85 -49.65 -21.34 1.01 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 110.985 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.486 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 16.4 t-20 -70.41 -58.52 3.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 109.261 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.42 ' HB2' ' NE2' ' A' ' 27' ' ' GLN . 1.7 m-20 -72.88 -9.46 58.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 109.31 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -80.23 -19.95 45.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 109.315 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.472 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -92.26 51.25 1.75 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.328 -179.963 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.513 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 0.4 OUTLIER -134.83 -76.86 0.46 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.353 1.033 . . . . 0.0 109.301 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.513 ' CD1' ' O ' ' A' ' 24' ' ' ASP . 5.0 mm -144.14 -61.41 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.327 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.751 ' HB ' ' CG ' ' A' ' 29' ' ' MET . 3.0 mp -155.59 34.6 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.725 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 2.2 tt0 46.82 35.7 3.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 110.268 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.65 ' CG ' ' N ' ' A' ' 29' ' ' MET . 4.3 ttt180 -172.8 -88.03 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.531 1.144 . . . . 0.0 110.383 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.751 ' CG ' ' HB ' ' A' ' 26' ' ' ILE . 5.5 ptp -41.9 -15.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 111.03 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.725 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.2 OUTLIER -67.39 -24.31 65.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.573 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.71 ' N ' ' HD1' ' A' ' 30' ' ' HIS . 7.4 mt -92.39 -166.92 1.64 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.275 -179.923 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 179.66 24.89 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 110.292 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.871 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -82.21 -4.76 57.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.592 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 6.0 p90 -89.16 32.17 0.85 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.545 1.153 . . . . 0.0 110.949 -179.938 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.44 ' C ' ' N ' ' A' ' 37' ' ' LEU . 2.8 tt0 -57.58 -158.64 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.484 1.115 . . . . 0.0 110.294 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.467 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -42.49 -27.32 0.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 109.314 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.44 ' N ' ' C ' ' A' ' 35' ' ' GLU . 3.9 pp . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.4 mtt85 . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 110.317 -0.253 . . . . 0.0 110.317 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 92.4 mt-30 62.32 49.34 4.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 0.0 110.247 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.596 ' O ' ' CZ2' ' A' ' 6' ' ' TRP . 0.1 OUTLIER -89.51 -3.51 10.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.452 1.095 . . . . 0.0 109.332 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.668 ' O ' ' C ' ' A' ' 5' ' ' ILE . 4.6 mttt 58.51 20.99 8.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.42 1.075 . . . . 0.0 109.345 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.668 ' C ' ' O ' ' A' ' 4' ' ' LYS . 45.8 mt 13.34 66.26 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.596 ' CZ2' ' O ' ' A' ' 3' ' ' ILE . 4.2 m-90 -66.62 -38.62 87.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.146 . . . . 0.0 107.989 -179.953 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 10.0 t80 -85.15 42.08 0.92 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 0.0 111.019 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.513 ' CB ' ' CG2' ' A' ' 5' ' ' ILE . 3.0 mt-30 172.9 39.24 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.515 1.134 . . . . 0.0 110.326 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.418 ' N ' ' HD2' ' A' ' 10' ' ' ARG . 0.4 OUTLIER -127.22 90.85 3.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 109.286 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.45 ' HD2' ' N ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -168.34 -36.61 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.568 1.168 . . . . 0.0 110.303 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.441 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -66.79 -9.06 33.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 110.256 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -70.36 -4.81 24.07 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.509 1.131 . . . . 0.0 110.963 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 173.21 77.48 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.55 1.156 . . . . 0.0 109.3 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . . . . . . . . . 28.6 p90 -89.79 15.35 9.91 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.518 1.136 . . . . 0.0 107.949 -179.931 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.408 ' O ' ' CE2' ' A' ' 19' ' ' PHE . 0.4 OUTLIER -114.59 65.43 0.67 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.513 1.133 . . . . 0.0 109.333 179.975 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -86.83 10.12 17.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.531 1.144 . . . . 0.0 109.283 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.2 mmt180 -109.4 -19.95 13.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.141 . . . . 0.0 110.331 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.407 ' C ' ' N ' ' A' ' 20' ' ' ASN . 5.2 t -66.73 -58.13 7.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.263 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.426 ' HA ' ' CB ' ' A' ' 22' ' ' ALA . 37.4 m-85 -47.53 -21.55 0.36 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.44 1.088 . . . . 0.0 110.978 -179.942 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.473 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 13.3 t-20 -64.2 -53.96 41.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.582 1.176 . . . . 0.0 109.321 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -87.16 -19.43 28.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 109.291 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.426 ' CB ' ' HA ' ' A' ' 19' ' ' PHE . . . -62.33 -22.42 66.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.326 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.473 ' CG ' ' O ' ' A' ' 20' ' ' ASN . 2.7 ptt85 -91.39 52.41 2.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 110.374 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.506 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 9.2 m-20 -135.09 -75.95 0.45 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.428 1.08 . . . . 0.0 109.319 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.611 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 5.5 mm -143.38 -62.61 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.586 1.179 . . . . 0.0 109.254 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.721 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 1.4 mp -158.86 49.23 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.536 1.148 . . . . 0.0 109.3 -179.945 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.725 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 5.1 tt0 32.27 41.17 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 110.38 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.681 ' CG ' ' N ' ' A' ' 29' ' ' MET . 3.8 ttt180 -171.47 -86.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 110.354 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.681 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 7.6 ptm -43.75 -14.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.963 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.741 ' HD1' ' N ' ' A' ' 31' ' ' LEU . 0.1 OUTLIER -69.75 -22.26 63.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.454 1.096 . . . . 0.0 109.557 -179.934 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.741 ' N ' ' HD1' ' A' ' 30' ' ' HIS . 6.7 mt -92.82 -166.47 1.54 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 109.395 179.924 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.455 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER 179.9 23.33 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.458 1.099 . . . . 0.0 110.348 179.961 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.831 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -72.85 -8.37 55.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.295 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 9.7 m-85 -82.41 41.44 0.7 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 110.964 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.448 ' C ' ' N ' ' A' ' 37' ' ' LEU . 3.0 tt0 -57.96 -157.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 110.333 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.477 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -42.92 -27.04 0.16 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.354 179.974 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.448 ' N ' ' C ' ' A' ' 35' ' ' GLU . 3.9 pp . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.311 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 56.1 mtt180 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 110.342 -0.244 . . . . 0.0 110.342 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.406 ' CB ' HD11 ' A' ' 5' ' ' ILE . 24.2 mt-30 38.97 67.68 0.41 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.459 1.099 . . . . 0.0 110.269 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.416 ' H ' ' CD1' ' A' ' 3' ' ' ILE . 0.1 OUTLIER -93.34 2.35 8.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 109.307 -179.956 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.06 6.95 46.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.48 1.112 . . . . 0.0 109.289 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.597 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 12.6 mt -79.01 -11.99 13.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.551 1.157 . . . . 0.0 109.228 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.597 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 15.4 m95 -128.54 -47.2 1.29 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.56 1.162 . . . . 0.0 108.025 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 11.9 m-85 -69.09 -5.75 24.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 110.958 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.33 21.85 5.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.394 1.059 . . . . 0.0 110.343 179.928 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -68.47 -57.68 5.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.319 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.617 ' O ' ' CD1' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -123.69 -2.19 8.38 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.419 1.074 . . . . 0.0 110.278 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.554 ' O ' ' CB ' ' A' ' 12' ' ' MET . 6.0 tpt180 -86.04 121.33 28.51 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.57 1.168 . . . . 0.0 110.305 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.554 ' CB ' ' O ' ' A' ' 11' ' ' ARG . 0.7 OUTLIER 85.32 -0.99 0.81 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 111.031 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.413 ' O ' ' N ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -147.27 18.34 1.21 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.452 1.095 . . . . 0.0 109.39 179.975 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.617 ' CD1' ' O ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -70.63 60.8 0.23 Allowed 'General case' 0 C--N 1.326 -0.45 0 N-CA-C 107.999 -1.112 . . . . 0.0 107.999 -179.953 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.498 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 0.7 OUTLIER -174.76 -172.1 0.61 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.501 ' O ' ' CB ' ' A' ' 17' ' ' ARG . 1.1 tttp 87.7 -46.46 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.501 ' CB ' ' O ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER 84.26 7.79 0.55 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.105 . . . . 0.0 110.345 -179.93 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 4.0 p -48.23 -58.24 1.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.286 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 21.9 m-85 -52.23 -19.34 1.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.143 . . . . 0.0 111.009 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.497 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 14.4 t-20 -73.31 -57.6 3.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.095 . . . . 0.0 109.264 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -75.99 -17.39 59.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.323 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -68.4 -19.82 64.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 179.942 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.488 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -94.14 49.28 1.3 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.391 1.057 . . . . 0.0 110.315 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.634 ' HB3' ' CG ' ' A' ' 30' ' ' HIS . 1.7 m-20 -131.0 -74.99 0.53 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.431 1.082 . . . . 0.0 109.316 -179.944 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.521 ' HB ' ' HB3' ' A' ' 30' ' ' HIS . 0.5 OUTLIER -161.53 -65.56 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.358 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.587 ' CG2' ' HG3' ' A' ' 29' ' ' MET . 22.3 mm -129.02 17.74 2.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.517 1.136 . . . . 0.0 109.285 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.61 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 13.8 tt0 55.42 21.13 4.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 110.303 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.657 ' CG ' ' N ' ' A' ' 29' ' ' MET . 1.5 ttt85 -166.41 -84.04 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.523 1.14 . . . . 0.0 110.287 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.657 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -44.48 -13.33 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.973 179.949 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.634 ' CG ' ' HB3' ' A' ' 24' ' ' ASP . 7.6 p-80 -71.1 -27.4 63.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 1.163 . . . . 0.0 109.616 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.432 ' HG ' ' NE2' ' A' ' 30' ' ' HIS . 7.6 mt -84.9 -166.54 1.51 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.339 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.451 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.6 OUTLIER -179.1 22.84 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.548 1.155 . . . . 0.0 110.228 -179.969 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.824 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -74.52 -6.35 47.96 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.509 1.13 . . . . 0.0 110.309 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.447 ' CE2' ' HG3' ' A' ' 32' ' ' ARG . 9.6 p90 -71.63 -7.62 48.98 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.586 1.179 . . . . 0.0 110.964 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.509 ' C ' ' H ' ' A' ' 37' ' ' LEU . 1.9 tt0 -77.12 163.35 26.69 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.436 1.085 . . . . 0.0 110.321 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.527 ' CD2' ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 75.14 -38.4 0.37 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.515 1.134 . . . . 0.0 109.251 179.956 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.509 ' H ' ' C ' ' A' ' 35' ' ' GLU . 1.9 mt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.25 -179.948 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 5.6 ptp180 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.356 -0.239 . . . . 0.0 110.356 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 41.3 mt-30 60.39 51.55 5.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.454 1.096 . . . . 0.0 110.252 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.406 ' H ' ' CD1' ' A' ' 3' ' ' ILE . 0.1 OUTLIER -94.47 2.12 9.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.329 179.943 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.51 ' HA ' ' CE2' ' A' ' 6' ' ' TRP . 0.7 OUTLIER -89.86 3.52 52.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 109.334 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.478 HG22 ' CB ' ' A' ' 8' ' ' GLN . 3.2 mm -92.03 45.8 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.48 1.113 . . . . 0.0 109.345 179.922 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.51 ' CE2' ' HA ' ' A' ' 4' ' ' LYS . 1.3 m-90 -52.68 -22.32 5.02 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.003 -1.11 . . . . 0.0 108.003 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.403 ' N ' ' C ' ' A' ' 5' ' ' ILE . 9.8 m-85 -87.3 24.7 1.54 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 1.162 . . . . 0.0 111.034 179.926 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.478 ' CB ' HG22 ' A' ' 5' ' ' ILE . 26.3 tt0 -163.75 28.65 0.08 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.431 1.082 . . . . 0.0 110.248 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -140.8 48.9 1.7 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.521 1.138 . . . . 0.0 109.324 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.503 ' HG2' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -126.63 -34.42 2.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 110.247 -179.913 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.503 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 0.4 OUTLIER -57.7 -16.49 11.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.424 1.077 . . . . 0.0 110.279 -179.959 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 3.0 mtt -79.15 5.09 12.91 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.514 1.134 . . . . 0.0 111.014 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.82 -65.94 0.96 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.115 . . . . 0.0 109.319 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.46 ' CZ3' ' O ' ' A' ' 10' ' ' ARG . 0.2 OUTLIER -79.56 57.26 2.39 Favored 'General case' 0 C--N 1.324 -0.509 0 N-CA-C 107.946 -1.131 . . . . 0.0 107.946 -179.957 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.688 ' NZ ' ' HE ' ' A' ' 17' ' ' ARG . 10.2 mttm -111.3 114.68 28.03 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 109.305 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.3 mttt -101.77 19.23 18.59 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.542 1.151 . . . . 0.0 109.27 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.688 ' HE ' ' NZ ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -134.04 8.51 3.77 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.482 1.114 . . . . 0.0 110.299 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.478 ' O ' ' CB ' ' A' ' 22' ' ' ALA . 9.3 p -99.18 -53.82 7.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.251 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.496 ' CE2' ' O ' ' A' ' 15' ' ' LYS . 14.7 m-85 -54.53 -18.49 4.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.592 1.183 . . . . 0.0 111.039 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 22.2 t-20 -62.32 -63.5 1.22 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 0.0 109.295 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.437 ' C ' ' N ' ' A' ' 23' ' ' ARG . 0.2 OUTLIER -87.03 -41.61 13.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.565 1.166 . . . . 0.0 109.307 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.478 ' CB ' ' O ' ' A' ' 18' ' ' VAL . . . -43.92 -26.3 0.26 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.392 1.058 . . . . 0.0 109.286 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.437 ' N ' ' C ' ' A' ' 21' ' ' ASP . 2.0 ttt85 -88.93 54.3 2.96 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.568 1.167 . . . . 0.0 110.326 179.929 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.606 ' HB2' ' CE1' ' A' ' 30' ' ' HIS . 0.7 OUTLIER -144.82 -78.0 0.2 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.28 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.68 ' N ' ' NE2' ' A' ' 30' ' ' HIS . 8.4 mm -145.2 -62.12 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.657 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 2.0 mp -153.45 46.34 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.148 . . . . 0.0 109.275 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.677 ' HA ' ' HE1' ' A' ' 30' ' ' HIS . 7.2 tt0 23.91 47.72 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.53 1.144 . . . . 0.0 110.309 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.697 ' O ' ' N ' ' A' ' 30' ' ' HIS . 0.3 OUTLIER 175.92 -69.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 110.308 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.624 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 2.7 ppp? -33.98 -23.55 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 1.099 . . . . 0.0 110.954 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.697 ' N ' ' O ' ' A' ' 28' ' ' ARG . 2.0 m80 -60.47 -33.24 72.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.664 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.532 ' N ' ' O ' ' A' ' 28' ' ' ARG . 0.2 OUTLIER -55.69 -163.1 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 179.965 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.483 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER 174.85 25.3 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.436 1.085 . . . . 0.0 110.245 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.783 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -71.55 -7.93 50.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 110.271 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.621 ' CE2' ' NH2' ' A' ' 28' ' ' ARG . 1.5 m-85 -66.21 -24.58 66.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.107 . . . . 0.0 111.003 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.548 ' O ' ' CG ' ' A' ' 36' ' ' LEU . 0.5 OUTLIER -71.37 157.5 37.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.557 1.16 . . . . 0.0 110.283 -179.975 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.548 ' CG ' ' O ' ' A' ' 35' ' ' GLU . 0.2 OUTLIER 83.09 -38.48 0.09 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.445 1.09 . . . . 0.0 109.376 -179.961 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.49 ' N ' ' HG ' ' A' ' 36' ' ' LEU . 2.2 mt . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.397 1.061 . . . . 0.0 109.308 179.926 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.439 ' NH2' ' HE ' ' A' ' 28' ' ' ARG . 1.8 ttt180 . . . . . 0 N--CA 1.452 -0.362 0 N-CA-C 110.32 -0.252 . . . . 0.0 110.32 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 13.1 pt20 -177.78 48.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.577 1.173 . . . . 0.0 110.217 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -97.68 2.97 10.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.265 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.493 ' O ' ' CB ' ' A' ' 8' ' ' GLN . 0.0 OUTLIER -102.94 11.9 36.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 -179.993 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.499 HG22 ' CE2' ' A' ' 6' ' ' TRP . 85.8 mt -58.79 -90.9 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.459 1.099 . . . . 0.0 109.261 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.499 ' CE2' HG22 ' A' ' 5' ' ' ILE . 0.1 OUTLIER -71.97 148.07 46.33 Favored 'General case' 0 C--N 1.324 -0.52 0 N-CA-C 107.942 -1.132 . . . . 0.0 107.942 -179.926 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.783 ' H ' ' NH2' ' A' ' 10' ' ' ARG . 0.5 OUTLIER 75.72 -5.48 2.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 111.002 179.957 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.493 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 6.6 mt-30 -141.23 12.88 2.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.427 1.079 . . . . 0.0 110.322 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -95.7 -59.44 1.87 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.464 1.103 . . . . 0.0 109.298 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.783 ' NH2' ' H ' ' A' ' 7' ' ' PHE . 0.0 OUTLIER -123.22 -3.18 8.5 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.406 1.067 . . . . 0.0 110.268 -179.932 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.516 ' O ' ' CB ' ' A' ' 12' ' ' MET . 3.5 tpm_? -87.37 119.18 27.38 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.454 1.096 . . . . 0.0 110.3 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.516 ' CB ' ' O ' ' A' ' 11' ' ' ARG . 0.2 OUTLIER 82.06 0.56 1.44 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 110.959 179.972 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.49 ' C ' ' N ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -115.67 -25.47 7.82 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.582 1.176 . . . . 0.0 109.309 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.454 ' O ' ' O ' ' A' ' 15' ' ' LYS . 4.4 m95 43.1 26.08 0.07 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.117 . . . . 0.0 108.09 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.496 ' O ' ' CD ' ' A' ' 16' ' ' LYS . 42.8 pttt 43.16 94.68 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.524 1.14 . . . . 0.0 109.365 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.496 ' CD ' ' O ' ' A' ' 15' ' ' LYS . 0.1 OUTLIER 172.11 -31.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 109.279 -179.956 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.453 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -104.55 -26.12 12.49 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 110.281 -179.956 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 7.3 p -46.38 -53.81 2.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.573 1.17 . . . . 0.0 109.295 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.474 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 34.5 m-85 -49.16 -21.74 0.83 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.543 1.152 . . . . 0.0 110.969 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.453 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 13.0 t-20 -74.85 -55.56 5.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.576 1.173 . . . . 0.0 109.327 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 56.2 m-20 -50.68 -60.12 3.37 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.348 179.945 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.504 ' HA ' ' CB ' ' A' ' 27' ' ' GLN . . . -56.21 -18.93 11.7 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.537 1.148 . . . . 0.0 109.34 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.474 ' CG ' ' O ' ' A' ' 19' ' ' PHE . 14.1 mmt-85 -92.16 43.83 1.15 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 110.245 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.718 ' CB ' ' CE1' ' A' ' 30' ' ' HIS . 0.8 OUTLIER -118.07 -78.13 0.58 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.481 1.113 . . . . 0.0 109.278 180.0 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.585 ' CD1' ' O ' ' A' ' 24' ' ' ASP . 2.0 mp -161.74 -48.46 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.465 1.103 . . . . 0.0 109.321 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.543 ' CG2' ' HG3' ' A' ' 29' ' ' MET . 0.3 OUTLIER -129.65 13.32 2.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 109.259 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.504 ' CB ' ' HA ' ' A' ' 22' ' ' ALA . 9.3 tt0 61.03 13.35 4.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 110.329 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.662 ' CG ' ' N ' ' A' ' 29' ' ' MET . 0.3 OUTLIER 169.19 -71.17 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 110.253 179.998 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.662 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -43.27 -13.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 111.003 179.998 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.718 ' CE1' ' CB ' ' A' ' 24' ' ' ASP . 7.5 p-80 -70.64 -26.57 63.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.62 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.553 ' CD1' ' NE2' ' A' ' 33' ' ' GLN . 1.7 pt? -56.93 -162.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.512 ' N ' ' HG ' ' A' ' 31' ' ' LEU . 0.1 OUTLIER -179.04 16.69 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.429 1.08 . . . . 0.0 110.343 179.957 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.672 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -43.61 -20.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.556 1.16 . . . . 0.0 110.288 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.48 ' N ' ' C ' ' A' ' 32' ' ' ARG . 17.3 m-85 -75.33 51.42 0.56 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 111.028 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.441 ' C ' ' N ' ' A' ' 37' ' ' LEU . 3.7 tt0 -66.5 -158.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 0.0 110.303 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.428 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -40.49 -29.02 0.08 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.156 . . . . 0.0 109.305 179.948 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.441 ' N ' ' C ' ' A' ' 35' ' ' GLU . 1.3 mt . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 109.228 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.345 -0.242 . . . . 0.0 110.345 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.467 ' HB3' ' CD1' ' A' ' 5' ' ' ILE . 42.7 mt-30 63.5 60.49 1.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 110.356 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.449 ' O ' ' NE1' ' A' ' 6' ' ' TRP . 0.1 OUTLIER -95.27 2.83 9.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.449 1.093 . . . . 0.0 109.268 -179.948 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.557 ' HA ' ' CZ2' ' A' ' 6' ' ' TRP . 0.1 OUTLIER -92.37 5.68 49.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.259 -179.947 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.467 ' CD1' ' HB3' ' A' ' 2' ' ' GLN . 8.0 mt -100.68 48.45 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.118 . . . . 0.0 109.255 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.557 ' CZ2' ' HA ' ' A' ' 4' ' ' LYS . 0.9 OUTLIER -59.71 -57.48 12.73 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.477 1.111 . . . . 0.0 108.006 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.404 ' C ' ' O ' ' A' ' 6' ' ' TRP . 0.7 OUTLIER -37.03 -29.72 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.45 1.093 . . . . 0.0 110.972 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.497 ' O ' ' N ' ' A' ' 10' ' ' ARG . 23.9 tt0 -112.46 -123.54 0.28 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.502 1.126 . . . . 0.0 110.33 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.505 ' OD1' ' CD ' ' A' ' 10' ' ' ARG . 2.4 t-20 66.27 -67.62 0.15 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 109.334 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.528 ' HG2' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -171.24 -33.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.58 1.175 . . . . 0.0 110.272 179.974 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.568 ' C ' ' H ' ' A' ' 13' ' ' LYS . 4.0 tpm_? 36.25 33.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.287 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.496 ' O ' ' CB ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER 47.74 9.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.609 1.193 . . . . 0.0 111.01 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.568 ' H ' ' C ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 87.45 40.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.11 . . . . 0.0 109.232 179.943 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.627 ' CE3' ' N ' ' A' ' 14' ' ' TRP . 0.0 OUTLIER 71.8 7.65 5.93 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.947 -1.131 . . . . 0.0 107.947 179.94 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.542 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 19.3 tttm -50.36 148.6 3.53 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.547 1.154 . . . . 0.0 109.312 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.542 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 1.3 ttmt 90.37 -22.12 0.11 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 0.0 109.34 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.445 ' O ' ' N ' ' A' ' 20' ' ' ASN . 5.6 mtt180 77.17 32.49 0.46 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.423 1.077 . . . . 0.0 110.27 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.422 ' C ' ' N ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -41.84 -71.01 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.442 1.089 . . . . 0.0 109.296 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 39.7 m-85 -47.37 -20.59 0.22 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.986 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.445 ' N ' ' O ' ' A' ' 17' ' ' ARG . 10.9 t-20 -82.22 -52.44 6.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 109.302 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -52.76 -55.17 24.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.316 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.46 -18.67 52.84 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 109.25 -179.942 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.486 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -91.83 53.11 2.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 110.3 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.505 ' HB3' ' CB ' ' A' ' 30' ' ' HIS . 2.4 m-20 -141.58 -79.28 0.25 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.118 . . . . 0.0 109.257 179.943 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.608 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 4.1 mp -146.54 -63.88 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.242 -179.931 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.608 ' CD1' ' O ' ' A' ' 25' ' ' ILE . 17.1 mm -144.59 32.48 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.088 . . . . 0.0 109.311 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.7 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 8.3 tt0 45.42 36.15 2.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 0.0 110.277 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.662 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.6 ttt-85 -170.57 -89.84 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.499 1.124 . . . . 0.0 110.29 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.662 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -38.88 -17.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.133 . . . . 0.0 111.007 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.7 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.5 OUTLIER -63.53 -27.55 69.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.427 1.08 . . . . 0.0 109.592 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.666 ' N ' ' HD1' ' A' ' 30' ' ' HIS . 1.9 mt -80.24 -162.94 0.49 Allowed 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.422 1.076 . . . . 0.0 109.278 -179.924 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.566 ' HD2' ' N ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -178.83 15.14 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.522 1.139 . . . . 0.0 110.307 -179.966 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.484 ' CD ' ' N ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -51.81 -14.04 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.559 1.162 . . . . 0.0 110.31 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.553 ' O ' ' CG ' ' A' ' 34' ' ' TYR . 0.7 OUTLIER -85.29 31.0 0.58 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.48 1.113 . . . . 0.0 110.998 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.451 ' C ' ' N ' ' A' ' 37' ' ' LEU . 3.6 tt0 -57.81 -158.43 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.423 1.077 . . . . 0.0 110.246 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.475 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -43.24 -26.8 0.19 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.428 1.08 . . . . 0.0 109.292 -179.968 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.451 ' N ' ' C ' ' A' ' 35' ' ' GLU . 2.3 mt . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.281 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.8 pt20 -124.48 65.07 1.08 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 110.282 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.581 ' O ' ' CB ' ' A' ' 4' ' ' LYS . 0.1 OUTLIER -98.85 8.8 7.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.493 1.121 . . . . 0.0 109.289 -179.982 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.62 ' HA ' ' CZ3' ' A' ' 6' ' ' TRP . 4.8 tttp 93.95 -10.1 0.13 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.56 1.163 . . . . 0.0 109.304 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.465 ' C ' ' N ' ' A' ' 7' ' ' PHE . 2.7 mt -116.89 19.76 6.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.54 1.15 . . . . 0.0 109.28 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.62 ' CZ3' ' HA ' ' A' ' 4' ' ' LYS . 21.3 p90 -38.15 -33.51 0.09 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.579 1.174 . . . . 0.0 108.022 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.465 ' N ' ' C ' ' A' ' 5' ' ' ILE . 9.6 t80 -81.17 40.01 0.53 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.554 1.158 . . . . 0.0 110.974 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.463 ' N ' ' O ' ' A' ' 5' ' ' ILE . 0.0 OUTLIER 169.89 38.48 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.274 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.506 ' OD1' ' CD1' ' A' ' 3' ' ' ILE . 27.8 m120 -128.36 26.48 5.69 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.508 1.13 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.472 ' CZ ' ' HB2' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -128.12 -35.99 1.99 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 110.291 179.956 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.472 ' HB2' ' CZ ' ' A' ' 10' ' ' ARG . 1.1 ttm180 -54.71 -18.73 4.99 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.57 1.169 . . . . 0.0 110.245 -179.942 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 4.8 ttm -75.0 1.57 12.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.42 1.075 . . . . 0.0 111.012 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -179.36 67.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.301 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -80.95 54.17 2.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 107.98 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -168.87 101.78 0.39 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.467 1.104 . . . . 0.0 109.361 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 6.4 tttt -92.25 34.63 1.03 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 109.249 -179.929 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 14.2 mtt180 -123.55 -2.12 8.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 110.38 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -54.71 -40.69 52.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.442 1.089 . . . . 0.0 109.315 -179.933 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 15.7 m-85 -64.15 -18.58 64.6 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.518 1.136 . . . . 0.0 111.029 179.947 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 12.1 t-20 -81.02 -54.28 5.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 1.101 . . . . 0.0 109.283 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.596 ' O ' ' CE1' ' A' ' 30' ' ' HIS . 73.4 m-20 -54.65 -48.61 72.12 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.127 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.76 -18.66 13.43 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 9.4 ttt85 -93.29 52.0 1.71 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.548 1.155 . . . . 0.0 110.322 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.67 ' HB3' ' CD2' ' A' ' 30' ' ' HIS . 1.9 m-20 -133.7 -73.65 0.49 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.443 1.09 . . . . 0.0 109.304 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.579 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 3.7 mm -143.15 -61.52 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.46 1.1 . . . . 0.0 109.281 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.626 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 1.5 mp -161.59 60.02 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.301 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.865 ' HA ' ' CE1' ' A' ' 30' ' ' HIS . 5.7 tt0 26.37 49.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.313 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.702 ' O ' ' N ' ' A' ' 30' ' ' HIS . 2.4 ttt180 -177.92 -75.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.152 . . . . 0.0 110.318 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.618 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.9 OUTLIER -34.73 -21.85 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.496 1.123 . . . . 0.0 110.995 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.865 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 0.2 OUTLIER -61.53 -34.52 75.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.452 1.095 . . . . 0.0 109.561 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.53 ' N ' ' O ' ' A' ' 28' ' ' ARG . 2.0 mt -75.17 -163.19 0.22 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 109.341 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.77 20.86 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.536 1.147 . . . . 0.0 110.304 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.404 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -57.7 -12.83 3.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.558 1.161 . . . . 0.0 110.269 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.52 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.8 p90 -88.81 24.65 1.98 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 111.024 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.456 ' C ' ' N ' ' A' ' 37' ' ' LEU . 1.6 tt0 -57.53 -159.01 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.5 1.125 . . . . 0.0 110.32 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.453 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -40.22 -29.07 0.07 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.456 ' N ' ' C ' ' A' ' 35' ' ' GLU . 2.1 mt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.395 1.059 . . . . 0.0 109.267 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.337 -0.246 . . . . 0.0 110.337 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.405 ' HB3' ' CG1' ' A' ' 5' ' ' ILE . 10.7 mt-30 -141.12 49.99 1.64 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.317 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.4 ' H ' ' CD1' ' A' ' 3' ' ' ILE . 0.1 OUTLIER -93.95 1.66 9.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.513 1.133 . . . . 0.0 109.263 180.0 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -104.73 12.94 32.22 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.543 1.152 . . . . 0.0 109.31 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.499 ' CG2' ' HB2' ' A' ' 8' ' ' GLN . 8.4 mm -74.33 -17.48 16.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 0.0 109.315 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . . . . . . . . . 2.1 m-90 67.42 -74.49 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.988 -1.116 . . . . 0.0 107.988 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.453 ' N ' ' O ' ' A' ' 5' ' ' ILE . 3.5 m-85 -58.63 -15.02 9.77 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.461 1.1 . . . . 0.0 110.988 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.499 ' HB2' ' CG2' ' A' ' 5' ' ' ILE . 0.2 OUTLIER -105.67 23.89 13.13 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 110.305 -179.948 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -118.33 84.59 2.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.093 . . . . 0.0 109.351 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.473 ' HD3' ' N ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -141.12 -42.07 0.38 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 0.0 110.312 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.411 ' HA ' ' NE1' ' A' ' 14' ' ' TRP . 1.9 ttt-85 -55.05 -18.65 5.58 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.442 1.089 . . . . 0.0 110.285 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 27.4 ptm -88.29 20.29 3.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 111.019 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.591 ' HB3' ' CZ3' ' A' ' 14' ' ' TRP . 2.2 tppm? -116.95 -37.69 3.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.255 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.611 ' CE3' ' N ' ' A' ' 14' ' ' TRP . 0.1 OUTLIER -67.31 66.87 0.07 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.525 1.141 . . . . 0.0 108.04 179.979 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.501 ' N ' ' O ' ' A' ' 13' ' ' LYS . 0.1 OUTLIER 77.55 92.93 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.276 179.977 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.27 -11.23 12.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.153 . . . . 0.0 109.369 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.426 ' O ' ' N ' ' A' ' 20' ' ' ASN . 2.2 mtt180 -110.86 -11.56 14.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 0.0 110.306 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.449 ' O ' ' N ' ' A' ' 22' ' ' ALA . 4.3 p -46.01 -55.15 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.438 1.086 . . . . 0.0 109.286 179.926 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 13.7 m-85 -49.6 -21.23 0.94 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 111.028 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.434 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 10.6 t-20 -82.49 -52.3 6.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 0.0 109.286 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -77.85 -0.71 28.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.448 1.092 . . . . 0.0 109.27 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 18' ' ' VAL . . . -89.48 -21.92 22.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.546 1.154 . . . . 0.0 109.307 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.434 ' CG ' ' O ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -92.95 50.04 1.51 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.408 1.067 . . . . 0.0 110.328 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.636 ' HB2' ' CE1' ' A' ' 30' ' ' HIS . 0.6 OUTLIER -131.25 -73.82 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.12 . . . . 0.0 109.333 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.665 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 0.9 OUTLIER -150.43 -66.18 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 109.324 179.936 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.665 ' CD1' ' O ' ' A' ' 25' ' ' ILE . 35.3 mm -151.75 47.85 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.273 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.647 ' N ' ' CE1' ' A' ' 30' ' ' HIS . 5.0 tt0 23.92 50.29 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.495 1.122 . . . . 0.0 110.258 179.947 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.815 ' O ' ' N ' ' A' ' 30' ' ' HIS . 1.1 ttt85 -172.61 -81.93 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.555 1.16 . . . . 0.0 110.294 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.621 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -27.97 -26.63 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 111.006 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.815 ' N ' ' O ' ' A' ' 28' ' ' ARG . 3.0 m80 -56.74 -35.97 69.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.433 1.083 . . . . 0.0 109.612 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.583 ' N ' ' O ' ' A' ' 28' ' ' ARG . 1.9 mt -74.94 -163.15 0.2 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 0.0 109.321 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.4 tpp180 -179.7 20.71 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.47 1.106 . . . . 0.0 110.31 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.491 ' O ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -57.92 -12.75 3.49 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 0.0 110.308 -179.988 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.453 ' CD1' ' C ' ' A' ' 34' ' ' TYR . 3.1 p90 -75.64 -4.35 39.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.932 -179.934 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -77.89 -16.86 57.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 110.276 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.491 ' CD2' ' O ' ' A' ' 33' ' ' GLN . 1.5 pp -81.28 -37.03 29.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.26 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.411 ' C ' ' O ' ' A' ' 36' ' ' LEU . 1.4 mt . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.398 1.061 . . . . 0.0 109.311 -179.934 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 110.332 -0.247 . . . . 0.0 110.332 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -135.62 53.4 1.96 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 110.234 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.429 HD12 ' ND2' ' A' ' 9' ' ' ASN . 0.1 OUTLIER -91.8 -2.91 10.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.584 1.177 . . . . 0.0 109.241 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.508 ' CD ' ' O ' ' A' ' 4' ' ' LYS . 0.0 OUTLIER 73.19 2.64 4.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 -179.992 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.604 ' CG2' ' CB ' ' A' ' 8' ' ' GLN . 2.4 mm -99.35 -67.7 0.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.423 ' CZ2' ' HA ' ' A' ' 4' ' ' LYS . 2.7 m-90 61.11 -77.15 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.557 ' N ' ' O ' ' A' ' 5' ' ' ILE . 10.3 t80 -45.49 -24.5 0.32 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 111.015 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.604 ' CB ' ' CG2' ' A' ' 5' ' ' ILE . 0.2 OUTLIER -123.04 29.34 6.8 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.541 1.151 . . . . 0.0 110.299 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.429 ' ND2' HD12 ' A' ' 3' ' ' ILE . 2.2 t-20 -55.13 -39.83 69.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.354 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.64 ' NE ' ' H ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -173.6 -34.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.415 1.072 . . . . 0.0 110.278 179.95 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.64 ' H ' ' NE ' ' A' ' 10' ' ' ARG . 13.2 ttt180 -44.2 -25.14 0.2 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.447 1.092 . . . . 0.0 110.264 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.467 ' HB2' ' CG ' ' A' ' 8' ' ' GLN . 0.0 OUTLIER -63.26 -8.15 7.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 0.0 110.954 -179.948 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -178.69 76.3 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.523 1.14 . . . . 0.0 109.332 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.572 ' CD1' ' HA ' ' A' ' 11' ' ' ARG . 0.6 OUTLIER -59.78 -15.33 19.64 Favored 'General case' 0 C--N 1.324 -0.528 0 N-CA-C 108.022 -1.103 . . . . 0.0 108.022 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.51 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER 53.65 179.87 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 109.231 179.933 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.512 ' O ' ' CB ' ' A' ' 17' ' ' ARG . 0.6 OUTLIER 90.0 -36.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.143 . . . . 0.0 109.279 -179.988 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.512 ' CB ' ' O ' ' A' ' 16' ' ' LYS . 1.1 mtt-85 84.69 45.75 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.456 1.097 . . . . 0.0 110.275 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.602 ' O ' ' N ' ' A' ' 20' ' ' ASN . 96.1 t -52.93 89.72 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 109.273 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.477 ' N ' ' O ' ' A' ' 17' ' ' ARG . 32.1 m-85 36.46 24.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 110.972 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.602 ' N ' ' O ' ' A' ' 18' ' ' VAL . 8.2 t-20 -94.62 -49.81 5.47 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -84.96 -38.36 19.4 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.26 -17.65 30.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 109.291 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 10.9 tpt180 -93.28 49.71 1.43 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.565 1.166 . . . . 0.0 110.32 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.514 ' HB3' ' CB ' ' A' ' 30' ' ' HIS . 0.7 OUTLIER -132.85 -76.38 0.49 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.308 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.519 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 6.5 mm -143.97 -57.66 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.765 ' HB ' ' HG3' ' A' ' 29' ' ' MET . 1.7 mp -158.84 41.34 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.242 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.632 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 2.4 tt0 41.25 32.86 0.22 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.255 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.678 ' CG ' ' N ' ' A' ' 29' ' ' MET . 4.7 ttt180 -176.35 -83.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 110.273 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.765 ' HG3' ' HB ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -40.99 -16.82 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.557 1.161 . . . . 0.0 111.012 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.632 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.6 OUTLIER -66.87 -26.52 66.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.66 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.617 ' N ' ' HD1' ' A' ' 30' ' ' HIS . 1.7 pt? -58.01 -170.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.428 1.08 . . . . 0.0 109.263 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.568 ' HD3' ' CE2' ' A' ' 34' ' ' TYR . 0.0 OUTLIER 175.71 21.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 179.975 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.482 ' CD ' ' N ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -55.25 -12.78 1.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 110.332 -179.979 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.568 ' CE2' ' HD3' ' A' ' 32' ' ' ARG . 1.0 OUTLIER -77.74 -8.93 58.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 111.028 179.937 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.46 ' HG2' ' CD ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -58.74 -154.35 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 110.279 -179.985 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.429 ' C ' ' O ' ' A' ' 35' ' ' GLU . 0.7 OUTLIER -37.26 -33.33 0.06 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.115 . . . . 0.0 109.27 -179.985 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.449 ' N ' ' O ' ' A' ' 35' ' ' GLU . 4.2 pp . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 109.357 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.35 0 N-CA-C 110.351 -0.24 . . . . 0.0 110.351 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.47 ' HB3' ' CG1' ' A' ' 5' ' ' ILE . 13.1 mt-30 55.63 48.84 17.7 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.527 1.142 . . . . 0.0 110.281 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.401 ' CD1' ' H ' ' A' ' 3' ' ' ILE . 0.1 OUTLIER -96.27 3.38 9.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.29 -179.956 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -111.26 12.71 21.73 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.547 1.155 . . . . 0.0 109.288 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.492 ' CG2' ' HB2' ' A' ' 8' ' ' GLN . 15.3 mm -63.73 -13.47 13.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.561 1.163 . . . . 0.0 109.351 179.935 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . . . . . . . . . 3.8 m-90 67.26 -75.21 0.06 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 108.006 -179.938 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.443 ' N ' ' O ' ' A' ' 5' ' ' ILE . 12.6 t80 -58.78 -14.48 8.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.13 . . . . 0.0 110.959 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.492 ' HB2' ' CG2' ' A' ' 5' ' ' ILE . 0.5 OUTLIER -106.24 25.02 11.55 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.506 1.129 . . . . 0.0 110.323 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -119.53 94.44 4.41 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.104 . . . . 0.0 109.252 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.471 ' HD2' ' N ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -167.19 -36.39 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 110.337 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.481 ' CG ' ' HG2' ' A' ' 15' ' ' LYS . 0.5 OUTLIER -74.2 -1.97 22.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 0.0 110.26 -179.944 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 3.1 ptt? -68.48 -3.43 11.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 110.973 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.525 ' HB3' ' CD2' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -95.99 -86.7 0.31 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 109.28 -179.997 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.525 ' CD2' ' HB3' ' A' ' 13' ' ' LYS . 0.0 OUTLIER -163.7 14.04 0.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.029 -1.1 . . . . 0.0 108.029 -179.955 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.618 ' CB ' ' CZ ' ' A' ' 19' ' ' PHE . 1.0 OUTLIER 47.41 56.38 7.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.311 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.4 tptt -93.16 51.53 1.67 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.442 1.089 . . . . 0.0 109.289 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.441 ' NE ' ' HZ1' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -167.91 -39.82 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.573 1.171 . . . . 0.0 110.341 179.985 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.496 ' CG2' ' HD2' ' A' ' 15' ' ' LYS . 16.5 t -65.52 -59.28 4.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.423 1.077 . . . . 0.0 109.307 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.618 ' CZ ' ' CB ' ' A' ' 15' ' ' LYS . 6.6 m-30 -48.48 -21.13 0.5 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.54 1.15 . . . . 0.0 111.021 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 17.7 t-20 -66.47 -60.36 2.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.094 . . . . 0.0 109.309 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.444 ' OD2' ' CE1' ' A' ' 30' ' ' HIS . 0.9 OUTLIER -75.94 -35.39 59.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 109.295 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.09 -20.36 6.42 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.445 1.09 . . . . 0.0 109.285 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.8 tpt180 -90.83 52.61 2.21 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.516 1.135 . . . . 0.0 110.307 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.537 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 1.3 m-20 -141.63 -79.84 0.25 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.221 -179.948 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.574 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 5.0 mm -145.35 -64.76 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.533 1.146 . . . . 0.0 109.27 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.574 ' CD1' ' O ' ' A' ' 25' ' ' ILE . 2.0 mm -142.73 25.25 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.133 . . . . 0.0 109.334 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.645 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 8.8 tt0 53.68 28.86 8.54 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 110.348 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.634 ' CG ' ' N ' ' A' ' 29' ' ' MET . 6.3 ttt180 -166.66 -87.31 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.531 1.144 . . . . 0.0 110.316 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.634 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -42.77 -14.98 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 110.959 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.592 ' N ' ' O ' ' A' ' 28' ' ' ARG . 6.6 p-80 -69.18 -28.05 66.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.62 179.951 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.542 ' CD1' ' NE2' ' A' ' 30' ' ' HIS . 0.2 OUTLIER -82.48 -168.76 2.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.313 179.985 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.424 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER 178.53 25.0 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 0.0 110.222 -179.968 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.839 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -76.81 -7.55 55.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 110.301 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 16.9 m-85 -83.03 39.53 0.65 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 110.951 -179.921 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.452 ' C ' ' N ' ' A' ' 37' ' ' LEU . 2.5 tt0 -58.35 -160.03 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.105 . . . . 0.0 110.275 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.496 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -40.57 -29.01 0.08 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.452 ' N ' ' C ' ' A' ' 35' ' ' GLU . 3.0 mt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.088 . . . . 0.0 109.304 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 18.7 mmt180 . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.34 -0.245 . . . . 0.0 110.34 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.504 ' HB3' ' CH2' ' A' ' 6' ' ' TRP . 71.1 mt-30 48.78 48.64 19.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 0.0 110.324 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.43 ' H ' ' CD1' ' A' ' 3' ' ' ILE . 0.1 OUTLIER -105.76 14.54 7.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 109.264 -179.954 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.611 ' O ' ' C ' ' A' ' 5' ' ' ILE . 10.5 mttt -84.13 15.19 3.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 109.238 -179.931 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.611 ' C ' ' O ' ' A' ' 4' ' ' LYS . 1.1 mm 22.66 67.29 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.115 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.504 ' CH2' ' HB3' ' A' ' 2' ' ' GLN . 27.8 p90 -73.98 -39.48 63.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 107.992 -179.937 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.561 ' CZ ' HD12 ' A' ' 5' ' ' ILE . 37.0 p90 -68.03 -6.11 20.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 0.0 111.03 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.471 ' HB3' ' CG2' ' A' ' 5' ' ' ILE . 0.0 OUTLIER -144.66 21.54 1.65 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 110.27 179.913 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.446 ' N ' ' O ' ' A' ' 5' ' ' ILE . 1.5 t-20 -48.7 -19.43 0.35 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 109.343 179.921 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.443 ' HB3' ' H ' ' A' ' 11' ' ' ARG . 0.5 OUTLIER -132.09 -153.87 0.58 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.506 1.129 . . . . 0.0 110.35 179.98 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.443 ' H ' ' HB3' ' A' ' 10' ' ' ARG . 0.0 OUTLIER 68.61 -58.38 0.48 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 110.337 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 11.9 ptt? -58.15 -8.49 1.1 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 111.03 179.932 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.93 -68.78 0.51 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.517 1.135 . . . . 0.0 109.288 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -89.52 48.9 1.66 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 108.017 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -106.81 -14.36 15.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 109.263 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -106.92 13.64 27.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -137.0 10.79 3.07 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.514 1.134 . . . . 0.0 110.339 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.4 ' O ' ' N ' ' A' ' 22' ' ' ALA . 29.5 m -55.3 -56.18 12.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.295 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 31.3 m-85 -52.07 -19.72 2.05 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.133 . . . . 0.0 111.019 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.431 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 13.0 t-20 -76.74 -55.61 5.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.575 1.172 . . . . 0.0 109.382 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 18.3 m-20 -76.1 -12.63 60.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.4 ' N ' ' O ' ' A' ' 18' ' ' VAL . . . -74.14 -20.14 60.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 109.335 179.926 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.466 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -92.12 52.38 1.96 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.299 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.509 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 0.5 OUTLIER -136.73 -76.37 0.42 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.57 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 6.7 mm -143.71 -61.5 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 109.319 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.755 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 1.1 mp -154.25 28.69 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.509 1.131 . . . . 0.0 109.343 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.694 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 7.8 tt0 52.7 33.88 14.86 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.564 1.165 . . . . 0.0 110.295 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.644 ' CG ' ' N ' ' A' ' 29' ' ' MET . 0.6 OUTLIER -171.15 -84.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 110.288 179.936 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.689 ' CG ' ' HB ' ' A' ' 26' ' ' ILE . 2.3 ptp -44.99 -13.46 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 1.137 . . . . 0.0 110.978 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.711 ' HD1' ' N ' ' A' ' 31' ' ' LEU . 0.2 OUTLIER -68.53 -24.68 64.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.443 1.09 . . . . 0.0 109.509 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.711 ' N ' ' HD1' ' A' ' 30' ' ' HIS . 2.4 mt -82.7 -163.74 0.75 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.142 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.403 ' C ' ' N ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER 179.17 19.94 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 110.29 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.624 ' OE1' ' CG ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -53.98 -13.99 0.92 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.13 . . . . 0.0 110.262 -179.937 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.624 ' CG ' ' OE1' ' A' ' 33' ' ' GLN . 4.7 m-85 -73.7 48.08 0.26 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.539 1.149 . . . . 0.0 110.97 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.427 ' O ' ' N ' ' A' ' 37' ' ' LEU . 0.4 OUTLIER -57.16 -160.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 110.236 -179.992 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.453 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -40.76 -28.93 0.08 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.484 1.115 . . . . 0.0 109.331 -179.946 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.432 ' C ' ' O ' ' A' ' 36' ' ' LEU . 1.4 mt . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.113 . . . . 0.0 109.313 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.413 ' O ' ' HB3' ' A' ' 2' ' ' GLN . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 110.313 -0.254 . . . . 0.0 110.313 . . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.413 ' HB3' ' O ' ' A' ' 1' ' ' ARG . 7.2 pt20 166.68 38.63 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 110.316 -179.933 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.597 ' N ' ' CD1' ' A' ' 3' ' ' ILE . 1.0 OUTLIER -90.05 16.6 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.534 1.146 . . . . 0.0 109.305 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.576 ' HA ' ' CZ2' ' A' ' 6' ' ' TRP . 12.6 tttt -123.23 6.41 9.12 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 109.333 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.484 ' CG2' ' HB3' ' A' ' 8' ' ' GLN . 1.6 mm -105.15 47.66 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.432 1.082 . . . . 0.0 109.274 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.576 ' CZ2' ' HA ' ' A' ' 4' ' ' LYS . 0.4 OUTLIER -62.42 -51.85 65.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 108.036 179.961 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -52.22 -18.78 1.66 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 0.0 111.0 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.484 ' HB3' ' CG2' ' A' ' 5' ' ' ILE . 2.0 tt0 -141.02 46.61 1.74 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 110.328 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.437 ' ND2' ' O ' ' A' ' 5' ' ' ILE . 0.2 OUTLIER -96.28 -24.78 16.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.274 -179.96 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.698 ' NE ' ' H ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -166.81 -38.85 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 110.284 -179.924 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.698 ' H ' ' NE ' ' A' ' 10' ' ' ARG . 61.3 ttt180 -51.06 -21.24 1.75 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 110.305 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.451 ' CB ' ' HG2' ' A' ' 8' ' ' GLN . 0.7 OUTLIER -77.76 3.99 12.78 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.532 1.145 . . . . 0.0 111.013 179.977 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.57 ' HB3' ' CE3' ' A' ' 14' ' ' TRP . 16.7 tttp -85.26 -59.08 2.43 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.571 ' CZ2' ' HA ' ' A' ' 11' ' ' ARG . 14.9 p90 -86.02 51.88 2.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.546 1.154 . . . . 0.0 108.005 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 2.8 ttmt -174.58 71.21 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.409 1.068 . . . . 0.0 109.309 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 3.8 tttt -174.92 36.77 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.486 1.116 . . . . 0.0 109.27 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.461 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -167.51 -41.34 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 110.349 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.466 ' CG2' ' OE1' ' A' ' 27' ' ' GLN . 7.6 p -45.74 -52.73 2.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 109.312 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 35.8 m-85 -48.11 -22.63 0.66 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.526 1.141 . . . . 0.0 111.024 179.937 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.461 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 14.5 t-20 -71.73 -57.25 4.52 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.43 1.081 . . . . 0.0 109.339 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.605 ' O ' ' CD2' ' A' ' 30' ' ' HIS . 0.6 OUTLIER -72.77 -48.5 37.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.439 1.087 . . . . 0.0 109.278 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -48.1 -23.43 0.83 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.403 ' N ' ' C ' ' A' ' 21' ' ' ASP . 4.3 tpt180 -90.52 48.92 1.6 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.493 1.121 . . . . 0.0 110.289 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.628 ' HB2' ' CD2' ' A' ' 30' ' ' HIS . 1.0 OUTLIER -124.33 -71.66 0.71 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.3 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.502 HG21 ' CD1' ' A' ' 26' ' ' ILE . 3.5 mp -151.81 -63.29 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 109.342 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.604 ' H ' ' HE1' ' A' ' 30' ' ' HIS . 1.3 mp -150.85 64.43 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.1 . . . . 0.0 109.34 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.838 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 18.7 tt0 20.94 54.57 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 110.269 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.698 ' H ' ' CE1' ' A' ' 30' ' ' HIS . 0.0 OUTLIER -178.86 -59.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.323 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.592 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.7 OUTLIER -46.72 -11.08 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.532 1.145 . . . . 0.0 110.967 -179.946 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.838 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -71.26 -31.44 67.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.601 179.968 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.489 ' CD2' ' OE1' ' A' ' 33' ' ' GLN . 0.3 OUTLIER -86.26 -166.65 1.6 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.311 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.424 ' CD ' ' HB2' ' A' ' 35' ' ' GLU . 0.0 OUTLIER 178.86 24.8 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.153 . . . . 0.0 110.253 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.852 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -79.65 -5.74 55.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 110.282 -179.986 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.464 ' CD1' ' C ' ' A' ' 34' ' ' TYR . 2.1 p90 -85.38 -15.18 43.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 0.0 111.031 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.507 ' C ' ' H ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -75.74 164.05 26.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.3 179.98 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.523 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 74.96 -39.73 0.42 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.302 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.507 ' H ' ' C ' ' A' ' 35' ' ' GLU . 1.7 mt . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.522 1.139 . . . . 0.0 109.342 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.364 0 N-CA-C 110.327 -0.249 . . . . 0.0 110.327 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.461 ' HB3' ' CD1' ' A' ' 5' ' ' ILE . 16.2 mt-30 62.67 49.97 3.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 110.285 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.421 HD12 ' NZ ' ' A' ' 4' ' ' LYS . 0.1 OUTLIER -95.0 3.34 9.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.269 -179.988 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.421 ' NZ ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -97.53 10.2 40.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.428 1.08 . . . . 0.0 109.29 -179.965 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.607 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 58.9 mt -71.51 -11.69 15.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 109.277 -179.932 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.607 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 16.4 m95 -129.7 -45.76 1.18 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.517 1.135 . . . . 0.0 107.976 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -62.04 -11.03 11.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.11 . . . . 0.0 111.03 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -117.41 32.68 6.02 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.128 . . . . 0.0 110.376 179.914 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -109.34 -8.8 15.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.554 1.159 . . . . 0.0 109.336 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.415 ' O ' ' N ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER -136.26 -43.98 0.63 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.525 1.141 . . . . 0.0 110.298 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.565 ' HB3' ' CZ ' ' A' ' 19' ' ' PHE . 0.0 OUTLIER -50.15 -21.58 1.36 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 110.301 179.983 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 2.1 tpp -79.85 7.17 9.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 110.987 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.479 ' O ' ' N ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -89.22 -58.95 2.35 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.401 ' O ' ' O ' ' A' ' 15' ' ' LYS . 6.3 m-90 -69.47 64.27 0.17 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 108.017 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.479 ' N ' ' O ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER 61.25 147.32 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.453 1.095 . . . . 0.0 109.361 -179.953 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -84.15 2.0 41.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 0.0 109.245 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.5 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 1.7 mmt180 -92.95 -13.13 29.21 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.508 1.13 . . . . 0.0 110.238 -179.917 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.474 ' CG2' ' NE ' ' A' ' 11' ' ' ARG . 4.6 p -45.79 -55.61 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.629 1.206 . . . . 0.0 109.276 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.565 ' CZ ' ' HB3' ' A' ' 11' ' ' ARG . 29.4 m-85 -49.73 -21.4 1.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 110.962 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.5 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 15.3 t-20 -72.77 -57.52 4.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.28 -179.92 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.592 ' O ' ' CE1' ' A' ' 30' ' ' HIS . 0.6 OUTLIER -65.1 -37.98 89.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 109.34 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.74 -19.34 26.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.091 . . . . 0.0 109.315 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 2.0 tmt_? -93.43 50.78 1.52 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.158 . . . . 0.0 110.313 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.7 ' HB3' ' CD2' ' A' ' 30' ' ' HIS . 1.2 m-20 -131.23 -73.24 0.54 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.573 1.17 . . . . 0.0 109.29 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.63 ' O ' HD12 ' A' ' 26' ' ' ILE . 5.2 mm -142.58 -60.03 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.152 . . . . 0.0 109.28 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.648 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 2.1 mm -164.94 61.45 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 109.295 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.818 ' HA ' ' CE1' ' A' ' 30' ' ' HIS . 9.5 tt0 25.39 49.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.133 . . . . 0.0 110.278 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.689 ' O ' ' N ' ' A' ' 30' ' ' HIS . 3.2 ttt180 -177.76 -73.36 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.6 1.188 . . . . 0.0 110.288 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.616 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -35.8 -21.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.135 . . . . 0.0 111.011 -179.938 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.818 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -65.1 -33.52 76.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 109.556 -179.99 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.585 ' N ' ' O ' ' A' ' 28' ' ' ARG . 7.5 mt -82.86 -169.91 2.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.394 1.059 . . . . 0.0 109.273 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.621 ' HD2' ' N ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER 177.79 24.26 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 110.286 179.991 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.821 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -69.82 -7.44 39.9 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.493 1.12 . . . . 0.0 110.319 179.975 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 6.9 p90 -81.44 -2.94 51.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 111.041 179.929 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -77.58 -17.38 57.9 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.513 1.133 . . . . 0.0 110.27 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.417 ' O ' ' C ' ' A' ' 37' ' ' LEU . 0.7 OUTLIER -77.75 -39.25 44.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.577 1.173 . . . . 0.0 109.29 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.417 ' C ' ' O ' ' A' ' 36' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.137 . . . . 0.0 109.231 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.453 ' N ' HD13 ' A' ' 3' ' ' ILE . 21.5 mt-30 -138.85 67.48 1.4 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.733 ' N ' ' CD1' ' A' ' 3' ' ' ILE . 0.2 OUTLIER -81.75 5.4 1.72 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.537 1.148 . . . . 0.0 109.33 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.786 ' O ' ' CG ' ' A' ' 6' ' ' TRP . 0.6 OUTLIER 76.13 11.55 2.92 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.426 1.078 . . . . 0.0 109.257 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.696 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 65.6 mt 41.05 26.42 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 109.315 -179.939 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.786 ' CG ' ' O ' ' A' ' 4' ' ' LYS . 8.0 m95 -122.77 153.71 39.15 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.493 1.12 . . . . 0.0 108.088 179.952 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.486 ' CB ' ' O ' ' A' ' 6' ' ' TRP . 4.2 t80 74.73 -3.8 2.5 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.466 1.104 . . . . 0.0 111.027 -179.914 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -142.4 14.66 2.0 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 110.292 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.415 ' ND2' HG22 ' A' ' 5' ' ' ILE . 0.2 OUTLIER -114.48 91.02 3.49 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.488 1.118 . . . . 0.0 109.27 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.47 ' CZ ' ' HB2' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 175.37 -34.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 110.34 -179.977 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.47 ' HB2' ' CZ ' ' A' ' 10' ' ' ARG . 4.0 ttt180 -58.11 -16.04 11.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 110.338 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 2.8 mtm -69.16 -5.31 21.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.593 1.183 . . . . 0.0 111.004 179.921 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER 172.48 77.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.586 1.179 . . . . 0.0 109.251 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.41 ' CD1' ' HB2' ' A' ' 16' ' ' LYS . 29.1 p90 -89.34 14.48 11.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 107.985 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 50.94 97.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 109.263 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.41 ' HB2' ' CD1' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -173.67 37.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.601 1.188 . . . . 0.0 109.253 179.938 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.458 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -168.77 -41.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 110.274 179.969 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 18.9 t -49.7 -52.45 12.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.408 1.068 . . . . 0.0 109.285 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 14.0 m-85 -48.69 -22.02 0.71 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 0.0 111.029 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.458 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 15.7 t-20 -69.58 -58.53 3.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.417 ' CB ' ' CD ' ' A' ' 27' ' ' GLN . 0.4 OUTLIER -71.22 -38.08 72.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 109.294 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.46 -18.04 16.38 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.587 1.179 . . . . 0.0 109.251 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 8.0 mtp180 -93.42 51.66 1.64 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 110.378 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.524 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 6.7 m-20 -137.16 -76.1 0.41 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.567 1.167 . . . . 0.0 109.344 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.582 ' O ' HG13 ' A' ' 26' ' ' ILE . 7.0 mm -144.07 -59.24 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.529 1.143 . . . . 0.0 109.239 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.985 ' H ' ' CE1' ' A' ' 30' ' ' HIS . 4.3 mp -158.6 26.45 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.459 1.099 . . . . 0.0 109.378 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.627 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 6.7 tt0 32.15 44.33 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.473 1.108 . . . . 0.0 110.343 -179.941 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.76 ' C ' ' H ' ' A' ' 30' ' ' HIS . 4.0 ttt180 -151.28 -79.99 0.11 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.433 1.083 . . . . 0.0 110.286 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.624 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 19.1 ptm -51.69 7.5 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.535 1.147 . . . . 0.0 110.995 -179.906 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.985 ' CE1' ' H ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -100.96 -21.23 15.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 0.0 109.645 179.928 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 11.6 mt -86.53 -168.55 2.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.234 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.459 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER 178.74 23.69 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.453 1.096 . . . . 0.0 110.256 179.951 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.813 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -74.19 -6.61 48.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.436 1.085 . . . . 0.0 110.276 -179.987 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.413 ' O ' ' O ' ' A' ' 35' ' ' GLU . 5.9 p90 -84.86 -3.49 58.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.465 1.103 . . . . 0.0 110.974 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.454 ' C ' ' N ' ' A' ' 37' ' ' LEU . 1.2 tt0 -58.15 -153.9 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.103 . . . . 0.0 110.34 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.455 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -39.77 -29.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 109.324 179.944 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.454 ' N ' ' C ' ' A' ' 35' ' ' GLU . 1.9 mt . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.439 1.087 . . . . 0.0 109.289 -179.993 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.294 -0.262 . . . . 0.0 110.294 . . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 32.7 mt-30 64.71 60.09 0.89 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.548 1.155 . . . . 0.0 110.317 -179.976 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -93.42 1.09 9.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.538 1.149 . . . . 0.0 109.239 -179.994 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 13.9 mttp -87.05 0.69 54.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.326 179.939 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.478 ' O ' ' N ' ' A' ' 8' ' ' GLN . 4.4 mt -105.67 60.24 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 179.976 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . . . . . . . . . 12.6 p90 -50.74 -27.85 7.99 Favored 'General case' 0 C--N 1.324 -0.52 0 N-CA-C 108.016 -1.105 . . . . 0.0 108.016 179.979 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 4.2 t80 -86.92 22.66 1.94 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.425 1.078 . . . . 0.0 111.0 179.989 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.478 ' N ' ' O ' ' A' ' 5' ' ' ILE . 1.8 tt0 -166.41 43.11 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 110.332 179.994 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.432 ' ND2' ' O ' ' A' ' 8' ' ' GLN . 1.1 m-80 -153.34 105.04 2.82 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 0.0 109.312 179.959 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.501 ' CZ ' ' CD ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 178.72 -34.32 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 110.257 -179.968 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.604 ' O ' ' N ' ' A' ' 15' ' ' LYS . 0.1 OUTLIER -50.97 118.29 3.08 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 110.355 179.973 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.771 ' O ' ' CB ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER 83.74 -11.42 0.89 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.145 . . . . 0.0 110.994 -179.982 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.771 ' CB ' ' O ' ' A' ' 12' ' ' MET . 52.9 tttp 132.58 -8.67 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 109.295 179.975 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.64 ' CG ' ' C ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER 172.59 32.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.104 . . . . 0.0 108.043 -179.98 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.604 ' N ' ' O ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 72.92 123.89 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.537 1.148 . . . . 0.0 109.338 179.989 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 6.6 tttp -176.09 -38.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.145 . . . . 0.0 109.287 179.982 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.482 ' CG ' ' HG3' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -81.42 -25.06 36.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.434 1.084 . . . . 0.0 110.286 179.998 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.478 ' CG2' ' HG2' ' A' ' 11' ' ' ARG . 1.2 t -54.29 -54.21 23.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.433 1.083 . . . . 0.0 109.257 179.994 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 7.5 m-85 -48.94 -21.87 0.74 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.973 179.991 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.45 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 19.0 t-20 -66.21 -60.21 3.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.295 -179.972 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -49.82 -54.17 20.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 109.274 -179.949 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -52.59 -21.28 3.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 109.251 -179.967 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.01 56.14 3.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 110.338 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.501 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 4.5 m-20 -142.99 -76.8 0.25 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 0.0 109.373 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.591 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 3.3 mm -140.41 -61.46 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.258 179.965 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.729 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 1.2 mp -159.59 50.75 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.133 . . . . 0.0 109.283 179.984 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.701 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 4.8 tt0 30.95 41.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 110.247 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.651 ' CG ' ' N ' ' A' ' 29' ' ' MET . 4.5 ttt180 -171.27 -85.47 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.102 . . . . 0.0 110.288 179.965 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.651 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 5.4 ptp -44.49 -13.57 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.514 1.134 . . . . 0.0 110.981 -179.988 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.764 ' HD1' ' N ' ' A' ' 31' ' ' LEU . 0.1 OUTLIER -70.52 -21.77 62.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.673 179.975 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.764 ' N ' ' HD1' ' A' ' 30' ' ' HIS . 7.2 mt -93.65 -166.06 1.44 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.46 1.1 . . . . 0.0 109.271 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.469 ' CD ' ' HG3' ' A' ' 35' ' ' GLU . 0.0 OUTLIER -178.56 22.47 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.147 . . . . 0.0 110.315 -179.962 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.834 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -74.81 -4.64 38.92 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.548 1.155 . . . . 0.0 110.261 -179.95 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.443 ' O ' ' O ' ' A' ' 35' ' ' GLU . 0.9 OUTLIER -95.45 8.23 43.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 110.995 -179.974 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.469 ' HG3' ' CD ' ' A' ' 32' ' ' ARG . 0.6 OUTLIER -55.3 -160.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 110.227 -179.98 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.522 ' O ' ' C ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -39.87 -30.52 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.347 179.984 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.522 ' C ' ' O ' ' A' ' 36' ' ' LEU . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.351 179.929 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.352 -0.24 . . . . 0.0 110.352 . . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.414 ' HB3' ' CD1' ' A' ' 5' ' ' ILE . 8.3 mm-40 -106.41 66.05 0.69 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.481 1.113 . . . . 0.0 110.288 -179.952 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.415 ' CD1' ' H ' ' A' ' 3' ' ' ILE . 0.1 OUTLIER -94.45 2.21 9.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.307 179.988 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.465 ' CB ' ' HB2' ' A' ' 8' ' ' GLN . 0.0 OUTLIER -100.16 11.98 38.07 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 109.329 -179.993 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.615 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 51.7 mt -72.51 -14.53 17.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 109.295 -179.974 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.615 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 21.1 m95 -133.6 -47.65 0.82 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.563 1.165 . . . . 0.0 108.014 179.962 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 13.0 m-85 -61.6 -12.09 14.25 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.443 1.089 . . . . 0.0 110.939 -179.949 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.465 ' HB2' ' CB ' ' A' ' 4' ' ' LYS . 0.1 OUTLIER -110.69 26.65 10.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 110.272 -179.985 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -114.75 98.73 7.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.566 1.166 . . . . 0.0 109.329 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.443 ' HD2' ' N ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -166.33 -35.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.227 -179.964 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.44 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 13.9 ttt85 -84.12 46.34 1.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.543 1.152 . . . . 0.0 110.308 -179.985 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -119.56 -1.47 10.65 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 0.0 111.019 179.957 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.455 ' C ' ' N ' ' A' ' 15' ' ' LYS . 0.4 OUTLIER -173.88 34.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.143 . . . . 0.0 109.292 -179.988 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.534 ' O ' ' CB ' ' A' ' 15' ' ' LYS . 0.6 OUTLIER 51.0 19.46 0.66 Allowed 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 107.971 -1.122 . . . . 0.0 107.971 -179.966 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.534 ' CB ' ' O ' ' A' ' 14' ' ' TRP . 7.6 mtpt 161.44 61.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 179.939 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.85 51.06 1.64 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.265 179.96 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.673 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER 171.35 -50.66 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.512 1.133 . . . . 0.0 110.359 179.973 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.723 ' O ' ' N ' ' A' ' 20' ' ' ASN . 9.8 p 30.25 84.03 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 179.925 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.509 ' C ' ' O ' ' A' ' 18' ' ' VAL . 58.7 m-85 27.33 31.96 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.452 1.095 . . . . 0.0 111.018 -179.947 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.723 ' N ' ' O ' ' A' ' 18' ' ' VAL . 16.5 t-20 -105.35 -54.34 2.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 109.246 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.475 ' OD1' ' N ' ' A' ' 22' ' ' ALA . 13.3 p30 -98.97 -24.9 14.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 -179.992 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.475 ' N ' ' OD1' ' A' ' 21' ' ' ASP . . . -76.36 -18.69 58.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.277 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.7 ttt-85 -94.66 44.76 1.11 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 110.325 179.977 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.495 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 2.7 m-20 -118.58 -71.74 0.72 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.507 1.129 . . . . 0.0 109.255 -180.0 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.496 HG21 ' CD1' ' A' ' 26' ' ' ILE . 1.4 mp -157.98 -62.85 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 -179.99 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.69 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 1.5 mp -154.27 38.35 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.464 1.103 . . . . 0.0 109.353 179.955 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.653 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 8.0 tt0 39.05 34.62 0.1 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.111 . . . . 0.0 110.267 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.666 ' CG ' ' N ' ' A' ' 29' ' ' MET . 3.7 ttt180 -163.99 -86.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 110.252 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.666 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -44.0 -14.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.405 1.066 . . . . 0.0 111.001 -179.975 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.574 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 7.5 p-80 -70.87 -24.54 62.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.546 1.154 . . . . 0.0 109.578 -179.956 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.547 ' CD1' ' NE2' ' A' ' 33' ' ' GLN . 1.7 pt? -57.26 -161.44 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.121 . . . . 0.0 109.237 -179.916 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.524 ' N ' ' HG ' ' A' ' 31' ' ' LEU . 5.2 tpp180 -179.37 17.19 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.263 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.662 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -43.48 -20.65 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.477 1.11 . . . . 0.0 110.307 179.961 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.495 ' N ' ' C ' ' A' ' 32' ' ' ARG . 5.5 m-85 -61.74 -12.42 16.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.431 1.082 . . . . 0.0 111.014 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.523 ' C ' ' H ' ' A' ' 37' ' ' LEU . 3.2 tt0 -77.87 163.73 25.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 110.308 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.527 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 74.78 -39.74 0.42 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.25 179.949 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.523 ' H ' ' C ' ' A' ' 35' ' ' GLU . 1.7 mt . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.482 1.114 . . . . 0.0 109.332 179.97 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 59.4 mtt180 . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.339 -0.245 . . . . 0.0 110.339 . . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.446 ' NE2' ' OE1' ' A' ' 8' ' ' GLN . 9.8 mt-30 -132.32 43.33 3.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.44 ' O ' ' ND2' ' A' ' 9' ' ' ASN . 0.1 OUTLIER -102.48 6.43 10.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 179.976 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.2 mtpm? -138.4 21.22 2.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.171 . . . . 0.0 109.285 -179.963 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.524 ' HB ' ' CB ' ' A' ' 8' ' ' GLN . 4.0 mm -83.0 4.77 2.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.099 . . . . 0.0 109.317 -179.978 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.48 ' CD1' ' C ' ' A' ' 5' ' ' ILE . 0.2 OUTLIER 61.29 -80.43 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.136 . . . . 0.0 108.001 179.989 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.513 ' N ' ' O ' ' A' ' 5' ' ' ILE . 3.3 m-85 -62.41 -11.22 14.53 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.53 1.144 . . . . 0.0 111.053 179.929 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.524 ' CB ' ' HB ' ' A' ' 5' ' ' ILE . 0.8 OUTLIER -123.41 22.9 9.16 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 110.283 -179.976 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.44 ' ND2' ' O ' ' A' ' 3' ' ' ILE . 0.7 OUTLIER -77.17 -12.38 59.94 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 -179.992 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.576 ' HG2' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -155.24 -41.15 0.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 0.0 110.292 179.999 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.576 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 0.0 OUTLIER 37.86 28.68 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.417 1.073 . . . . 0.0 110.35 -179.994 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.492 ' N ' ' O ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -136.51 7.53 3.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.407 1.067 . . . . 0.0 110.981 -179.956 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.412 ' C ' ' N ' ' A' ' 15' ' ' LYS . 1.5 tppm? -164.51 34.45 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.144 . . . . 0.0 109.289 179.976 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.514 ' CD1' ' HG2' ' A' ' 15' ' ' LYS . 41.1 p90 -54.87 -18.91 5.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 0.0 108.03 179.943 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.538 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 7.7 mmtt -105.86 -77.82 0.58 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.503 1.127 . . . . 0.0 109.315 179.968 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.538 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 3.5 tttp 90.59 -9.8 0.31 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.146 . . . . 0.0 109.218 179.942 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.52 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -75.99 -28.88 58.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 110.317 179.983 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.493 ' O ' ' CB ' ' A' ' 22' ' ' ALA . 0.3 OUTLIER -54.05 -73.29 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.346 179.984 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.467 ' HA ' ' CG ' ' A' ' 23' ' ' ARG . 31.6 m-85 -49.61 -18.52 0.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.13 . . . . 0.0 110.966 179.962 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.52 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 14.1 t-20 -57.99 -64.94 0.74 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.349 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.426 ' C ' ' N ' ' A' ' 23' ' ' ARG . 1.5 m-20 -114.46 -38.75 3.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.439 1.087 . . . . 0.0 109.276 179.99 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.493 ' CB ' ' O ' ' A' ' 18' ' ' VAL . . . -43.22 -27.65 0.25 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.553 1.158 . . . . 0.0 109.264 -179.894 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.467 ' CG ' ' HA ' ' A' ' 19' ' ' PHE . 10.6 mmt85 -88.95 38.62 0.89 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.517 1.135 . . . . 0.0 110.274 -179.966 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.621 ' CG ' ' CD2' ' A' ' 30' ' ' HIS . 1.3 m-20 -104.58 -76.24 0.6 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 -179.976 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.572 ' CD1' ' O ' ' A' ' 24' ' ' ASP . 14.5 mm -147.61 -58.4 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.334 179.936 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.591 ' HB ' ' HG3' ' A' ' 29' ' ' MET . 12.3 mm -135.19 23.74 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 109.273 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.501 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 6.0 tt0 55.95 17.51 2.61 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.522 1.139 . . . . 0.0 110.314 -179.972 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.646 ' CG ' ' N ' ' A' ' 29' ' ' MET . 1.6 ttt180 -177.72 -75.0 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 0.0 110.25 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.646 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.3 OUTLIER -44.48 -12.42 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.494 1.121 . . . . 0.0 111.013 179.962 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.621 ' CD2' ' CG ' ' A' ' 24' ' ' ASP . 18.9 p-80 -68.04 -29.32 68.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 109.507 -179.931 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.497 ' HG ' ' N ' ' A' ' 32' ' ' ARG . 5.4 tp -96.57 -90.58 0.25 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.15 . . . . 0.0 109.357 179.967 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.71 ' C ' ' H ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER 179.42 -29.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 110.244 179.998 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.742 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER 53.88 -2.88 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.549 1.155 . . . . 0.0 110.339 -179.929 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.71 ' H ' ' C ' ' A' ' 32' ' ' ARG . 8.2 p90 9.35 66.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.155 . . . . 0.0 110.972 179.96 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.508 ' N ' ' O ' ' A' ' 33' ' ' GLN . 1.7 tt0 -58.42 -159.81 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.482 1.114 . . . . 0.0 110.309 179.951 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.438 ' C ' ' O ' ' A' ' 35' ' ' GLU . 0.7 OUTLIER -36.75 -33.81 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.315 179.961 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.456 ' N ' ' O ' ' A' ' 35' ' ' GLU . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.304 -179.977 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 6.4 pt20 -134.33 66.32 1.54 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 0.0 110.291 179.97 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -83.74 -6.98 10.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.267 -179.996 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.644 ' O ' ' C ' ' A' ' 5' ' ' ILE . 0.1 OUTLIER 66.87 18.03 10.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.428 1.08 . . . . 0.0 109.26 179.998 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.644 ' C ' ' O ' ' A' ' 4' ' ' LYS . 1.3 mm 18.09 58.1 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.485 1.116 . . . . 0.0 109.3 179.967 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.519 ' N ' ' O ' ' A' ' 4' ' ' LYS . 0.0 OUTLIER 41.73 -89.99 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.518 1.136 . . . . 0.0 107.976 -179.98 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.639 ' N ' ' O ' ' A' ' 5' ' ' ILE . 10.0 m-85 -43.39 -25.87 0.17 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 111.053 -179.953 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.403 ' N ' ' C ' ' A' ' 6' ' ' TRP . 0.6 OUTLIER -92.16 34.76 1.01 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.501 1.126 . . . . 0.0 110.334 179.956 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.486 ' C ' HD21 ' A' ' 9' ' ' ASN . 0.4 OUTLIER -126.49 94.27 4.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.142 . . . . 0.0 109.283 -179.952 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.456 ' HD2' ' N ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -169.04 -36.66 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 110.301 -179.979 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.491 ' O ' ' CE3' ' A' ' 14' ' ' TRP . 6.0 ttp180 -64.84 -17.86 64.62 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.507 1.129 . . . . 0.0 110.222 -179.947 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.44 ' HA ' ' CZ3' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -84.45 11.76 8.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 110.979 -179.98 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.434 ' C ' ' N ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -125.94 4.75 7.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.31 179.986 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.491 ' CE3' ' O ' ' A' ' 11' ' ' ARG . 0.5 OUTLIER 54.75 16.87 1.54 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.563 1.164 . . . . 0.0 107.956 179.945 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.434 ' N ' ' C ' ' A' ' 13' ' ' LYS . 0.8 OUTLIER 40.53 31.02 0.1 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.327 -179.989 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.435 ' N ' ' C ' ' A' ' 14' ' ' TRP . 2.4 tptm -136.89 13.8 3.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.563 1.164 . . . . 0.0 109.3 179.984 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.535 ' O ' ' N ' ' A' ' 19' ' ' PHE . 6.1 mmt180 -115.44 -10.55 11.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.097 . . . . 0.0 110.27 179.932 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.615 ' O ' ' N ' ' A' ' 20' ' ' ASN . 11.3 p -35.03 94.2 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 O-C-N 124.512 1.133 . . . . 0.0 109.233 -179.976 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.535 ' N ' ' O ' ' A' ' 17' ' ' ARG . 52.1 m-85 33.84 27.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 110.989 179.989 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.615 ' N ' ' O ' ' A' ' 18' ' ' VAL . 11.7 t-20 -100.11 -55.42 2.63 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 179.998 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -59.69 -38.18 80.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.135 . . . . 0.0 109.332 -179.995 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -61.49 -19.52 62.16 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.556 1.16 . . . . 0.0 109.344 179.946 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 23.7 mtt180 -92.73 53.79 2.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.563 1.164 . . . . 0.0 110.257 -179.98 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.529 ' HB3' ' CB ' ' A' ' 30' ' ' HIS . 2.7 m-20 -137.76 -74.8 0.4 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 109.333 179.962 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.602 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 0.7 OUTLIER -150.31 -63.94 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 179.968 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.704 ' HB ' ' CG ' ' A' ' 29' ' ' MET . 48.6 mm -149.83 40.81 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.332 179.986 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.707 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 3.6 tt0 37.92 39.25 0.22 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 110.306 -179.999 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.681 ' CG ' ' N ' ' A' ' 29' ' ' MET . 1.3 ttt85 -171.81 -88.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.432 1.083 . . . . 0.0 110.28 -179.987 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.704 ' CG ' ' HB ' ' A' ' 26' ' ' ILE . 1.7 ptp -40.24 -16.71 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.526 1.142 . . . . 0.0 111.009 179.988 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.707 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.3 OUTLIER -65.84 -25.52 67.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.141 . . . . 0.0 109.577 -179.984 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.691 ' N ' ' HD1' ' A' ' 30' ' ' HIS . 1.5 pt? -60.61 -170.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.112 . . . . 0.0 109.238 -179.938 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.58 ' HD3' ' CE2' ' A' ' 34' ' ' TYR . 0.0 OUTLIER 174.34 20.83 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.321 -179.959 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.497 ' CD ' ' N ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -51.3 -15.36 0.37 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 110.319 179.994 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.58 ' CE2' ' HD3' ' A' ' 32' ' ' ARG . 0.9 OUTLIER -79.64 2.07 23.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.959 -179.975 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.471 ' O ' ' N ' ' A' ' 37' ' ' LEU . 0.2 OUTLIER -57.2 -155.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.15 . . . . 0.0 110.285 -179.993 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.453 ' C ' ' O ' ' A' ' 35' ' ' GLU . 1.1 pp -36.37 -33.59 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.286 -179.941 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.471 ' N ' ' O ' ' A' ' 35' ' ' GLU . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.148 . . . . 0.0 109.299 179.985 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.475 ' CA ' HD13 ' A' ' 3' ' ' ILE . 8.3 mtt180 . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 110.311 -0.255 . . . . 0.0 110.311 . . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 5.1 mm100 -82.42 47.24 1.13 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.44 1.088 . . . . 0.0 110.376 179.935 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.475 HD13 ' CA ' ' A' ' 1' ' ' ARG . 0.1 OUTLIER -86.17 0.4 6.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.494 1.121 . . . . 0.0 109.284 -179.966 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.528 ' HA ' ' CE2' ' A' ' 6' ' ' TRP . 2.2 mptp? -86.72 1.27 52.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.257 -179.977 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.466 HG23 ' CB ' ' A' ' 8' ' ' GLN . 2.0 mm -97.95 53.08 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.11 . . . . 0.0 109.351 179.992 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.528 ' CE2' ' HA ' ' A' ' 4' ' ' LYS . 0.6 OUTLIER -64.53 -35.35 80.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 108.021 -179.963 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -67.99 -6.84 24.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 110.975 179.955 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.482 ' HA ' ' CB ' ' A' ' 12' ' ' MET . 0.8 OUTLIER -145.43 22.65 1.49 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.564 1.165 . . . . 0.0 110.259 179.993 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.769 ' ND2' ' N ' ' A' ' 9' ' ' ASN . 0.0 OUTLIER -45.92 -94.53 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.428 1.08 . . . . 0.0 109.252 -179.959 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.467 ' HD3' ' CD ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -148.0 11.56 0.94 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.444 1.09 . . . . 0.0 110.353 -179.973 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.475 ' HG3' ' CG2' ' A' ' 18' ' ' VAL . 0.0 OUTLIER -116.23 -28.12 6.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.544 1.152 . . . . 0.0 110.306 179.966 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.482 ' CB ' ' HA ' ' A' ' 8' ' ' GLN . 11.6 tpt -47.96 -18.96 0.21 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 111.01 -179.957 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.62 ' C ' ' CG ' ' A' ' 14' ' ' TRP . 3.0 mmpt? -69.37 -88.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.123 . . . . 0.0 109.257 179.99 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.62 ' CG ' ' C ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER 176.76 8.62 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 107.936 -1.135 . . . . 0.0 107.936 -179.998 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.519 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 0.1 OUTLIER -125.28 -144.21 0.31 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.476 1.11 . . . . 0.0 109.325 179.975 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.519 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER 88.95 -13.78 0.37 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.562 1.164 . . . . 0.0 109.278 179.991 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 2.4 mtt180 77.41 23.52 0.86 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.436 1.085 . . . . 0.0 110.331 -179.957 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.475 ' CG2' ' HG3' ' A' ' 11' ' ' ARG . 2.9 t -74.81 -55.95 10.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.427 1.08 . . . . 0.0 109.283 -179.979 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.458 ' CD1' ' N ' ' A' ' 19' ' ' PHE . 3.9 m-30 -52.59 -19.33 2.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.155 . . . . 0.0 111.012 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 12.5 t-20 -75.23 -56.68 4.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.461 1.101 . . . . 0.0 109.282 -179.986 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -58.86 -33.9 71.0 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.551 1.157 . . . . 0.0 109.331 179.942 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.416 ' HA ' ' HB2' ' A' ' 27' ' ' GLN . . . -59.32 -16.09 20.03 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.463 1.102 . . . . 0.0 109.339 179.949 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.32 46.24 1.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.434 1.084 . . . . 0.0 110.303 -179.957 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.608 ' CB ' ' CD2' ' A' ' 30' ' ' HIS . 7.1 m-20 -130.93 -80.68 0.53 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 0.0 109.283 -179.97 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.636 ' HB ' ' HB3' ' A' ' 30' ' ' HIS . 4.6 mp -156.61 -58.52 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.358 -179.954 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.669 ' HB ' ' HG3' ' A' ' 29' ' ' MET . 15.4 mm -137.0 33.37 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 109.364 179.919 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.562 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 2.5 tt0 40.42 26.38 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 110.324 -179.959 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.621 ' CG ' ' N ' ' A' ' 29' ' ' MET . 3.6 ttt180 -176.48 -77.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 110.334 -179.975 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.669 ' HG3' ' HB ' ' A' ' 26' ' ' ILE . 0.4 OUTLIER -44.04 -13.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.12 . . . . 0.0 111.035 179.999 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.636 ' HB3' ' HB ' ' A' ' 25' ' ' ILE . 1.8 p80 -67.53 -30.75 70.49 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.474 1.109 . . . . 0.0 109.548 -179.931 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.525 ' N ' ' HD1' ' A' ' 30' ' ' HIS . 1.7 mt -76.67 -162.5 0.26 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -179.974 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.61 20.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.413 1.071 . . . . 0.0 110.363 179.969 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.404 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -57.8 -12.83 3.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.581 1.175 . . . . 0.0 110.294 -179.968 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.597 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.8 p90 -89.04 31.2 0.88 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.11 . . . . 0.0 111.007 179.964 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.456 ' C ' ' N ' ' A' ' 37' ' ' LEU . 1.7 tt0 -57.74 -158.97 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.142 . . . . 0.0 110.271 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.462 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -42.81 -26.93 0.15 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.504 1.127 . . . . 0.0 109.335 179.994 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.456 ' N ' ' C ' ' A' ' 35' ' ' GLU . 2.1 mt . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.57 1.169 . . . . 0.0 109.341 179.924 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.424 ' HB3' ' CD1' ' A' ' 3' ' ' ILE . 78.5 mtt180 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.28 -0.267 . . . . 0.0 110.28 . . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.493 ' N ' HD12 ' A' ' 3' ' ' ILE . 70.7 mt-30 -99.85 41.15 1.18 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.095 . . . . 0.0 110.299 179.987 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.706 ' N ' ' CD1' ' A' ' 3' ' ' ILE . 0.4 OUTLIER -83.18 7.09 1.55 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.451 1.094 . . . . 0.0 109.297 179.992 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 31.6 mttm -73.4 -6.08 43.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.266 -179.938 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.499 ' O ' ' C ' ' A' ' 6' ' ' TRP . 3.5 mt -111.77 77.04 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 0.0 109.324 -179.973 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.51 ' CZ3' ' O ' ' A' ' 3' ' ' ILE . 3.4 m95 -35.01 -73.14 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 -179.987 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.43 ' C ' ' O ' ' A' ' 6' ' ' TRP . 92.5 m-85 -35.54 -42.88 0.24 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.584 1.177 . . . . 0.0 111.043 179.994 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.482 ' N ' ' O ' ' A' ' 5' ' ' ILE . 1.5 tt0 -83.8 49.0 1.53 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.524 1.14 . . . . 0.0 110.342 179.952 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.486 ' C ' HD21 ' A' ' 9' ' ' ASN . 0.4 OUTLIER -123.29 -52.9 1.83 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.568 1.168 . . . . 0.0 109.23 -179.946 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.593 ' O ' ' CZ3' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -124.15 -24.75 4.28 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.422 1.076 . . . . 0.0 110.314 -179.989 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.461 ' HA ' ' CZ2' ' A' ' 14' ' ' TRP . 2.1 ttt-85 -65.95 -9.85 33.67 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.415 1.072 . . . . 0.0 110.332 179.996 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 6.0 ttt -86.46 15.87 5.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.993 179.973 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.11 -53.24 3.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 109.257 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.593 ' CZ3' ' O ' ' A' ' 10' ' ' ARG . 10.7 p90 -96.96 46.98 1.04 Allowed 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.964 -1.125 . . . . 0.0 107.964 -179.924 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.491 ' CG ' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -155.26 70.16 0.73 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.431 1.082 . . . . 0.0 109.305 179.995 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -177.69 36.85 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.572 1.17 . . . . 0.0 109.254 179.954 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.491 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -172.28 -39.55 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.52 1.137 . . . . 0.0 110.339 179.944 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.428 ' CG2' ' HD2' ' A' ' 17' ' ' ARG . 73.4 t -56.57 -68.2 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.435 1.084 . . . . 0.0 109.296 179.979 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 38.1 m-85 -47.61 -20.16 0.24 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 110.989 -179.949 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.491 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 13.6 t-20 -60.62 -55.05 37.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.546 1.154 . . . . 0.0 109.275 179.967 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.586 ' O ' ' CE1' ' A' ' 30' ' ' HIS . 1.1 p30 -89.54 -29.28 19.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 109.282 -179.946 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.05 -21.2 7.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.28 -179.965 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.434 ' CG ' ' O ' ' A' ' 20' ' ' ASN . 0.8 OUTLIER -92.55 52.81 1.95 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.16 . . . . 0.0 110.286 179.979 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.738 ' HB2' ' CE1' ' A' ' 30' ' ' HIS . 1.3 m-20 -136.19 -75.54 0.43 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.544 1.153 . . . . 0.0 109.236 179.946 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.671 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 4.8 mm -143.8 -66.51 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.287 -179.954 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.671 ' CD1' ' O ' ' A' ' 25' ' ' ILE . 20.5 mm -149.76 57.49 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.138 . . . . 0.0 109.258 -179.942 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.825 ' HA ' ' CE1' ' A' ' 30' ' ' HIS . 5.4 tt0 25.08 49.81 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 110.299 -179.964 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.768 ' O ' ' N ' ' A' ' 30' ' ' HIS . 3.7 ttt180 -177.56 -79.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.596 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -30.3 -25.45 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.943 -179.965 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.825 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -58.96 -35.95 74.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 109.601 -179.981 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.588 ' N ' ' O ' ' A' ' 28' ' ' ARG . 0.2 OUTLIER -77.5 -169.52 1.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 179.948 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.625 ' HD2' ' N ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER 177.55 24.77 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.538 1.149 . . . . 0.0 110.311 179.996 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.819 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -73.42 -6.89 49.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.338 179.952 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 6.9 p90 -85.46 14.16 5.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.975 179.931 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 3.9 tt0 -69.68 -16.17 63.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 -179.968 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.497 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -111.18 -18.11 13.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.549 1.156 . . . . 0.0 109.277 -179.965 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.413 ' C ' ' O ' ' A' ' 36' ' ' LEU . 1.6 mt . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.527 1.142 . . . . 0.0 109.341 -179.984 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.4 ptp180 . . . . . 0 N--CA 1.452 -0.367 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 0 0 . 1 . 027 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 24.5 mt-30 59.92 59.47 2.44 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.432 1.083 . . . . 0.0 110.262 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.401 ' CD1' ' H ' ' A' ' 3' ' ' ILE . 0.1 OUTLIER -96.21 4.44 9.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.41 1.069 . . . . 0.0 109.355 179.931 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.469 ' CA ' ' HB2' ' A' ' 8' ' ' GLN . 0.2 OUTLIER -93.72 8.05 42.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.248 -179.962 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.604 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 13.0 mt -76.23 -18.63 15.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.148 . . . . 0.0 109.256 -179.948 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.604 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 23.6 m95 -135.62 -48.36 0.69 Allowed 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.004 -1.11 . . . . 0.0 108.004 -179.957 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 9.6 t80 -60.71 -12.9 11.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.115 . . . . 0.0 111.019 179.972 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.469 ' HB2' ' CA ' ' A' ' 4' ' ' LYS . 4.9 tt0 -104.6 24.68 11.33 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.503 1.127 . . . . 0.0 110.345 -179.983 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -137.33 99.15 3.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.589 1.181 . . . . 0.0 109.303 179.958 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.474 ' CZ ' ' HB2' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 176.01 -34.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.419 1.074 . . . . 0.0 110.259 -179.972 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.508 ' HG3' ' CD1' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -55.41 -18.17 6.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 110.29 -179.959 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -74.37 0.72 13.56 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.496 1.123 . . . . 0.0 110.999 -179.961 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 11.6 tttp -178.59 67.85 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.14 . . . . 0.0 109.356 179.986 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.508 ' CD1' ' HG3' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -80.58 55.25 2.27 Favored 'General case' 0 C--N 1.326 -0.446 0 N-CA-C 108.012 -1.107 . . . . 0.0 108.012 -179.941 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.438 ' O ' ' CG2' ' A' ' 18' ' ' VAL . 0.0 OUTLIER 66.9 125.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.555 1.159 . . . . 0.0 109.307 -179.984 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 3.7 ptpp? -81.72 3.89 23.95 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 109.348 179.979 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.67 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 5.8 ptt180 -111.51 -40.82 4.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.547 1.155 . . . . 0.0 110.288 -179.962 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.674 ' O ' ' N ' ' A' ' 20' ' ' ASN . 61.3 t 32.73 81.53 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.47 1.106 . . . . 0.0 109.308 -179.982 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.479 ' C ' ' O ' ' A' ' 18' ' ' VAL . 19.8 m-85 30.73 29.31 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.456 1.097 . . . . 0.0 111.028 179.977 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.674 ' N ' ' O ' ' A' ' 18' ' ' VAL . 13.5 t-20 -107.17 -54.95 2.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.238 -179.973 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.566 ' O ' ' CE1' ' A' ' 30' ' ' HIS . 1.1 m-20 -81.33 -58.74 2.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.361 -179.995 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.06 -19.61 7.56 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 179.949 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.3 ttt85 -92.39 52.81 1.98 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.514 1.134 . . . . 0.0 110.253 -179.985 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.672 ' HB3' ' CD2' ' A' ' 30' ' ' HIS . 0.9 OUTLIER -134.72 -73.67 0.47 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.564 1.165 . . . . 0.0 109.319 179.956 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.577 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 3.6 mm -143.08 -61.42 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 -179.981 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.632 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 1.5 mp -161.58 60.02 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.854 ' HA ' ' CE1' ' A' ' 30' ' ' HIS . 8.6 tt0 26.31 49.63 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.155 . . . . 0.0 110.316 -179.969 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.692 ' O ' ' N ' ' A' ' 30' ' ' HIS . 3.3 ttt180 -178.25 -73.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 110.337 -179.982 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.617 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.3 OUTLIER -35.78 -20.98 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.554 1.158 . . . . 0.0 110.942 -179.94 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.854 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -64.55 -32.51 74.18 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.126 . . . . 0.0 109.693 179.931 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.551 ' C ' ' CD1' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -53.84 -171.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 0.0 109.336 179.93 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.602 ' HD2' ' N ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER 176.68 23.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 1.152 . . . . 0.0 110.269 179.997 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.766 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -68.51 -7.91 36.52 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.151 . . . . 0.0 110.291 179.988 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.421 ' O ' ' O ' ' A' ' 35' ' ' GLU . 8.2 m-85 -73.54 0.15 13.4 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 111.013 -179.983 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.471 ' O ' ' N ' ' A' ' 37' ' ' LEU . 2.4 tt0 -57.85 -155.18 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 110.293 -179.972 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.449 ' O ' ' C ' ' A' ' 37' ' ' LEU . 1.1 pp -36.1 -33.88 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 179.975 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.471 ' N ' ' O ' ' A' ' 35' ' ' GLU . 1.3 mt . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.513 1.133 . . . . 0.0 109.39 179.978 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.35 0 N-CA-C 110.334 -0.247 . . . . 0.0 110.334 . . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.502 ' O ' ' CG ' ' A' ' 8' ' ' GLN . 1.1 mt-30 -136.84 66.4 1.47 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 110.285 -179.926 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.5 ' CG2' ' O ' ' A' ' 8' ' ' GLN . 0.1 OUTLIER -96.39 5.85 8.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.333 179.995 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.431 ' HA ' ' ND2' ' A' ' 9' ' ' ASN . 0.0 OUTLIER -109.78 20.64 17.83 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.459 1.099 . . . . 0.0 109.328 -179.982 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.487 ' O ' ' N ' ' A' ' 7' ' ' PHE . 3.0 mm -90.26 27.09 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 109.327 -179.952 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.457 ' CD1' ' C ' ' A' ' 5' ' ' ILE . 0.7 OUTLIER 64.4 -77.13 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 108.046 -179.923 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.487 ' N ' ' O ' ' A' ' 5' ' ' ILE . 3.6 t80 -61.11 -11.59 9.26 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 111.023 179.92 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.502 ' CG ' ' O ' ' A' ' 2' ' ' GLN . 1.7 tt0 -105.59 13.2 30.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 110.266 -179.951 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.458 ' C ' ' HG3' ' A' ' 10' ' ' ARG . 0.4 OUTLIER -98.32 94.25 6.65 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.586 1.179 . . . . 0.0 109.263 179.997 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.458 ' HG3' ' C ' ' A' ' 9' ' ' ASN . 0.0 OUTLIER -151.98 -62.42 0.17 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.451 1.094 . . . . 0.0 110.297 179.915 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 12.7 ttt180 69.52 -55.26 0.58 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.127 . . . . 0.0 110.3 -179.975 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.7 mtt -72.72 6.69 2.34 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 111.02 179.983 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.5 tttp -161.92 29.32 0.12 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 109.264 -179.931 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.903 ' HE1' ' NH2' ' A' ' 17' ' ' ARG . 0.0 OUTLIER -86.6 50.85 2.08 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.547 1.154 . . . . 0.0 107.997 179.988 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.437 ' HG2' ' CZ3' ' A' ' 14' ' ' TRP . 3.4 mttp -92.93 34.85 1.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.558 1.161 . . . . 0.0 109.341 179.941 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 2.5 mttt -112.48 -14.44 13.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 109.296 179.94 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.903 ' NH2' ' HE1' ' A' ' 14' ' ' TRP . 0.1 OUTLIER -110.39 -16.5 13.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.451 1.094 . . . . 0.0 110.331 179.964 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 30.7 m -54.77 -54.61 21.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 -179.985 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 10.9 m-85 -50.06 -21.01 1.1 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.439 1.087 . . . . 0.0 110.99 179.991 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.46 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 19.4 t-20 -65.95 -60.84 2.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 20.3 m-20 -54.26 -42.83 70.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 179.954 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.55 -18.11 38.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.59 1.182 . . . . 0.0 109.311 -179.981 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.38 52.45 1.93 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 110.325 179.975 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.693 ' HB2' ' CE1' ' A' ' 30' ' ' HIS . 0.5 OUTLIER -139.65 -77.53 0.33 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.474 1.109 . . . . 0.0 109.272 -179.999 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.638 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 3.5 mp -147.75 -64.85 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.351 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.638 ' CD1' ' O ' ' A' ' 25' ' ' ILE . 23.4 mm -148.45 48.32 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.278 -179.979 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.669 ' N ' ' CE1' ' A' ' 30' ' ' HIS . 4.2 tt0 23.1 49.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.12 . . . . 0.0 110.309 179.988 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.889 ' O ' ' N ' ' A' ' 30' ' ' HIS . 5.9 ttt180 -173.69 -87.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 110.265 -179.986 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.623 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -22.3 -30.31 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.479 1.112 . . . . 0.0 111.04 -179.972 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.889 ' N ' ' O ' ' A' ' 28' ' ' ARG . 1.8 m170 -53.2 -36.92 61.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.584 -179.997 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.617 ' N ' ' O ' ' A' ' 28' ' ' ARG . 2.0 mt -75.68 -164.19 0.33 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 179.956 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.685 ' C ' ' H ' ' A' ' 34' ' ' TYR . 10.4 tpp180 -177.43 -27.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 110.278 179.939 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.644 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER 55.77 -4.47 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.484 1.115 . . . . 0.0 110.329 -179.958 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.685 ' H ' ' C ' ' A' ' 32' ' ' ARG . 2.6 m-30 -62.82 -11.46 18.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 110.973 -179.966 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.514 ' C ' ' H ' ' A' ' 37' ' ' LEU . 0.7 OUTLIER -75.17 163.85 27.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.415 1.072 . . . . 0.0 110.258 -179.981 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.532 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 74.83 -39.66 0.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 109.306 179.963 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.514 ' H ' ' C ' ' A' ' 35' ' ' GLU . 1.7 mt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.321 -179.992 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.459 ' C ' ' CG ' ' A' ' 2' ' ' GLN . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.371 -0.233 . . . . 0.0 110.371 . . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.473 ' N ' HD11 ' A' ' 3' ' ' ILE . 2.3 mt-30 80.24 60.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.543 1.152 . . . . 0.0 110.298 -179.972 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.687 ' N ' ' CD1' ' A' ' 3' ' ' ILE . 0.6 OUTLIER -87.37 29.05 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.439 1.087 . . . . 0.0 109.33 179.982 . . . . . . . . 3 3 . 1 . 029 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.617 ' O ' ' C ' ' A' ' 5' ' ' ILE . 13.4 tttt -79.43 10.4 3.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.301 179.981 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.617 ' C ' ' O ' ' A' ' 4' ' ' LYS . 1.1 mm 21.35 69.99 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.543 1.152 . . . . 0.0 109.322 -179.998 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.538 ' CD1' ' HB3' ' A' ' 4' ' ' LYS . 0.0 OUTLIER -71.67 -36.52 70.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 108.048 179.997 . . . . . . . . 3 3 . 1 . 029 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -85.78 37.99 0.73 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 110.986 179.989 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.457 ' CB ' ' CG2' ' A' ' 5' ' ' ILE . 0.1 OUTLIER 175.71 37.61 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.596 1.185 . . . . 0.0 110.321 179.975 . . . . . . . . 3 3 . 1 . 029 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.455 ' ND2' ' O ' ' A' ' 5' ' ' ILE . 0.4 OUTLIER -112.3 80.7 1.37 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.56 1.162 . . . . 0.0 109.268 -179.915 . . . . . . . . 3 3 . 1 . 029 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.819 ' HE ' ' CA ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -136.78 -55.97 0.73 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 110.33 -179.946 . . . . . . . . 3 3 . 1 . 029 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.669 ' N ' ' HG3' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -54.41 -15.77 1.87 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 110.313 -179.954 . . . . . . . . 3 3 . 1 . 029 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 40.8 mtp -63.85 -9.01 12.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 111.031 179.945 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.9 tttp 175.3 81.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 0.0 109.242 179.999 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.628 ' CD2' ' CE2' ' A' ' 19' ' ' PHE . 34.0 p90 -85.96 12.42 9.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 107.997 179.981 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.569 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 42.4 pttt -37.93 99.92 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.1 . . . . 0.0 109.268 -179.973 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.575 ' O ' ' CB ' ' A' ' 17' ' ' ARG . 4.3 mttt 157.67 -18.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.281 179.962 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.575 ' CB ' ' O ' ' A' ' 16' ' ' LYS . 4.0 mmt180 90.43 35.91 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 110.375 -179.925 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.505 ' CG2' ' NH1' ' A' ' 10' ' ' ARG . 42.8 t -54.23 -63.54 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.541 1.151 . . . . 0.0 109.269 -179.943 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.628 ' CE2' ' CD2' ' A' ' 14' ' ' TRP . 3.3 m-30 -51.77 -19.44 1.66 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.092 . . . . 0.0 110.964 -179.945 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 14.8 t-20 -74.73 -56.97 4.23 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.115 . . . . 0.0 109.274 -179.972 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -58.12 -42.85 86.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 109.255 -179.943 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -62.1 -19.59 63.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.256 -179.968 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.4 mmt85 -91.55 52.48 2.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 110.335 -179.969 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.513 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 0.7 OUTLIER -136.12 -76.56 0.43 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.505 1.128 . . . . 0.0 109.348 179.985 . . . . . . . . 3 3 . 1 . 029 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.591 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 2.9 mm -141.85 -61.95 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.413 1.07 . . . . 0.0 109.276 -179.983 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.726 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 1.2 mp -159.8 50.49 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.303 -179.984 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.708 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 3.7 tt0 31.22 41.33 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.495 1.122 . . . . 0.0 110.366 -179.996 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.675 ' CG ' ' N ' ' A' ' 29' ' ' MET . 3.1 ttt180 -171.35 -85.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 110.339 -179.943 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.675 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 5.7 ptp -44.39 -13.87 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 110.996 179.999 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.76 ' HD1' ' N ' ' A' ' 31' ' ' LEU . 0.1 OUTLIER -70.14 -21.61 63.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 0.0 109.56 -179.961 . . . . . . . . 3 3 . 1 . 029 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.76 ' N ' ' HD1' ' A' ' 30' ' ' HIS . 0.2 OUTLIER -59.16 -161.16 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.587 1.18 . . . . 0.0 109.236 179.979 . . . . . . . . 3 3 . 1 . 029 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.489 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.1 OUTLIER 175.79 24.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 110.315 179.976 . . . . . . . . 3 3 . 1 . 029 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.777 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -73.51 -7.17 50.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.32 179.984 . . . . . . . . 3 3 . 1 . 029 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.511 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.3 p90 -89.33 26.45 1.66 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 110.977 179.996 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.436 ' O ' ' N ' ' A' ' 37' ' ' LEU . 1.6 tt0 -56.67 -162.63 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 110.257 179.968 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.434 ' C ' ' O ' ' A' ' 35' ' ' GLU . 0.7 OUTLIER -37.44 -33.57 0.07 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 109.332 -179.945 . . . . . . . . 3 3 . 1 . 029 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.436 ' N ' ' O ' ' A' ' 35' ' ' GLU . 4.5 pp . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.589 1.181 . . . . 0.0 109.306 179.979 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.337 -0.246 . . . . 0.0 110.337 . . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 80.5 mt-30 65.37 47.57 2.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.149 . . . . 0.0 110.332 -180.0 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.443 ' O ' ' CB ' ' A' ' 4' ' ' LYS . 0.2 OUTLIER -85.18 -10.06 11.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.494 1.121 . . . . 0.0 109.31 -179.979 . . . . . . . . 3 3 . 1 . 030 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.443 ' CB ' ' O ' ' A' ' 3' ' ' ILE . 0.0 OUTLIER 83.14 -4.37 1.25 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 0.0 109.35 179.981 . . . . . . . . 3 3 . 1 . 030 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.607 ' O ' ' CD1' ' A' ' 6' ' ' TRP . 2.5 mt -115.68 -41.24 3.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.559 1.162 . . . . 0.0 109.284 -179.984 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.607 ' CD1' ' O ' ' A' ' 5' ' ' ILE . 0.0 OUTLIER 46.11 -93.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 179.967 . . . . . . . . 3 3 . 1 . 030 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.655 ' CE1' ' NZ ' ' A' ' 15' ' ' LYS . 2.7 t80 -38.36 -53.59 1.5 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.492 1.12 . . . . 0.0 111.004 179.962 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.46 ' CB ' HG23 ' A' ' 5' ' ' ILE . 2.2 mt-30 -99.17 27.26 5.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.533 1.146 . . . . 0.0 110.341 179.955 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.487 ' OD1' ' CD ' ' A' ' 10' ' ' ARG . 4.3 t-20 -38.94 -33.35 0.11 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.579 1.174 . . . . 0.0 109.332 179.962 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.589 ' HG2' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -179.26 -33.17 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.438 1.086 . . . . 0.0 110.324 179.99 . . . . . . . . 3 3 . 1 . 030 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.589 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 9.1 tpt180 67.16 -53.31 0.47 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 110.348 -179.94 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.489 ' N ' ' O ' ' A' ' 10' ' ' ARG . 8.4 ttt -42.18 -20.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 110.993 -179.949 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.648 ' C ' ' CG ' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -74.41 -84.99 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 109.308 179.981 . . . . . . . . 3 3 . 1 . 030 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.648 ' CG ' ' C ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER 176.43 -3.57 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.129 . . . . 0.0 107.98 179.963 . . . . . . . . 3 3 . 1 . 030 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.655 ' NZ ' ' CE1' ' A' ' 7' ' ' PHE . 0.8 OUTLIER 46.7 91.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 0.0 109.327 179.953 . . . . . . . . 3 3 . 1 . 030 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.527 ' O ' ' CB ' ' A' ' 17' ' ' ARG . 1.0 OUTLIER 173.05 -29.72 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.456 1.098 . . . . 0.0 109.339 -179.987 . . . . . . . . 3 3 . 1 . 030 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.527 ' CB ' ' O ' ' A' ' 16' ' ' LYS . 2.1 mtt85 86.31 48.75 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 110.316 179.985 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.631 ' O ' ' N ' ' A' ' 20' ' ' ASN . 6.4 p -37.27 96.32 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 109.263 179.997 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.499 ' N ' ' O ' ' A' ' 17' ' ' ARG . 14.7 m-85 33.84 27.3 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.548 1.155 . . . . 0.0 110.912 179.919 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.631 ' N ' ' O ' ' A' ' 18' ' ' VAL . 6.9 t-20 -89.35 -45.14 9.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.273 179.952 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -62.27 -47.07 85.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.562 1.163 . . . . 0.0 109.323 -179.963 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -58.85 -19.1 38.6 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.122 . . . . 0.0 109.288 179.947 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.56 49.13 1.44 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.571 1.17 . . . . 0.0 110.272 -179.943 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.518 ' HB3' ' CB ' ' A' ' 30' ' ' HIS . 0.5 OUTLIER -128.99 -74.21 0.57 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 0.0 109.326 179.959 . . . . . . . . 3 3 . 1 . 030 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.481 ' CG2' HD12 ' A' ' 26' ' ' ILE . 1.8 mp -149.93 -63.17 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.542 0 O-C-N 124.493 1.121 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.705 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 1.4 mp -154.85 41.4 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 179.991 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.663 ' HA ' ' CD2' ' A' ' 30' ' ' HIS . 4.4 tt0 39.65 37.64 0.34 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.424 1.077 . . . . 0.0 110.28 179.994 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.67 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.8 ttt180 -170.26 -86.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.103 . . . . 0.0 110.315 179.978 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.704 ' CG ' ' HB ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -41.14 -16.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 110.992 -179.979 . . . . . . . . 3 3 . 1 . 030 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.698 ' HD1' ' N ' ' A' ' 31' ' ' LEU . 0.2 OUTLIER -65.17 -25.49 67.75 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.449 1.093 . . . . 0.0 109.571 179.994 . . . . . . . . 3 3 . 1 . 030 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.698 ' N ' ' HD1' ' A' ' 30' ' ' HIS . 2.1 mt -81.26 -163.65 0.64 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.448 1.092 . . . . 0.0 109.323 179.994 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.63 20.59 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 0.0 110.289 179.972 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.4 ' NE2' ' H ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -57.14 -13.13 2.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 110.287 -179.945 . . . . . . . . 3 3 . 1 . 030 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.519 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.4 p90 -88.98 25.76 1.73 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.465 1.103 . . . . 0.0 111.041 179.937 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.452 ' C ' ' N ' ' A' ' 37' ' ' LEU . 0.3 OUTLIER -57.17 -160.37 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.327 -179.969 . . . . . . . . 3 3 . 1 . 030 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.498 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -40.47 -29.13 0.08 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.519 1.137 . . . . 0.0 109.258 179.996 . . . . . . . . 3 3 . 1 . 030 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.452 ' N ' ' C ' ' A' ' 35' ' ' GLU . 4.0 pp . . . . . 0 C--N 1.326 -0.436 0 O-C-N 124.477 1.111 . . . . 0.0 109.379 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 23.3 mmt-85 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.326 -0.25 . . . . 0.0 110.326 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.513 HG23 ' OE1' ' A' ' 27' ' ' GLN . 0.7 OUTLIER -47.41 -45.84 9.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.247 -179.956 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 19.3 m-85 -53.31 -21.43 5.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 111.022 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 11.7 t-20 -78.2 -54.48 6.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.357 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -66.01 -43.75 86.8 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.556 1.16 . . . . 0.0 109.321 179.926 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.3 -19.41 14.19 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.414 1.071 . . . . 0.0 109.34 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -91.71 55.05 2.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 110.313 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.831 ' O ' HD13 ' A' ' 25' ' ' ILE . 2.7 m-20 -142.05 -76.96 0.27 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.344 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.943 HG22 HD12 ' A' ' 26' ' ' ILE . 12.4 mm -143.51 -60.68 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.989 HD13 ' SD ' ' A' ' 29' ' ' MET . 3.2 mp -155.5 31.18 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.117 . . . . 0.0 109.243 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.639 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 7.4 tt0 47.98 32.51 2.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 110.276 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.658 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.7 ttt180 -165.37 -86.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.399 1.062 . . . . 0.0 110.372 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.989 ' SD ' HD13 ' A' ' 26' ' ' ILE . 4.8 ptm -45.03 -13.32 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 0.0 111.019 179.93 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.579 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 6.8 p-80 -69.94 -27.53 64.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.577 -179.934 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.48 HD13 ' NE2' ' A' ' 33' ' ' GLN . 2.3 mt -79.24 -163.69 0.53 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.337 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.404 ' HD2' ' CE2' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -179.9 20.95 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 110.373 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.48 ' NE2' HD13 ' A' ' 31' ' ' LEU . 3.0 pm0 -57.64 -12.91 3.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.151 . . . . 0.0 110.321 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.505 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 2.0 p90 -75.6 -10.7 59.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.484 1.115 . . . . 0.0 110.984 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.639 ' O ' HD23 ' A' ' 36' ' ' LEU . 0.0 OUTLIER -76.96 157.49 31.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 110.271 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.639 HD23 ' O ' ' A' ' 35' ' ' GLU . 0.2 OUTLIER 82.34 -38.49 0.1 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.268 179.931 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.493 ' N ' ' HG ' ' A' ' 36' ' ' LEU . 2.2 mt . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.432 1.082 . . . . 0.0 109.281 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' ARG . . . . . 0.426 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 4.0 mmt180 . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.293 -0.262 . . . . 0.0 110.293 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.495 HG13 ' N ' ' A' ' 19' ' ' PHE . 13.1 p -51.51 -52.07 22.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.512 1.132 . . . . 0.0 109.333 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.495 ' N ' HG13 ' A' ' 18' ' ' VAL . 9.7 m-85 -48.6 -22.35 0.74 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.532 1.145 . . . . 0.0 110.979 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.426 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 15.3 t-20 -69.76 -58.21 4.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.273 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 10.2 m-20 -50.12 -54.79 18.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.289 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -53.77 -20.27 5.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.2 ttt180 -89.71 52.68 2.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 110.355 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.855 ' O ' HD13 ' A' ' 25' ' ' ILE . 1.1 m-20 -141.21 -80.01 0.25 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.109 . . . . 0.0 109.305 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 1.0 ' O ' HD13 ' A' ' 26' ' ' ILE . 4.9 mm -145.39 -64.93 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 179.927 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 1.0 HD13 ' O ' ' A' ' 25' ' ' ILE . 1.9 mm -142.62 25.62 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 0.0 109.298 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.646 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 4.5 tt0 53.34 29.01 8.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.278 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.678 ' CG ' ' N ' ' A' ' 29' ' ' MET . 1.3 ttt85 -166.54 -87.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 110.364 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.678 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -42.78 -15.03 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 0.0 110.989 179.95 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.578 ' N ' ' O ' ' A' ' 28' ' ' ARG . 7.0 p-80 -69.86 -27.2 64.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 109.617 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.567 HD22 HE22 ' A' ' 33' ' ' GLN . 8.0 mt -84.22 -166.67 1.5 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 0.0 109.299 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.452 ' NH1' ' O ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -179.25 22.79 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.551 1.157 . . . . 0.0 110.309 -179.943 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.567 HE22 HD22 ' A' ' 31' ' ' LEU . 3.0 mp0 -74.46 -6.45 48.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.145 . . . . 0.0 110.33 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.606 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 4.8 p90 -88.61 36.02 0.79 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.124 . . . . 0.0 111.005 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.472 ' HB3' HD13 ' A' ' 36' ' ' LEU . 2.9 tt0 -57.64 -158.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.346 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.809 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -43.65 -26.66 0.25 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.516 1.135 . . . . 0.0 109.348 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.809 ' N ' HD22 ' A' ' 36' ' ' LEU . 1.6 mt . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 0.0 109.309 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' ARG . . . . . 0.45 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 81.4 t -51.57 -52.21 22.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.579 1.174 . . . . 0.0 109.321 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 5.7 m-30 -49.03 -21.9 0.79 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 111.008 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.45 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 16.7 t-20 -68.55 -59.07 3.41 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.308 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -52.32 -49.59 63.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.531 1.145 . . . . 0.0 109.355 179.895 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.0 -18.6 14.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.124 . . . . 0.0 109.348 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.1 53.65 2.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 110.335 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.783 ' C ' HD12 ' A' ' 25' ' ' ILE . 0.5 OUTLIER -141.15 -77.76 0.28 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.354 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.938 ' O ' HD13 ' A' ' 26' ' ' ILE . 4.8 mp -149.47 -64.83 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 109.235 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.938 HD13 ' O ' ' A' ' 25' ' ' ILE . 33.0 mm -144.65 40.28 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 0.0 109.306 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.65 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 2.0 tt0 35.13 38.74 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.543 1.152 . . . . 0.0 110.286 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.674 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.7 ttt180 -165.47 -85.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.106 . . . . 0.0 110.305 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.674 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 13.0 ptm -43.77 -14.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 111.022 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.602 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 7.2 p-80 -68.9 -27.96 66.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.154 . . . . 0.0 109.611 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.498 ' C ' ' CD ' ' A' ' 32' ' ' ARG . 2.3 mt -78.7 -163.26 0.45 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.297 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.498 ' CD ' ' C ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -169.34 16.63 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.491 1.119 . . . . 0.0 110.336 -179.929 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 3.4 pm0 -53.6 -13.74 0.71 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.135 . . . . 0.0 110.253 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.413 ' N ' ' C ' ' A' ' 32' ' ' ARG . 1.6 p90 -96.78 -10.95 25.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 110.985 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.489 ' HB3' HD13 ' A' ' 36' ' ' LEU . 3.2 tt0 -59.01 -152.69 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.578 1.174 . . . . 0.0 110.251 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.851 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.61 -28.18 0.07 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.851 ' N ' HD22 ' A' ' 36' ' ' LEU . 4.0 pp . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.14 . . . . 0.0 109.26 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 5.1 ptt180 . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.271 -0.27 . . . . 0.0 110.271 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 3.0 t -80.16 -59.17 3.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 0.0 109.322 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 34.6 m-85 -50.19 -20.43 1.02 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 110.969 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 14.5 t-20 -71.95 -57.88 3.92 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.514 1.134 . . . . 0.0 109.241 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -57.69 -43.5 85.15 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.534 1.146 . . . . 0.0 109.282 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.89 -20.24 8.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.341 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.2 tpt180 -91.52 55.68 2.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.11 . . . . 0.0 110.312 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.549 ' HB3' ' CB ' ' A' ' 30' ' ' HIS . 7.8 m-20 -142.78 -76.78 0.25 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.149 . . . . 0.0 109.273 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.913 HG22 HG12 ' A' ' 26' ' ' ILE . 2.9 mp -146.71 -63.54 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.913 HG12 HG22 ' A' ' 25' ' ' ILE . 27.6 mm -148.36 32.3 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 109.268 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.655 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 2.7 tt0 48.73 35.27 6.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.513 1.133 . . . . 0.0 110.256 179.937 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.655 ' CG ' ' N ' ' A' ' 29' ' ' MET . 4.1 ttt180 -171.03 -87.49 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 110.366 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.667 ' CG ' ' HB ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -38.9 -18.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 111.039 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.655 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.6 OUTLIER -62.84 -28.12 69.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 109.645 179.938 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.504 HD13 ' NE2' ' A' ' 33' ' ' GLN . 1.8 mt -79.12 -162.7 0.42 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.48 1.112 . . . . 0.0 109.294 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.9 tpp85 -179.94 20.92 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.107 . . . . 0.0 110.303 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.504 ' NE2' HD13 ' A' ' 31' ' ' LEU . 3.0 pm0 -57.58 -13.12 3.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 110.239 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.593 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.6 p90 -89.08 32.05 0.84 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.546 1.154 . . . . 0.0 110.963 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.465 ' HB3' HD13 ' A' ' 36' ' ' LEU . 2.7 tt0 -57.58 -158.91 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.147 . . . . 0.0 110.233 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.82 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -43.17 -26.85 0.18 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.542 1.151 . . . . 0.0 109.266 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.82 ' N ' HD22 ' A' ' 36' ' ' LEU . 2.1 mt . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.59 1.181 . . . . 0.0 109.346 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' ARG . . . . . 0.763 ' HD2' HG13 ' A' ' 18' ' ' VAL . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.763 HG13 ' HD2' ' A' ' 17' ' ' ARG . 15.4 m -47.84 -51.62 8.03 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.547 0 O-C-N 124.523 1.139 . . . . 0.0 109.266 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.48 ' CD1' HG23 ' A' ' 18' ' ' VAL . 7.8 m-85 -48.99 -22.1 0.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 111.027 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.441 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 14.5 t-20 -71.0 -57.9 4.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.563 1.164 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -56.21 -40.53 74.18 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.541 1.151 . . . . 0.0 109.291 -179.958 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.27 -19.62 55.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.8 ttt-85 -91.19 54.39 2.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.575 1.172 . . . . 0.0 110.349 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.868 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.7 OUTLIER -144.03 -78.91 0.2 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 0.0 109.341 -179.967 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 1.01 ' O ' HD13 ' A' ' 26' ' ' ILE . 3.3 mm -144.4 -66.62 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 0.0 109.322 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 1.01 HD13 ' O ' ' A' ' 25' ' ' ILE . 2.9 mm -145.18 44.39 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.449 1.093 . . . . 0.0 109.294 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.672 ' HA ' ' HE2' ' A' ' 30' ' ' HIS . 2.0 tt0 35.97 37.03 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.32 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.663 ' CG ' ' N ' ' A' ' 29' ' ' MET . 0.7 OUTLIER -175.23 -81.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 110.333 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.663 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 10.4 ptm -41.48 -18.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 110.979 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.672 ' HE2' ' HA ' ' A' ' 27' ' ' GLN . 1.3 p80 -64.33 -29.47 70.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.663 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.486 HD13 ' NE2' ' A' ' 33' ' ' GLN . 2.1 mt -78.06 -163.3 0.41 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.555 1.159 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -179.77 20.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.617 1.198 . . . . 0.0 110.237 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.486 ' NE2' HD13 ' A' ' 31' ' ' LEU . 3.0 pm0 -57.75 -12.81 3.29 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 0.0 110.304 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.599 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.5 p90 -89.22 31.55 0.88 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 110.929 -179.925 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.426 ' C ' ' N ' ' A' ' 37' ' ' LEU . 0.9 OUTLIER -57.08 -160.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 0.0 110.341 179.963 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.925 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.62 -29.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.29 179.945 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.925 ' N ' HD13 ' A' ' 36' ' ' LEU . 4.1 pp . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.264 -0.273 . . . . 0.0 110.264 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.438 HG13 ' HB2' ' A' ' 22' ' ' ALA . 4.1 t -61.4 -57.01 14.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 109.316 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 14.0 m-85 -48.11 -21.2 0.44 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.95 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.439 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 22.2 t-20 -60.95 -63.14 1.4 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.449 1.093 . . . . 0.0 109.301 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 21' ' ' ASP . . . . . 0.415 ' C ' ' N ' ' A' ' 23' ' ' ARG . 13.4 m-20 -86.54 -39.26 16.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.397 179.939 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.438 ' HB2' HG13 ' A' ' 18' ' ' VAL . . . -47.33 -23.88 0.66 Allowed 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.48 1.112 . . . . 0.0 109.311 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.507 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -88.64 54.21 2.96 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.547 1.154 . . . . 0.0 110.271 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.841 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.9 OUTLIER -141.1 -77.24 0.29 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 109.329 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.962 HG22 HD12 ' A' ' 26' ' ' ILE . 9.4 mm -143.62 -60.59 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.564 1.165 . . . . 0.0 109.332 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.987 HD13 ' SD ' ' A' ' 29' ' ' MET . 3.3 mp -155.08 29.89 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.361 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.645 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 9.1 tt0 49.3 31.97 4.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 110.312 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.657 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.6 ttt-85 -164.94 -86.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.59 1.181 . . . . 0.0 110.299 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.987 ' SD ' HD13 ' A' ' 26' ' ' ILE . 5.8 ptm -45.24 -13.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 111.034 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.575 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 7.6 p-80 -71.98 -26.53 62.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 109.631 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.554 HD22 HE22 ' A' ' 33' ' ' GLN . 7.8 mt -85.34 -167.12 1.72 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 109.276 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.72 23.08 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.579 1.174 . . . . 0.0 110.318 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.719 ' O ' HD23 ' A' ' 36' ' ' LEU . 3.0 mp0 -74.44 -6.48 48.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 110.232 -179.865 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 8.0 m-85 -64.19 -10.13 21.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.431 1.082 . . . . 0.0 111.001 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -72.63 -17.66 61.65 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 110.343 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.719 HD23 ' O ' ' A' ' 33' ' ' GLN . 1.5 pp -84.81 -36.0 21.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.386 179.94 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.451 HD22 ' HA ' ' A' ' 37' ' ' LEU . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.155 . . . . 0.0 109.31 179.925 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' ARG . . . . . 0.486 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.364 -0.236 . . . . 0.0 110.364 . . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.515 HG23 ' N ' ' A' ' 19' ' ' PHE . 34.6 m -47.83 -52.9 5.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.388 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.515 ' N ' HG23 ' A' ' 18' ' ' VAL . 13.3 m-85 -49.65 -21.34 1.01 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 110.985 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.486 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 16.4 t-20 -70.41 -58.52 3.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 109.261 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -72.88 -9.46 58.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 109.31 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.495 ' HB3' ' HA ' ' A' ' 19' ' ' PHE . . . -80.23 -19.95 45.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.472 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -92.26 51.25 1.75 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.328 -179.963 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.853 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.4 OUTLIER -134.83 -76.86 0.46 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.353 1.033 . . . . 0.0 109.301 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.853 HD13 ' O ' ' A' ' 24' ' ' ASP . 5.0 mm -144.14 -61.41 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.327 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 1.024 HD13 ' SD ' ' A' ' 29' ' ' MET . 3.0 mp -155.59 34.6 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.726 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 8.1 tt0 46.82 35.7 3.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 110.268 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.65 ' CG ' ' N ' ' A' ' 29' ' ' MET . 4.3 ttt180 -172.8 -88.03 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.531 1.144 . . . . 0.0 110.383 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 29' ' ' MET . . . . . 1.024 ' SD ' HD13 ' A' ' 26' ' ' ILE . 5.5 ptp -41.9 -15.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 111.03 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.726 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.2 OUTLIER -67.39 -24.31 65.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.573 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.424 HD22 ' CD ' ' A' ' 33' ' ' GLN . 7.4 mt -92.39 -166.92 1.64 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.275 -179.923 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 179.66 24.89 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 110.292 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.424 ' CD ' HD22 ' A' ' 31' ' ' LEU . 3.3 mp0 -82.21 -4.76 57.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.592 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 6.0 p90 -89.16 32.17 0.85 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.545 1.153 . . . . 0.0 110.949 -179.938 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.475 ' HB3' HD13 ' A' ' 36' ' ' LEU . 2.8 tt0 -57.58 -158.64 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.484 1.115 . . . . 0.0 110.294 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.807 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -42.49 -27.32 0.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 109.314 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.807 ' N ' HD22 ' A' ' 36' ' ' LEU . 3.9 pp . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.2 mmt180 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.599 HG13 ' NE2' ' A' ' 27' ' ' GLN . 5.2 t -66.73 -58.13 7.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.263 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.804 ' HA ' ' HB3' ' A' ' 22' ' ' ALA . 37.4 m-85 -47.53 -21.55 0.36 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.44 1.088 . . . . 0.0 110.978 -179.942 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.473 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 13.3 t-20 -64.2 -53.96 41.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.582 1.176 . . . . 0.0 109.321 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -87.16 -19.43 28.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 109.291 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.804 ' HB3' ' HA ' ' A' ' 19' ' ' PHE . . . -62.33 -22.42 66.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.326 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.473 ' CG ' ' O ' ' A' ' 20' ' ' ASN . 2.7 ptt85 -91.39 52.41 2.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 110.374 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.861 ' O ' HD13 ' A' ' 25' ' ' ILE . 9.2 m-20 -135.09 -75.95 0.45 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.428 1.08 . . . . 0.0 109.319 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.861 HD13 ' O ' ' A' ' 24' ' ' ASP . 5.5 mm -143.38 -62.61 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.586 1.179 . . . . 0.0 109.254 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 1.016 HD13 ' SD ' ' A' ' 29' ' ' MET . 1.4 mp -158.86 49.23 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.536 1.148 . . . . 0.0 109.3 -179.945 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.731 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 5.1 tt0 32.27 41.17 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 110.38 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.681 ' CG ' ' N ' ' A' ' 29' ' ' MET . 3.8 ttt180 -171.47 -86.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 110.354 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 29' ' ' MET . . . . . 1.016 ' SD ' HD13 ' A' ' 26' ' ' ILE . 7.6 ptm -43.75 -14.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.963 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.731 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -69.75 -22.26 63.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.454 1.096 . . . . 0.0 109.557 -179.934 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.536 HD22 HE22 ' A' ' 33' ' ' GLN . 6.7 mt -92.82 -166.47 1.54 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 109.395 179.924 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 179.9 23.33 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.458 1.099 . . . . 0.0 110.348 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.536 HE22 HD22 ' A' ' 31' ' ' LEU . 2.8 mp0 -72.85 -8.37 55.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.295 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 9.7 m-85 -82.41 41.44 0.7 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 110.964 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.475 ' HB3' HD13 ' A' ' 36' ' ' LEU . 3.0 tt0 -57.96 -157.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 110.333 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.824 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -42.92 -27.04 0.16 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.354 179.974 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.824 ' N ' HD22 ' A' ' 36' ' ' LEU . 3.9 pp . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.311 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' ARG . . . . . 0.497 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.345 -0.242 . . . . 0.0 110.345 . . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.737 HG23 HE22 ' A' ' 27' ' ' GLN . 4.0 p -48.23 -58.24 1.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.286 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.577 ' H ' HG13 ' A' ' 18' ' ' VAL . 21.9 m-85 -52.23 -19.34 1.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.143 . . . . 0.0 111.009 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.497 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 14.4 t-20 -73.31 -57.6 3.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.095 . . . . 0.0 109.264 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -75.99 -17.39 59.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.323 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.506 ' HB3' ' HA ' ' A' ' 19' ' ' PHE . . . -68.4 -19.82 64.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 179.942 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.488 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -94.14 49.28 1.3 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.391 1.057 . . . . 0.0 110.315 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.794 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.7 m-20 -131.0 -74.99 0.53 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.431 1.082 . . . . 0.0 109.316 -179.944 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.794 HD12 ' O ' ' A' ' 24' ' ' ASP . 0.5 OUTLIER -161.53 -65.56 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.358 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.689 HG22 ' O ' ' A' ' 26' ' ' ILE . 22.3 mm -129.02 17.74 2.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.517 1.136 . . . . 0.0 109.285 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.737 HE22 HG23 ' A' ' 18' ' ' VAL . 13.8 tt0 55.42 21.13 4.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 110.303 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.657 ' CG ' ' N ' ' A' ' 29' ' ' MET . 1.5 ttt85 -166.41 -84.04 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.523 1.14 . . . . 0.0 110.287 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.657 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -44.48 -13.33 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.973 179.949 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.636 ' CG ' ' HB3' ' A' ' 24' ' ' ASP . 7.6 p-80 -71.1 -27.4 63.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 1.163 . . . . 0.0 109.616 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.564 HD22 HE22 ' A' ' 33' ' ' GLN . 7.6 mt -84.9 -166.54 1.51 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.339 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.446 ' HG3' ' CE2' ' A' ' 34' ' ' TYR . 0.6 OUTLIER -179.1 22.84 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.548 1.155 . . . . 0.0 110.228 -179.969 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.564 HE22 HD22 ' A' ' 31' ' ' LEU . 3.0 mp0 -74.52 -6.35 47.96 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.509 1.13 . . . . 0.0 110.309 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.446 ' CE2' ' HG3' ' A' ' 32' ' ' ARG . 9.6 p90 -71.63 -7.62 48.98 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.586 1.179 . . . . 0.0 110.964 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.52 ' C ' ' H ' ' A' ' 37' ' ' LEU . 1.9 tt0 -77.12 163.35 26.69 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.436 1.085 . . . . 0.0 110.321 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 1.041 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 75.14 -38.4 0.37 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.515 1.134 . . . . 0.0 109.251 179.956 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.744 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.9 mt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.25 -179.948 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.299 -0.259 . . . . 0.0 110.299 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.543 HG13 ' N ' ' A' ' 19' ' ' PHE . 9.3 p -99.18 -53.82 7.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.251 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.543 ' N ' HG13 ' A' ' 18' ' ' VAL . 14.7 m-85 -54.53 -18.49 4.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.592 1.183 . . . . 0.0 111.039 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 22.2 t-20 -62.32 -63.5 1.22 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 0.0 109.295 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' ASP . . . . . 0.437 ' C ' ' N ' ' A' ' 23' ' ' ARG . 0.2 OUTLIER -87.03 -41.61 13.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.565 1.166 . . . . 0.0 109.307 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.478 ' CB ' ' O ' ' A' ' 18' ' ' VAL . . . -43.92 -26.3 0.26 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.392 1.058 . . . . 0.0 109.286 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.437 ' N ' ' C ' ' A' ' 21' ' ' ASP . 2.0 ttt85 -88.93 54.3 2.96 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.568 1.167 . . . . 0.0 110.326 179.929 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.867 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.7 OUTLIER -144.82 -78.0 0.2 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.28 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 1.0 HG22 HD12 ' A' ' 26' ' ' ILE . 8.4 mm -145.2 -62.12 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 1.0 HD12 HG22 ' A' ' 25' ' ' ILE . 2.0 mp -153.45 46.34 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.148 . . . . 0.0 109.275 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.619 ' HA ' ' HE1' ' A' ' 30' ' ' HIS . 7.2 tt0 23.91 47.72 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.53 1.144 . . . . 0.0 110.309 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.697 ' O ' ' N ' ' A' ' 30' ' ' HIS . 0.3 OUTLIER 175.92 -69.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 110.308 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.76 ' SD ' HG21 ' A' ' 25' ' ' ILE . 2.7 ppp? -33.98 -23.55 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 1.099 . . . . 0.0 110.954 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.697 ' N ' ' O ' ' A' ' 28' ' ' ARG . 2.0 m80 -60.47 -33.24 72.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.664 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.834 HD12 ' H ' ' A' ' 33' ' ' GLN . 0.2 OUTLIER -55.69 -163.1 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 179.965 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.446 ' N ' ' HG ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER 174.85 25.3 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.436 1.085 . . . . 0.0 110.245 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.834 ' H ' HD12 ' A' ' 31' ' ' LEU . 3.1 mp0 -71.55 -7.93 50.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 110.271 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.621 ' CE2' ' NH2' ' A' ' 28' ' ' ARG . 1.5 m-85 -66.21 -24.58 66.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.107 . . . . 0.0 111.003 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.637 ' O ' HD23 ' A' ' 36' ' ' LEU . 0.5 OUTLIER -71.37 157.5 37.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.557 1.16 . . . . 0.0 110.283 -179.975 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.637 HD23 ' O ' ' A' ' 35' ' ' GLU . 0.2 OUTLIER 83.09 -38.48 0.09 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.445 1.09 . . . . 0.0 109.376 -179.961 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.49 ' N ' ' HG ' ' A' ' 36' ' ' LEU . 2.2 mt . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.397 1.061 . . . . 0.0 109.308 179.926 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' ARG . . . . . 0.453 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.281 -0.266 . . . . 0.0 110.281 . . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.499 HG13 ' N ' ' A' ' 19' ' ' PHE . 7.3 p -46.38 -53.81 2.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.573 1.17 . . . . 0.0 109.295 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.499 ' N ' HG13 ' A' ' 18' ' ' VAL . 34.5 m-85 -49.16 -21.74 0.83 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.543 1.152 . . . . 0.0 110.969 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.453 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 13.0 t-20 -74.85 -55.56 5.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.576 1.173 . . . . 0.0 109.327 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 56.2 m-20 -50.68 -60.12 3.37 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.348 179.945 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.922 ' HB2' ' OE1' ' A' ' 27' ' ' GLN . . . -56.21 -18.93 11.7 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.537 1.148 . . . . 0.0 109.34 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.474 ' CG ' ' O ' ' A' ' 19' ' ' PHE . 14.1 mmt-85 -92.16 43.83 1.15 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 110.245 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.718 ' CB ' ' CE1' ' A' ' 30' ' ' HIS . 0.8 OUTLIER -118.07 -78.13 0.58 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.481 1.113 . . . . 0.0 109.278 180.0 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.852 HG22 ' CD1' ' A' ' 26' ' ' ILE . 2.0 mp -161.74 -48.46 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.465 1.103 . . . . 0.0 109.321 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.852 ' CD1' HG22 ' A' ' 25' ' ' ILE . 0.3 OUTLIER -129.65 13.32 2.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 109.259 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.922 ' OE1' ' HB2' ' A' ' 22' ' ' ALA . 9.3 tt0 61.03 13.35 4.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 110.329 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.725 ' O ' HD22 ' A' ' 31' ' ' LEU . 0.3 OUTLIER 169.19 -71.17 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 110.253 179.998 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.662 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -43.27 -13.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 111.003 179.998 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.718 ' CE1' ' CB ' ' A' ' 24' ' ' ASP . 7.5 p-80 -70.64 -26.57 63.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.62 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.725 HD22 ' O ' ' A' ' 28' ' ' ARG . 1.7 pt? -56.93 -162.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.513 ' N ' ' HG ' ' A' ' 31' ' ' LEU . 0.1 OUTLIER -179.04 16.69 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.429 1.08 . . . . 0.0 110.343 179.957 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.534 HE22 HD11 ' A' ' 31' ' ' LEU . 3.8 pm0 -43.61 -20.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.556 1.16 . . . . 0.0 110.288 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.48 ' N ' ' C ' ' A' ' 32' ' ' ARG . 17.3 m-85 -75.33 51.42 0.56 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 111.028 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.441 ' C ' ' N ' ' A' ' 37' ' ' LEU . 3.7 tt0 -66.5 -158.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 0.0 110.303 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.906 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.49 -29.02 0.08 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.156 . . . . 0.0 109.305 179.948 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.906 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.3 mt . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 109.228 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' ARG . . . . . 0.445 ' O ' ' N ' ' A' ' 20' ' ' ASN . 5.6 mtt180 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.27 -0.27 . . . . 0.0 110.27 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.549 HG23 ' H ' ' A' ' 19' ' ' PHE . 0.0 OUTLIER -41.84 -71.01 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.442 1.089 . . . . 0.0 109.296 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.549 ' H ' HG23 ' A' ' 18' ' ' VAL . 39.7 m-85 -47.37 -20.59 0.22 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.986 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.445 ' N ' ' O ' ' A' ' 17' ' ' ARG . 10.9 t-20 -82.22 -52.44 6.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 109.302 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -52.76 -55.17 24.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.316 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.46 -18.67 52.84 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 109.25 -179.942 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.486 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -91.83 53.11 2.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 110.3 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.505 ' HB3' ' CB ' ' A' ' 30' ' ' HIS . 2.4 m-20 -141.58 -79.28 0.25 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.118 . . . . 0.0 109.257 179.943 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 1.009 HG22 HG12 ' A' ' 26' ' ' ILE . 4.1 mp -146.54 -63.88 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.242 -179.931 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 1.009 HG12 HG22 ' A' ' 25' ' ' ILE . 17.1 mm -144.59 32.48 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.088 . . . . 0.0 109.311 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.71 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 8.3 tt0 45.42 36.15 2.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 0.0 110.277 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.662 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.6 ttt-85 -170.57 -89.84 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.499 1.124 . . . . 0.0 110.29 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.662 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -38.88 -17.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.133 . . . . 0.0 111.007 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.71 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.5 OUTLIER -63.53 -27.55 69.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.427 1.08 . . . . 0.0 109.592 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.9 mt -80.24 -162.94 0.49 Allowed 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.422 1.076 . . . . 0.0 109.278 -179.924 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.565 ' HD2' ' N ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -178.83 15.14 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.522 1.139 . . . . 0.0 110.307 -179.966 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.484 ' CD ' ' N ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -51.81 -14.04 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.559 1.162 . . . . 0.0 110.31 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.553 ' O ' ' CG ' ' A' ' 34' ' ' TYR . 0.7 OUTLIER -85.29 31.0 0.58 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.48 1.113 . . . . 0.0 110.998 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.482 ' HB3' HD13 ' A' ' 36' ' ' LEU . 3.6 tt0 -57.81 -158.43 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.423 1.077 . . . . 0.0 110.246 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.817 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -43.24 -26.8 0.19 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.428 1.08 . . . . 0.0 109.292 -179.968 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.817 ' N ' HD22 ' A' ' 36' ' ' LEU . 2.3 mt . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.281 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 14.2 mtt180 . . . . . 0 N--CA 1.452 -0.338 0 CA-C-O 120.585 0.231 . . . . 0.0 110.38 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.402 ' H ' HG22 ' A' ' 18' ' ' VAL . 1.0 OUTLIER -54.71 -40.69 52.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.442 1.089 . . . . 0.0 109.315 -179.933 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 15.7 m-85 -64.15 -18.58 64.6 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.518 1.136 . . . . 0.0 111.029 179.947 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 12.1 t-20 -81.02 -54.28 5.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 1.101 . . . . 0.0 109.283 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' ASP . . . . . 0.596 ' O ' ' CE1' ' A' ' 30' ' ' HIS . 73.4 m-20 -54.65 -48.61 72.12 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.127 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.76 -18.66 13.43 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 9.4 ttt85 -93.29 52.0 1.71 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.548 1.155 . . . . 0.0 110.322 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.891 ' O ' HD13 ' A' ' 25' ' ' ILE . 1.9 m-20 -133.7 -73.65 0.49 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.443 1.09 . . . . 0.0 109.304 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.891 HD13 ' O ' ' A' ' 24' ' ' ASP . 3.7 mm -143.15 -61.52 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.46 1.1 . . . . 0.0 109.281 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.853 HG22 ' O ' ' A' ' 26' ' ' ILE . 1.5 mp -161.59 60.02 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.301 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.818 ' HA ' ' CE1' ' A' ' 30' ' ' HIS . 5.7 tt0 26.37 49.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.313 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.702 ' O ' ' N ' ' A' ' 30' ' ' HIS . 2.4 ttt180 -177.92 -75.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.152 . . . . 0.0 110.318 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.841 ' SD ' HD13 ' A' ' 26' ' ' ILE . 0.9 OUTLIER -34.73 -21.85 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.496 1.123 . . . . 0.0 110.995 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.818 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 0.2 OUTLIER -61.53 -34.52 75.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.452 1.095 . . . . 0.0 109.561 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.53 ' N ' ' O ' ' A' ' 28' ' ' ARG . 2.0 mt -75.17 -163.19 0.22 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 109.341 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.77 20.86 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.536 1.147 . . . . 0.0 110.304 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.488 ' NE2' HD13 ' A' ' 31' ' ' LEU . 3.0 pm0 -57.7 -12.83 3.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.558 1.161 . . . . 0.0 110.269 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.52 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.8 p90 -88.81 24.65 1.98 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 111.024 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.456 ' C ' ' N ' ' A' ' 37' ' ' LEU . 1.6 tt0 -57.53 -159.01 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.5 1.125 . . . . 0.0 110.32 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.796 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.22 -29.07 0.07 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.796 ' N ' HD13 ' A' ' 36' ' ' LEU . 2.1 mt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.395 1.059 . . . . 0.0 109.267 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' ARG . . . . . 0.426 ' O ' ' N ' ' A' ' 20' ' ' ASN . 2.2 mtt180 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.306 -0.257 . . . . 0.0 110.306 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.587 HG23 ' OE1' ' A' ' 27' ' ' GLN . 4.3 p -46.01 -55.15 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.438 1.086 . . . . 0.0 109.286 179.926 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.479 ' H ' HG13 ' A' ' 18' ' ' VAL . 13.7 m-85 -49.6 -21.23 0.94 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 111.028 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.434 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 10.6 t-20 -82.49 -52.3 6.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 0.0 109.286 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -77.85 -0.71 28.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.448 1.092 . . . . 0.0 109.27 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 18' ' ' VAL . . . -89.48 -21.92 22.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.546 1.154 . . . . 0.0 109.307 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.434 ' CG ' ' O ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -92.95 50.04 1.51 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.408 1.067 . . . . 0.0 110.328 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.637 ' HB2' ' CE1' ' A' ' 30' ' ' HIS . 0.6 OUTLIER -131.25 -73.82 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.12 . . . . 0.0 109.333 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.85 ' O ' HD13 ' A' ' 26' ' ' ILE . 0.9 OUTLIER -150.43 -66.18 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 109.324 179.936 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.85 HD13 ' O ' ' A' ' 25' ' ' ILE . 35.3 mm -151.75 47.85 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.273 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.647 ' N ' ' CE1' ' A' ' 30' ' ' HIS . 5.0 tt0 23.92 50.29 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.495 1.122 . . . . 0.0 110.258 179.947 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.815 ' O ' ' N ' ' A' ' 30' ' ' HIS . 1.1 ttt85 -172.61 -81.93 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.555 1.16 . . . . 0.0 110.294 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.621 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -27.97 -26.63 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 111.006 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.815 ' N ' ' O ' ' A' ' 28' ' ' ARG . 3.0 m80 -56.74 -35.97 69.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.433 1.083 . . . . 0.0 109.612 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.583 ' N ' ' O ' ' A' ' 28' ' ' ARG . 1.9 mt -74.94 -163.15 0.2 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 0.0 109.321 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.4 tpp180 -179.7 20.71 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.47 1.106 . . . . 0.0 110.31 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.75 ' O ' HD23 ' A' ' 36' ' ' LEU . 3.0 pm0 -57.92 -12.75 3.49 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 0.0 110.308 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.453 ' CD1' ' C ' ' A' ' 34' ' ' TYR . 3.1 p90 -75.64 -4.35 39.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.932 -179.934 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -77.89 -16.86 57.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 110.276 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.75 HD23 ' O ' ' A' ' 33' ' ' GLN . 1.5 pp -81.28 -37.03 29.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.26 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.411 ' C ' ' O ' ' A' ' 36' ' ' LEU . 1.4 mt . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.398 1.061 . . . . 0.0 109.311 -179.934 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' ARG . . . . . 0.477 ' O ' ' N ' ' A' ' 19' ' ' PHE . 1.1 mtt-85 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.275 -0.269 . . . . 0.0 110.275 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.602 ' O ' ' N ' ' A' ' 20' ' ' ASN . 96.1 t -52.93 89.72 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 109.273 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.477 ' N ' ' O ' ' A' ' 17' ' ' ARG . 32.1 m-85 36.46 24.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 110.972 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.602 ' N ' ' O ' ' A' ' 18' ' ' VAL . 8.2 t-20 -94.62 -49.81 5.47 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -84.96 -38.36 19.4 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.26 -17.65 30.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 109.291 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 10.9 tpt180 -93.28 49.71 1.43 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.565 1.166 . . . . 0.0 110.32 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.838 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.7 OUTLIER -132.85 -76.38 0.49 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.308 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.838 HD13 ' O ' ' A' ' 24' ' ' ASP . 6.5 mm -143.97 -57.66 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.864 HG22 ' O ' ' A' ' 26' ' ' ILE . 1.7 mp -158.84 41.34 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.242 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.72 ' HA ' ' HE2' ' A' ' 30' ' ' HIS . 9.2 tt0 41.25 32.86 0.22 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.255 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.678 ' CG ' ' N ' ' A' ' 29' ' ' MET . 4.7 ttt180 -176.35 -83.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 110.273 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.764 ' HG3' ' HB ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -40.99 -16.82 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.557 1.161 . . . . 0.0 111.012 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.72 ' HE2' ' HA ' ' A' ' 27' ' ' GLN . 0.6 OUTLIER -66.87 -26.52 66.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.66 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.632 HD22 ' O ' ' A' ' 28' ' ' ARG . 1.7 pt? -58.01 -170.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.428 1.08 . . . . 0.0 109.263 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.569 ' HD3' ' CE2' ' A' ' 34' ' ' TYR . 0.0 OUTLIER 175.71 21.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 179.975 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.558 HE21 HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -55.25 -12.78 1.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 110.332 -179.979 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.569 ' CE2' ' HD3' ' A' ' 32' ' ' ARG . 1.0 OUTLIER -77.74 -8.93 58.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 111.028 179.937 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.461 ' HG2' ' CD ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -58.74 -154.35 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 110.279 -179.985 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.429 ' C ' ' O ' ' A' ' 35' ' ' GLU . 0.7 OUTLIER -37.26 -33.33 0.06 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.115 . . . . 0.0 109.27 -179.985 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.465 ' C ' HD12 ' A' ' 37' ' ' LEU . 4.2 pp . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 109.357 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' ARG . . . . . 0.511 ' HD2' HG23 ' A' ' 18' ' ' VAL . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.341 -0.244 . . . . 0.0 110.341 . . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.511 HG23 ' HD2' ' A' ' 17' ' ' ARG . 16.5 t -65.52 -59.28 4.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.423 1.077 . . . . 0.0 109.307 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.543 ' HA ' ' HB3' ' A' ' 22' ' ' ALA . 6.6 m-30 -48.48 -21.13 0.5 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.54 1.15 . . . . 0.0 111.021 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 17.7 t-20 -66.47 -60.36 2.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.094 . . . . 0.0 109.309 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' ASP . . . . . 0.444 ' OD2' ' CE1' ' A' ' 30' ' ' HIS . 0.9 OUTLIER -75.94 -35.39 59.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 109.295 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.543 ' HB3' ' HA ' ' A' ' 19' ' ' PHE . . . -54.09 -20.36 6.42 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.445 1.09 . . . . 0.0 109.285 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.8 tpt180 -90.83 52.61 2.21 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.516 1.135 . . . . 0.0 110.307 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.864 ' O ' HD13 ' A' ' 25' ' ' ILE . 1.3 m-20 -141.63 -79.84 0.25 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.221 -179.948 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 1.04 ' O ' HD13 ' A' ' 26' ' ' ILE . 5.0 mm -145.35 -64.76 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.533 1.146 . . . . 0.0 109.27 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 1.04 HD13 ' O ' ' A' ' 25' ' ' ILE . 2.0 mm -142.73 25.25 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.133 . . . . 0.0 109.334 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.645 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 8.8 tt0 53.68 28.86 8.54 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 110.348 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.634 ' CG ' ' N ' ' A' ' 29' ' ' MET . 6.3 ttt180 -166.66 -87.31 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.531 1.144 . . . . 0.0 110.316 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.634 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -42.77 -14.98 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 110.959 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.815 ' NE2' HD12 ' A' ' 31' ' ' LEU . 6.6 p-80 -69.18 -28.05 66.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.62 179.951 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.815 HD12 ' NE2' ' A' ' 30' ' ' HIS . 0.2 OUTLIER -82.48 -168.76 2.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.313 179.985 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 178.53 25.0 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 0.0 110.222 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.724 ' NE2' HD23 ' A' ' 31' ' ' LEU . 3.5 mp0 -76.81 -7.55 55.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 110.301 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 16.9 m-85 -83.03 39.53 0.65 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 110.951 -179.921 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.452 ' C ' ' N ' ' A' ' 37' ' ' LEU . 2.5 tt0 -58.35 -160.03 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.105 . . . . 0.0 110.275 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.806 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.57 -29.01 0.08 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.806 ' N ' HD13 ' A' ' 36' ' ' LEU . 3.0 mt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.088 . . . . 0.0 109.304 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.339 -0.245 . . . . 0.0 110.339 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.683 HG12 HE22 ' A' ' 27' ' ' GLN . 29.5 m -55.3 -56.18 12.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.295 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.536 ' N ' HG23 ' A' ' 18' ' ' VAL . 31.3 m-85 -52.07 -19.72 2.05 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.133 . . . . 0.0 111.019 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.431 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 13.0 t-20 -76.74 -55.61 5.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.575 1.172 . . . . 0.0 109.382 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 18.3 m-20 -76.1 -12.63 60.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.42 ' HB3' ' HA ' ' A' ' 19' ' ' PHE . . . -74.14 -20.14 60.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 109.335 179.926 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.466 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -92.12 52.38 1.96 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.299 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.86 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.5 OUTLIER -136.73 -76.37 0.42 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.88 ' O ' HD12 ' A' ' 26' ' ' ILE . 6.7 mm -143.71 -61.5 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 109.319 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 1.061 HD13 ' SD ' ' A' ' 29' ' ' MET . 1.1 mp -154.25 28.69 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.509 1.131 . . . . 0.0 109.343 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.705 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 7.8 tt0 52.7 33.88 14.86 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.564 1.165 . . . . 0.0 110.295 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.644 ' CG ' ' N ' ' A' ' 29' ' ' MET . 0.6 OUTLIER -171.15 -84.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 110.288 179.936 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 29' ' ' MET . . . . . 1.061 ' SD ' HD13 ' A' ' 26' ' ' ILE . 2.3 ptp -44.99 -13.46 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 1.137 . . . . 0.0 110.978 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.705 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.2 OUTLIER -68.53 -24.68 64.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.443 1.09 . . . . 0.0 109.509 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.469 HD23 ' HA ' ' A' ' 31' ' ' LEU . 2.4 mt -82.7 -163.74 0.75 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.142 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.403 ' C ' ' N ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER 179.17 19.94 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 110.29 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.774 ' NE2' ' CG ' ' A' ' 34' ' ' TYR . 0.3 OUTLIER -53.98 -13.99 0.92 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.13 . . . . 0.0 110.262 -179.937 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.774 ' CG ' ' NE2' ' A' ' 33' ' ' GLN . 4.7 m-85 -73.7 48.08 0.26 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.539 1.149 . . . . 0.0 110.97 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.427 ' O ' ' N ' ' A' ' 37' ' ' LEU . 0.4 OUTLIER -57.16 -160.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 110.236 -179.992 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.829 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.76 -28.93 0.08 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.484 1.115 . . . . 0.0 109.331 -179.946 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.829 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.4 mt . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.113 . . . . 0.0 109.313 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' ARG . . . . . 0.461 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.349 -0.241 . . . . 0.0 110.349 . . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.602 HG23 ' OE1' ' A' ' 27' ' ' GLN . 7.6 p -45.74 -52.73 2.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 109.312 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.482 ' N ' HG13 ' A' ' 18' ' ' VAL . 35.8 m-85 -48.11 -22.63 0.66 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.526 1.141 . . . . 0.0 111.024 179.937 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.461 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 14.5 t-20 -71.73 -57.25 4.52 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.43 1.081 . . . . 0.0 109.339 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 21' ' ' ASP . . . . . 0.64 ' O ' ' CE1' ' A' ' 30' ' ' HIS . 0.6 OUTLIER -72.77 -48.5 37.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.439 1.087 . . . . 0.0 109.278 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -48.1 -23.43 0.83 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.403 ' N ' ' C ' ' A' ' 21' ' ' ASP . 4.3 tpt180 -90.52 48.92 1.6 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.493 1.121 . . . . 0.0 110.289 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.73 ' C ' HD12 ' A' ' 25' ' ' ILE . 1.0 OUTLIER -124.33 -71.66 0.71 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.3 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.893 HG22 HD12 ' A' ' 26' ' ' ILE . 3.5 mp -151.81 -63.29 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 109.342 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.893 HD12 HG22 ' A' ' 25' ' ' ILE . 1.3 mp -150.85 64.43 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.1 . . . . 0.0 109.34 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.991 ' HA ' ' CE1' ' A' ' 30' ' ' HIS . 18.7 tt0 20.94 54.57 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 110.269 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.592 ' CG ' ' N ' ' A' ' 29' ' ' MET . 0.0 OUTLIER -178.86 -59.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.323 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.592 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.7 OUTLIER -46.72 -11.08 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.532 1.145 . . . . 0.0 110.967 -179.946 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.991 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -71.26 -31.44 67.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.601 179.968 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.639 ' CD2' ' NE2' ' A' ' 33' ' ' GLN . 0.3 OUTLIER -86.26 -166.65 1.6 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.311 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.424 ' CD ' ' HB2' ' A' ' 35' ' ' GLU . 0.0 OUTLIER 178.86 24.8 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.153 . . . . 0.0 110.253 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.639 ' NE2' ' CD2' ' A' ' 31' ' ' LEU . 3.5 mp0 -79.65 -5.74 55.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 110.282 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.464 ' CD1' ' C ' ' A' ' 34' ' ' TYR . 2.1 p90 -85.38 -15.18 43.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 0.0 111.031 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.518 ' C ' ' H ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -75.74 164.05 26.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.3 179.98 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 1.05 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 74.96 -39.73 0.42 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.302 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.677 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.7 mt . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.522 1.139 . . . . 0.0 109.342 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' ARG . . . . . 0.5 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 1.7 mmt180 . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.238 -0.282 . . . . 0.0 110.238 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.496 HG13 ' H ' ' A' ' 19' ' ' PHE . 4.6 p -45.79 -55.61 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.629 1.206 . . . . 0.0 109.276 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.496 ' H ' HG13 ' A' ' 18' ' ' VAL . 29.4 m-85 -49.73 -21.4 1.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 110.962 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.5 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 15.3 t-20 -72.77 -57.52 4.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.28 -179.92 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 21' ' ' ASP . . . . . 0.592 ' O ' ' CE1' ' A' ' 30' ' ' HIS . 0.6 OUTLIER -65.1 -37.98 89.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 109.34 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.74 -19.34 26.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.091 . . . . 0.0 109.315 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 2.0 tmt_? -93.43 50.78 1.52 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.158 . . . . 0.0 110.313 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.816 ' O ' HD13 ' A' ' 25' ' ' ILE . 1.2 m-20 -131.23 -73.24 0.54 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.573 1.17 . . . . 0.0 109.29 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.816 HD13 ' O ' ' A' ' 24' ' ' ASP . 5.2 mm -142.58 -60.03 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.152 . . . . 0.0 109.28 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.871 HG22 ' O ' ' A' ' 26' ' ' ILE . 2.1 mm -164.94 61.45 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 109.295 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.775 ' HA ' ' CE1' ' A' ' 30' ' ' HIS . 9.5 tt0 25.39 49.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.133 . . . . 0.0 110.278 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.689 ' O ' ' N ' ' A' ' 30' ' ' HIS . 3.2 ttt180 -177.76 -73.36 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.6 1.188 . . . . 0.0 110.288 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.691 ' SD ' HG22 ' A' ' 25' ' ' ILE . 0.0 OUTLIER -35.8 -21.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.135 . . . . 0.0 111.011 -179.938 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.775 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -65.1 -33.52 76.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 109.556 -179.99 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.585 ' N ' ' O ' ' A' ' 28' ' ' ARG . 7.5 mt -82.86 -169.91 2.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.394 1.059 . . . . 0.0 109.273 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.621 ' HD2' ' N ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER 177.79 24.26 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 110.286 179.991 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.48 HE22 HD22 ' A' ' 31' ' ' LEU . 3.0 mp0 -69.82 -7.44 39.9 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.493 1.12 . . . . 0.0 110.319 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 6.9 p90 -81.44 -2.94 51.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 111.041 179.929 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -77.58 -17.38 57.9 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.513 1.133 . . . . 0.0 110.27 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.417 ' O ' ' C ' ' A' ' 37' ' ' LEU . 0.7 OUTLIER -77.75 -39.25 44.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.577 1.173 . . . . 0.0 109.29 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.655 ' C ' HD12 ' A' ' 37' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.137 . . . . 0.0 109.231 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 17' ' ' ARG . . . . . 0.624 ' HD2' HG23 ' A' ' 18' ' ' VAL . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 110.274 -0.269 . . . . 0.0 110.274 . . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.624 HG23 ' HD2' ' A' ' 17' ' ' ARG . 18.9 t -49.7 -52.45 12.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.408 1.068 . . . . 0.0 109.285 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 14.0 m-85 -48.69 -22.02 0.71 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 0.0 111.029 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.458 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 15.7 t-20 -69.58 -58.53 3.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 21' ' ' ASP . . . . . 0.417 ' CB ' ' CD ' ' A' ' 27' ' ' GLN . 0.4 OUTLIER -71.22 -38.08 72.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 109.294 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.46 -18.04 16.38 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.587 1.179 . . . . 0.0 109.251 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 8.0 mtp180 -93.42 51.66 1.64 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 110.378 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.862 ' O ' HD13 ' A' ' 25' ' ' ILE . 6.7 m-20 -137.16 -76.1 0.41 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.567 1.167 . . . . 0.0 109.344 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.978 HG22 HD12 ' A' ' 26' ' ' ILE . 7.0 mm -144.07 -59.24 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.529 1.143 . . . . 0.0 109.239 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 1.002 ' H ' ' CE1' ' A' ' 30' ' ' HIS . 4.3 mp -158.6 26.45 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.459 1.099 . . . . 0.0 109.378 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.627 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 6.7 tt0 32.15 44.33 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.473 1.108 . . . . 0.0 110.343 -179.941 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.76 ' C ' ' H ' ' A' ' 30' ' ' HIS . 4.0 ttt180 -151.28 -79.99 0.11 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.433 1.083 . . . . 0.0 110.286 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.624 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 19.1 ptm -51.69 7.5 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.535 1.147 . . . . 0.0 110.995 -179.906 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 1.002 ' CE1' ' H ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -100.96 -21.23 15.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 0.0 109.645 179.928 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.631 HD22 HE22 ' A' ' 33' ' ' GLN . 11.6 mt -86.53 -168.55 2.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.234 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 178.74 23.69 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.453 1.096 . . . . 0.0 110.256 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.631 HE22 HD22 ' A' ' 31' ' ' LEU . 3.0 mp0 -74.19 -6.61 48.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.436 1.085 . . . . 0.0 110.276 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.413 ' O ' ' O ' ' A' ' 35' ' ' GLU . 5.9 p90 -84.86 -3.49 58.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.465 1.103 . . . . 0.0 110.974 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.454 ' C ' ' N ' ' A' ' 37' ' ' LEU . 1.2 tt0 -58.15 -153.9 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.103 . . . . 0.0 110.34 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.876 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -39.77 -29.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 109.324 179.944 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.876 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.9 mt . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.439 1.087 . . . . 0.0 109.289 -179.993 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 17' ' ' ARG . . . . . 0.45 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.286 -0.264 . . . . 0.0 110.286 . . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.518 HG12 ' N ' ' A' ' 19' ' ' PHE . 1.2 t -54.29 -54.21 23.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.433 1.083 . . . . 0.0 109.257 179.994 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.518 ' N ' HG12 ' A' ' 18' ' ' VAL . 7.5 m-85 -48.94 -21.87 0.74 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.973 179.991 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.45 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 19.0 t-20 -66.21 -60.21 3.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.295 -179.972 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -49.82 -54.17 20.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 109.274 -179.949 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -52.59 -21.28 3.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 109.251 -179.967 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.01 56.14 3.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 110.338 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.943 ' O ' HD13 ' A' ' 25' ' ' ILE . 4.5 m-20 -142.99 -76.8 0.25 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 0.0 109.373 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.943 HD13 ' O ' ' A' ' 24' ' ' ASP . 3.3 mm -140.41 -61.46 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.258 179.965 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.919 HD13 ' SD ' ' A' ' 29' ' ' MET . 1.2 mp -159.59 50.75 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.133 . . . . 0.0 109.283 179.984 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.703 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 4.8 tt0 30.95 41.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 110.247 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.651 ' CG ' ' N ' ' A' ' 29' ' ' MET . 4.5 ttt180 -171.27 -85.47 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.102 . . . . 0.0 110.288 179.965 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.919 ' SD ' HD13 ' A' ' 26' ' ' ILE . 5.4 ptp -44.49 -13.57 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.514 1.134 . . . . 0.0 110.981 -179.988 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.703 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -70.52 -21.77 62.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.673 179.975 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.533 HD22 HE22 ' A' ' 33' ' ' GLN . 7.2 mt -93.65 -166.06 1.44 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.46 1.1 . . . . 0.0 109.271 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.468 ' CD ' ' HG3' ' A' ' 35' ' ' GLU . 0.0 OUTLIER -178.56 22.47 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.147 . . . . 0.0 110.315 -179.962 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.533 HE22 HD22 ' A' ' 31' ' ' LEU . 3.0 mp0 -74.81 -4.64 38.92 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.548 1.155 . . . . 0.0 110.261 -179.95 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.443 ' O ' ' O ' ' A' ' 35' ' ' GLU . 0.9 OUTLIER -95.45 8.23 43.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 110.995 -179.974 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.468 ' HG3' ' CD ' ' A' ' 32' ' ' ARG . 0.6 OUTLIER -55.3 -160.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 110.227 -179.98 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.848 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -39.87 -30.52 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.347 179.984 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.848 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.351 179.929 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 17' ' ' ARG . . . . . 0.673 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.359 -0.237 . . . . 0.0 110.359 . . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.723 ' O ' ' N ' ' A' ' 20' ' ' ASN . 9.8 p 30.25 84.03 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 179.925 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.509 ' C ' ' O ' ' A' ' 18' ' ' VAL . 58.7 m-85 27.33 31.96 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.452 1.095 . . . . 0.0 111.018 -179.947 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.723 ' N ' ' O ' ' A' ' 18' ' ' VAL . 16.5 t-20 -105.35 -54.34 2.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 109.246 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 21' ' ' ASP . . . . . 0.475 ' OD1' ' N ' ' A' ' 22' ' ' ALA . 13.3 p30 -98.97 -24.9 14.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 -179.992 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.475 ' N ' ' OD1' ' A' ' 21' ' ' ASP . . . -76.36 -18.69 58.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.277 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.7 ttt-85 -94.66 44.76 1.11 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 110.325 179.977 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.642 ' O ' HD12 ' A' ' 25' ' ' ILE . 2.7 m-20 -118.58 -71.74 0.72 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.507 1.129 . . . . 0.0 109.255 -180.0 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.799 ' CG2' HD12 ' A' ' 26' ' ' ILE . 1.4 mp -157.98 -62.85 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 -179.99 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.852 HG22 ' O ' ' A' ' 26' ' ' ILE . 1.5 mp -154.27 38.35 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.464 1.103 . . . . 0.0 109.353 179.955 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.653 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 8.0 tt0 39.05 34.62 0.1 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.111 . . . . 0.0 110.267 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.748 ' O ' HD22 ' A' ' 31' ' ' LEU . 3.7 ttt180 -163.99 -86.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 110.252 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.666 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -44.0 -14.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.405 1.066 . . . . 0.0 111.001 -179.975 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.586 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 7.5 p-80 -70.87 -24.54 62.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.546 1.154 . . . . 0.0 109.578 -179.956 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.748 HD22 ' O ' ' A' ' 28' ' ' ARG . 1.7 pt? -57.26 -161.44 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.121 . . . . 0.0 109.237 -179.916 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.524 ' N ' ' HG ' ' A' ' 31' ' ' LEU . 5.2 tpp180 -179.37 17.19 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.263 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.573 HE22 HD11 ' A' ' 31' ' ' LEU . 3.8 pm0 -43.48 -20.65 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.477 1.11 . . . . 0.0 110.307 179.961 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.495 ' N ' ' C ' ' A' ' 32' ' ' ARG . 5.5 m-85 -61.74 -12.42 16.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.431 1.082 . . . . 0.0 111.014 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.531 ' C ' ' H ' ' A' ' 37' ' ' LEU . 3.2 tt0 -77.87 163.73 25.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 110.308 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 1.049 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 74.78 -39.74 0.42 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.25 179.949 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.685 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.7 mt . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.482 1.114 . . . . 0.0 109.332 179.97 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 17' ' ' ARG . . . . . 0.52 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.317 -0.253 . . . . 0.0 110.317 . . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.702 ' O ' ' HB3' ' A' ' 22' ' ' ALA . 0.3 OUTLIER -54.05 -73.29 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.346 179.984 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.687 ' H ' HG23 ' A' ' 18' ' ' VAL . 31.6 m-85 -49.61 -18.52 0.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.13 . . . . 0.0 110.966 179.962 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.52 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 14.1 t-20 -57.99 -64.94 0.74 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.349 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 21' ' ' ASP . . . . . 0.426 ' C ' ' N ' ' A' ' 23' ' ' ARG . 1.5 m-20 -114.46 -38.75 3.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.439 1.087 . . . . 0.0 109.276 179.99 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.748 ' HB2' ' OE1' ' A' ' 27' ' ' GLN . . . -43.22 -27.65 0.25 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.553 1.158 . . . . 0.0 109.264 -179.894 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.496 ' CG ' ' HA ' ' A' ' 19' ' ' PHE . 10.6 mmt85 -88.95 38.62 0.89 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.517 1.135 . . . . 0.0 110.274 -179.966 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.832 ' O ' HD13 ' A' ' 25' ' ' ILE . 1.3 m-20 -104.58 -76.24 0.6 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 -179.976 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.968 ' O ' HD13 ' A' ' 26' ' ' ILE . 14.5 mm -147.61 -58.4 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.334 179.936 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.968 HD13 ' O ' ' A' ' 25' ' ' ILE . 12.3 mm -135.19 23.74 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 109.273 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.748 ' OE1' ' HB2' ' A' ' 22' ' ' ALA . 6.0 tt0 55.95 17.51 2.61 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.522 1.139 . . . . 0.0 110.314 -179.972 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.646 ' CG ' ' N ' ' A' ' 29' ' ' MET . 1.6 ttt180 -177.72 -75.0 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 0.0 110.25 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.646 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.3 OUTLIER -44.48 -12.42 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.494 1.121 . . . . 0.0 111.013 179.962 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.621 ' CD2' ' CG ' ' A' ' 24' ' ' ASP . 18.9 p-80 -68.04 -29.32 68.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 109.507 -179.931 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.496 ' HG ' ' N ' ' A' ' 32' ' ' ARG . 5.4 tp -96.57 -90.58 0.25 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.15 . . . . 0.0 109.357 179.967 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.721 ' C ' ' H ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER 179.42 -29.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 110.244 179.998 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.761 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER 53.88 -2.88 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.549 1.155 . . . . 0.0 110.339 -179.929 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.721 ' H ' ' C ' ' A' ' 32' ' ' ARG . 8.2 p90 9.35 66.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.155 . . . . 0.0 110.972 179.96 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.508 ' N ' ' O ' ' A' ' 33' ' ' GLN . 1.7 tt0 -58.42 -159.81 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.482 1.114 . . . . 0.0 110.309 179.951 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.438 ' C ' ' O ' ' A' ' 35' ' ' GLU . 0.7 OUTLIER -36.75 -33.81 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.315 179.961 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.456 ' N ' ' O ' ' A' ' 35' ' ' GLU . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.304 -179.977 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 17' ' ' ARG . . . . . 0.535 ' O ' ' N ' ' A' ' 19' ' ' PHE . 6.1 mmt180 . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.27 -0.27 . . . . 0.0 110.27 . . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.652 ' O ' HG13 ' A' ' 18' ' ' VAL . 11.3 p -35.03 94.2 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 O-C-N 124.512 1.133 . . . . 0.0 109.233 -179.976 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.535 ' N ' ' O ' ' A' ' 17' ' ' ARG . 52.1 m-85 33.84 27.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 110.989 179.989 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.615 ' N ' ' O ' ' A' ' 18' ' ' VAL . 11.7 t-20 -100.11 -55.42 2.63 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 179.998 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -59.69 -38.18 80.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.135 . . . . 0.0 109.332 -179.995 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -61.49 -19.52 62.16 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.556 1.16 . . . . 0.0 109.344 179.946 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 23.7 mtt180 -92.73 53.79 2.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.563 1.164 . . . . 0.0 110.257 -179.98 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.529 ' HB3' ' CB ' ' A' ' 30' ' ' HIS . 2.7 m-20 -137.76 -74.8 0.4 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 109.333 179.962 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.796 ' O ' HD13 ' A' ' 26' ' ' ILE . 0.7 OUTLIER -150.31 -63.94 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 179.968 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.796 HD13 ' O ' ' A' ' 25' ' ' ILE . 48.6 mm -149.83 40.81 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.332 179.986 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.722 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 3.6 tt0 37.92 39.25 0.22 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 110.306 -179.999 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.681 ' CG ' ' N ' ' A' ' 29' ' ' MET . 1.3 ttt85 -171.81 -88.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.432 1.083 . . . . 0.0 110.28 -179.987 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.704 ' CG ' ' HB ' ' A' ' 26' ' ' ILE . 1.7 ptp -40.24 -16.71 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.526 1.142 . . . . 0.0 111.009 179.988 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.722 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.3 OUTLIER -65.84 -25.52 67.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.141 . . . . 0.0 109.577 -179.984 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.563 HD12 HE21 ' A' ' 33' ' ' GLN . 1.5 pt? -60.61 -170.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.112 . . . . 0.0 109.238 -179.938 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.579 ' HD3' ' CE2' ' A' ' 34' ' ' TYR . 0.0 OUTLIER 174.34 20.83 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.321 -179.959 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.563 HE21 HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -51.3 -15.36 0.37 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 110.319 179.994 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.579 ' CE2' ' HD3' ' A' ' 32' ' ' ARG . 0.9 OUTLIER -79.64 2.07 23.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.959 -179.975 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.471 ' O ' ' N ' ' A' ' 37' ' ' LEU . 0.2 OUTLIER -57.2 -155.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.15 . . . . 0.0 110.285 -179.993 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.453 ' C ' ' O ' ' A' ' 35' ' ' GLU . 1.1 pp -36.37 -33.59 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.286 -179.941 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.471 ' N ' ' O ' ' A' ' 35' ' ' GLU . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.148 . . . . 0.0 109.299 179.985 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 2.4 mtt180 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 0 0 . 1 . 025 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 2.9 t -74.81 -55.95 10.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.427 1.08 . . . . 0.0 109.283 -179.979 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.458 ' CD1' ' N ' ' A' ' 19' ' ' PHE . 3.9 m-30 -52.59 -19.33 2.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.155 . . . . 0.0 111.012 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 12.5 t-20 -75.23 -56.68 4.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.461 1.101 . . . . 0.0 109.282 -179.986 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -58.86 -33.9 71.0 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.551 1.157 . . . . 0.0 109.331 179.942 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.32 -16.09 20.03 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.463 1.102 . . . . 0.0 109.339 179.949 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.32 46.24 1.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.434 1.084 . . . . 0.0 110.303 -179.957 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.904 ' C ' HD12 ' A' ' 25' ' ' ILE . 7.1 m-20 -130.93 -80.68 0.53 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 0.0 109.283 -179.97 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 1.018 HG22 HG12 ' A' ' 26' ' ' ILE . 4.6 mp -156.61 -58.52 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.358 -179.954 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 1.018 HG12 HG22 ' A' ' 25' ' ' ILE . 15.4 mm -137.0 33.37 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 109.364 179.919 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.578 ' HA ' ' HE2' ' A' ' 30' ' ' HIS . 2.5 tt0 40.42 26.38 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 110.324 -179.959 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.621 ' CG ' ' N ' ' A' ' 29' ' ' MET . 3.6 ttt180 -176.48 -77.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 110.334 -179.975 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.667 ' HG3' ' HB ' ' A' ' 26' ' ' ILE . 0.4 OUTLIER -44.04 -13.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.12 . . . . 0.0 111.035 179.999 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.636 ' HB3' ' HB ' ' A' ' 25' ' ' ILE . 1.8 p80 -67.53 -30.75 70.49 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.474 1.109 . . . . 0.0 109.548 -179.931 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.507 HD13 ' NE2' ' A' ' 33' ' ' GLN . 1.7 mt -76.67 -162.5 0.26 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -179.974 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.61 20.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.413 1.071 . . . . 0.0 110.363 179.969 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.507 ' NE2' HD13 ' A' ' 31' ' ' LEU . 3.0 pm0 -57.8 -12.83 3.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.581 1.175 . . . . 0.0 110.294 -179.968 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.597 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.8 p90 -89.04 31.2 0.88 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.11 . . . . 0.0 111.007 179.964 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.466 ' HB3' HD13 ' A' ' 36' ' ' LEU . 1.7 tt0 -57.74 -158.97 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.142 . . . . 0.0 110.271 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.81 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -42.81 -26.93 0.15 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.504 1.127 . . . . 0.0 109.335 179.994 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.81 ' N ' HD22 ' A' ' 36' ' ' LEU . 2.1 mt . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.57 1.169 . . . . 0.0 109.341 179.924 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 17' ' ' ARG . . . . . 0.559 ' HD2' HG23 ' A' ' 18' ' ' VAL . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.339 -0.245 . . . . 0.0 110.339 . . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.729 HG13 ' OE1' ' A' ' 27' ' ' GLN . 73.4 t -56.57 -68.2 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.435 1.084 . . . . 0.0 109.296 179.979 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.803 ' HA ' ' HB3' ' A' ' 22' ' ' ALA . 38.1 m-85 -47.61 -20.16 0.24 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 110.989 -179.949 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.491 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 13.6 t-20 -60.62 -55.05 37.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.546 1.154 . . . . 0.0 109.275 179.967 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 21' ' ' ASP . . . . . 0.586 ' O ' ' CE1' ' A' ' 30' ' ' HIS . 1.1 p30 -89.54 -29.28 19.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 109.282 -179.946 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.803 ' HB3' ' HA ' ' A' ' 19' ' ' PHE . . . -54.05 -21.2 7.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.28 -179.965 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.434 ' CG ' ' O ' ' A' ' 20' ' ' ASN . 0.8 OUTLIER -92.55 52.81 1.95 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.16 . . . . 0.0 110.286 179.979 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.847 ' O ' HD13 ' A' ' 25' ' ' ILE . 1.3 m-20 -136.19 -75.54 0.43 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.544 1.153 . . . . 0.0 109.236 179.946 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.915 ' O ' HD13 ' A' ' 26' ' ' ILE . 4.8 mm -143.8 -66.51 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.287 -179.954 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.915 HD13 ' O ' ' A' ' 25' ' ' ILE . 20.5 mm -149.76 57.49 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.138 . . . . 0.0 109.258 -179.942 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.78 ' HA ' ' CE1' ' A' ' 30' ' ' HIS . 5.4 tt0 25.08 49.81 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 110.299 -179.964 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.768 ' O ' ' N ' ' A' ' 30' ' ' HIS . 3.7 ttt180 -177.56 -79.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.674 ' HE2' HG21 ' A' ' 25' ' ' ILE . 0.0 OUTLIER -30.3 -25.45 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.943 -179.965 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.78 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -58.96 -35.95 74.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 109.601 -179.981 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.751 HD23 ' NE2' ' A' ' 33' ' ' GLN . 0.2 OUTLIER -77.5 -169.52 1.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 179.948 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.626 ' HD2' ' N ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER 177.55 24.77 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.538 1.149 . . . . 0.0 110.311 179.996 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.751 ' NE2' HD23 ' A' ' 31' ' ' LEU . 3.5 mp0 -73.42 -6.89 49.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.338 179.952 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.711 ' HB2' HD12 ' A' ' 37' ' ' LEU . 6.9 p90 -85.46 14.16 5.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.975 179.931 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 3.9 tt0 -69.68 -16.17 63.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 -179.968 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.79 ' C ' HD22 ' A' ' 36' ' ' LEU . 0.0 OUTLIER -111.18 -18.11 13.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.549 1.156 . . . . 0.0 109.277 -179.965 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.711 HD12 ' HB2' ' A' ' 34' ' ' TYR . 1.6 mt . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.527 1.142 . . . . 0.0 109.341 -179.984 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 17' ' ' ARG . . . . . 0.67 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 5.8 ptt180 . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.674 ' O ' ' N ' ' A' ' 20' ' ' ASN . 61.3 t 32.73 81.53 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.47 1.106 . . . . 0.0 109.308 -179.982 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.479 ' C ' ' O ' ' A' ' 18' ' ' VAL . 19.8 m-85 30.73 29.31 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.456 1.097 . . . . 0.0 111.028 179.977 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.674 ' N ' ' O ' ' A' ' 18' ' ' VAL . 13.5 t-20 -107.17 -54.95 2.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.238 -179.973 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 21' ' ' ASP . . . . . 0.566 ' O ' ' CE1' ' A' ' 30' ' ' HIS . 1.1 m-20 -81.33 -58.74 2.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.361 -179.995 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.06 -19.61 7.56 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 179.949 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.3 ttt85 -92.39 52.81 1.98 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.514 1.134 . . . . 0.0 110.253 -179.985 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.887 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.9 OUTLIER -134.72 -73.67 0.47 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.564 1.165 . . . . 0.0 109.319 179.956 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.887 HD13 ' O ' ' A' ' 24' ' ' ASP . 3.6 mm -143.08 -61.42 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 -179.981 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.853 HG22 ' O ' ' A' ' 26' ' ' ILE . 1.5 mp -161.58 60.02 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.809 ' HA ' ' CE1' ' A' ' 30' ' ' HIS . 8.6 tt0 26.31 49.63 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.155 . . . . 0.0 110.316 -179.969 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.692 ' O ' ' N ' ' A' ' 30' ' ' HIS . 3.3 ttt180 -178.25 -73.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 110.337 -179.982 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.825 ' SD ' HD13 ' A' ' 26' ' ' ILE . 0.3 OUTLIER -35.78 -20.98 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.554 1.158 . . . . 0.0 110.942 -179.94 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.809 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -64.55 -32.51 74.18 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.126 . . . . 0.0 109.693 179.931 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.86 HD13 ' C ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -53.84 -171.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 0.0 109.336 179.93 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.734 ' N ' HD22 ' A' ' 31' ' ' LEU . 0.0 OUTLIER 176.68 23.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 1.152 . . . . 0.0 110.269 179.997 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.655 ' H ' HD22 ' A' ' 31' ' ' LEU . 3.4 mp0 -68.51 -7.91 36.52 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.151 . . . . 0.0 110.291 179.988 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.421 ' O ' ' O ' ' A' ' 35' ' ' GLU . 8.2 m-85 -73.54 0.15 13.4 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 111.013 -179.983 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.471 ' O ' ' N ' ' A' ' 37' ' ' LEU . 2.4 tt0 -57.85 -155.18 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 110.293 -179.972 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.449 ' O ' ' C ' ' A' ' 37' ' ' LEU . 1.1 pp -36.1 -33.88 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 179.975 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.471 ' N ' ' O ' ' A' ' 35' ' ' GLU . 1.3 mt . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.513 1.133 . . . . 0.0 109.39 179.978 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 17' ' ' ARG . . . . . 0.46 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.523 HG23 ' N ' ' A' ' 19' ' ' PHE . 30.7 m -54.77 -54.61 21.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 -179.985 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.523 ' N ' HG23 ' A' ' 18' ' ' VAL . 10.9 m-85 -50.06 -21.01 1.1 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.439 1.087 . . . . 0.0 110.99 179.991 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.46 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 19.4 t-20 -65.95 -60.84 2.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 20.3 m-20 -54.26 -42.83 70.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 179.954 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.55 -18.11 38.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.59 1.182 . . . . 0.0 109.311 -179.981 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.38 52.45 1.93 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 110.325 179.975 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.694 ' HB2' ' CE1' ' A' ' 30' ' ' HIS . 0.5 OUTLIER -139.65 -77.53 0.33 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.474 1.109 . . . . 0.0 109.272 -179.999 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.901 HG22 HG12 ' A' ' 26' ' ' ILE . 3.5 mp -147.75 -64.85 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.351 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.901 HG12 HG22 ' A' ' 25' ' ' ILE . 23.4 mm -148.45 48.32 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.278 -179.979 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.669 ' N ' ' CE1' ' A' ' 30' ' ' HIS . 4.2 tt0 23.1 49.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.12 . . . . 0.0 110.309 179.988 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.889 ' O ' ' N ' ' A' ' 30' ' ' HIS . 5.9 ttt180 -173.69 -87.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 110.265 -179.986 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.623 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -22.3 -30.31 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.479 1.112 . . . . 0.0 111.04 -179.972 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.889 ' N ' ' O ' ' A' ' 28' ' ' ARG . 1.8 m170 -53.2 -36.92 61.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.584 -179.997 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.617 ' N ' ' O ' ' A' ' 28' ' ' ARG . 2.0 mt -75.68 -164.19 0.33 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 179.956 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.694 ' C ' ' H ' ' A' ' 34' ' ' TYR . 10.4 tpp180 -177.43 -27.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 110.278 179.939 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER 55.77 -4.47 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.484 1.115 . . . . 0.0 110.329 -179.958 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.694 ' H ' ' C ' ' A' ' 32' ' ' ARG . 2.6 m-30 -62.82 -11.46 18.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 110.973 -179.966 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.522 ' C ' ' H ' ' A' ' 37' ' ' LEU . 0.7 OUTLIER -75.17 163.85 27.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.415 1.072 . . . . 0.0 110.258 -179.981 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 1.046 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 74.83 -39.66 0.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 109.306 179.963 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.674 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.7 mt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.321 -179.992 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.0 mmt180 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.375 -0.231 . . . . 0.0 110.375 . . . . . . . . . 0 0 . 1 . 029 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 42.8 t -54.23 -63.54 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.541 1.151 . . . . 0.0 109.269 -179.943 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.475 ' N ' ' CD1' ' A' ' 19' ' ' PHE . 3.3 m-30 -51.77 -19.44 1.66 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.092 . . . . 0.0 110.964 -179.945 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 14.8 t-20 -74.73 -56.97 4.23 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.115 . . . . 0.0 109.274 -179.972 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -58.12 -42.85 86.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 109.255 -179.943 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -62.1 -19.59 63.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.256 -179.968 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.4 mmt85 -91.55 52.48 2.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 110.335 -179.969 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.928 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.7 OUTLIER -136.12 -76.56 0.43 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.505 1.128 . . . . 0.0 109.348 179.985 . . . . . . . . 3 3 . 1 . 029 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.928 HD13 ' O ' ' A' ' 24' ' ' ASP . 2.9 mm -141.85 -61.95 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.413 1.07 . . . . 0.0 109.276 -179.983 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.911 HD13 ' SD ' ' A' ' 29' ' ' MET . 1.2 mp -159.8 50.49 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.303 -179.984 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.719 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 3.7 tt0 31.22 41.33 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.495 1.122 . . . . 0.0 110.366 -179.996 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.675 ' CG ' ' N ' ' A' ' 29' ' ' MET . 3.1 ttt180 -171.35 -85.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 110.339 -179.943 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.911 ' SD ' HD13 ' A' ' 26' ' ' ILE . 5.7 ptp -44.39 -13.87 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 110.996 179.999 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.719 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -70.14 -21.61 63.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 0.0 109.56 -179.961 . . . . . . . . 3 3 . 1 . 029 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.824 HD12 ' H ' ' A' ' 33' ' ' GLN . 0.2 OUTLIER -59.16 -161.16 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.587 1.18 . . . . 0.0 109.236 179.979 . . . . . . . . 3 3 . 1 . 029 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.445 ' N ' ' HG ' ' A' ' 31' ' ' LEU . 0.1 OUTLIER 175.79 24.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 110.315 179.976 . . . . . . . . 3 3 . 1 . 029 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.824 ' H ' HD12 ' A' ' 31' ' ' LEU . 3.2 mp0 -73.51 -7.17 50.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.32 179.984 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.511 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.3 p90 -89.33 26.45 1.66 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 110.977 179.996 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.691 ' OE1' HD23 ' A' ' 36' ' ' LEU . 1.6 tt0 -56.67 -162.63 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 110.257 179.968 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.691 HD23 ' OE1' ' A' ' 35' ' ' GLU . 0.7 OUTLIER -37.44 -33.57 0.07 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 109.332 -179.945 . . . . . . . . 3 3 . 1 . 029 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.436 ' N ' ' O ' ' A' ' 35' ' ' GLU . 4.5 pp . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.589 1.181 . . . . 0.0 109.306 179.979 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 17' ' ' ARG . . . . . 0.499 ' O ' ' N ' ' A' ' 19' ' ' PHE . 2.1 mtt85 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.316 -0.253 . . . . 0.0 110.316 . . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.695 ' O ' HG13 ' A' ' 18' ' ' VAL . 6.4 p -37.27 96.32 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 109.263 179.997 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.499 ' N ' ' O ' ' A' ' 17' ' ' ARG . 14.7 m-85 33.84 27.3 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.548 1.155 . . . . 0.0 110.912 179.919 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.631 ' N ' ' O ' ' A' ' 18' ' ' VAL . 6.9 t-20 -89.35 -45.14 9.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.273 179.952 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -62.27 -47.07 85.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.562 1.163 . . . . 0.0 109.323 -179.963 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -58.85 -19.1 38.6 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.122 . . . . 0.0 109.288 179.947 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.56 49.13 1.44 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.571 1.17 . . . . 0.0 110.272 -179.943 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.726 ' C ' HD12 ' A' ' 25' ' ' ILE . 0.5 OUTLIER -128.99 -74.21 0.57 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 0.0 109.326 179.959 . . . . . . . . 3 3 . 1 . 030 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.76 ' CG2' HD12 ' A' ' 26' ' ' ILE . 1.8 mp -149.93 -63.17 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.542 0 O-C-N 124.493 1.121 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.859 HG22 ' O ' ' A' ' 26' ' ' ILE . 1.4 mp -154.85 41.4 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 179.991 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.659 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 4.4 tt0 39.65 37.64 0.34 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.424 1.077 . . . . 0.0 110.28 179.994 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.67 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.8 ttt180 -170.26 -86.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.103 . . . . 0.0 110.315 179.978 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.705 ' CG ' ' HB ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -41.14 -16.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 110.992 -179.979 . . . . . . . . 3 3 . 1 . 030 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.659 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.2 OUTLIER -65.17 -25.49 67.75 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.449 1.093 . . . . 0.0 109.571 179.994 . . . . . . . . 3 3 . 1 . 030 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.471 HD13 ' NE2' ' A' ' 33' ' ' GLN . 2.1 mt -81.26 -163.65 0.64 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.448 1.092 . . . . 0.0 109.323 179.994 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.63 20.59 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 0.0 110.289 179.972 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.471 ' NE2' HD13 ' A' ' 31' ' ' LEU . 3.0 pm0 -57.14 -13.13 2.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 110.287 -179.945 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.519 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.4 p90 -88.98 25.76 1.73 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.465 1.103 . . . . 0.0 111.041 179.937 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.452 ' C ' ' N ' ' A' ' 37' ' ' LEU . 0.3 OUTLIER -57.17 -160.37 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.327 -179.969 . . . . . . . . 3 3 . 1 . 030 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.834 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.47 -29.13 0.08 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.519 1.137 . . . . 0.0 109.258 179.996 . . . . . . . . 3 3 . 1 . 030 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.834 ' N ' HD13 ' A' ' 36' ' ' LEU . 4.0 pp . . . . . 0 C--N 1.326 -0.436 0 O-C-N 124.477 1.111 . . . . 0.0 109.379 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 63.1 mtt-85 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.284 -0.265 . . . . 0.0 110.284 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.471 ' HB2' ' CG1' ' A' ' 5' ' ' ILE . 0.6 OUTLIER -100.78 70.96 1.43 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.143 . . . . 0.0 110.301 179.975 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.641 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -94.06 2.64 9.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.431 1.082 . . . . 0.0 109.332 179.916 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.7 mtpp -98.77 11.23 39.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.521 1.138 . . . . 0.0 109.215 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.619 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 4.0 mm -83.62 -9.88 11.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.43 1.081 . . . . 0.0 109.304 179.945 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.619 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 16.3 m95 -129.86 -47.78 1.14 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.147 . . . . 0.0 108.009 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -69.65 -4.99 21.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.0 111.033 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -129.28 32.75 4.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.253 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -115.03 98.68 6.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.136 . . . . 0.0 109.293 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.501 ' O ' ' CH2' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -169.0 -36.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.264 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.536 ' HA ' ' CZ2' ' A' ' 14' ' ' TRP . 0.2 OUTLIER -66.12 -21.58 66.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.14 . . . . 0.0 110.298 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 28.9 mtp -82.02 9.34 8.56 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.439 1.087 . . . . 0.0 111.048 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.569 ' HB2' ' CE3' ' A' ' 14' ' ' TRP . 0.2 OUTLIER -86.75 -50.04 7.04 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.102 . . . . 0.0 109.317 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.569 ' CE3' ' HB2' ' A' ' 13' ' ' LYS . 1.4 p90 -90.12 -6.84 54.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 107.97 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.545 ' C ' ' O ' ' A' ' 14' ' ' TRP . 83.1 mttt 29.21 68.41 0.09 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.456 1.097 . . . . 0.0 109.297 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -167.89 33.1 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.446 1.091 . . . . 0.0 109.327 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.483 ' HB2' ' CG ' ' A' ' 11' ' ' ARG . 23.3 mmt-85 -149.72 -45.57 0.13 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.326 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.513 HG23 ' OE1' ' A' ' 27' ' ' GLN . 0.7 OUTLIER -47.41 -45.84 9.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.247 -179.956 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 19.3 m-85 -53.31 -21.43 5.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 111.022 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 11.7 t-20 -78.2 -54.48 6.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.357 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -66.01 -43.75 86.8 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.556 1.16 . . . . 0.0 109.321 179.926 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.3 -19.41 14.19 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.414 1.071 . . . . 0.0 109.34 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -91.71 55.05 2.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 110.313 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.831 ' O ' HD13 ' A' ' 25' ' ' ILE . 2.7 m-20 -142.05 -76.96 0.27 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.344 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.943 HG22 HD12 ' A' ' 26' ' ' ILE . 12.4 mm -143.51 -60.68 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.989 HD13 ' SD ' ' A' ' 29' ' ' MET . 3.2 mp -155.5 31.18 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.117 . . . . 0.0 109.243 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.639 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 7.4 tt0 47.98 32.51 2.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 110.276 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.658 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.7 ttt180 -165.37 -86.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.399 1.062 . . . . 0.0 110.372 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.989 ' SD ' HD13 ' A' ' 26' ' ' ILE . 4.8 ptm -45.03 -13.32 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 0.0 111.019 179.93 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.579 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 6.8 p-80 -69.94 -27.53 64.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.577 -179.934 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.48 HD13 ' NE2' ' A' ' 33' ' ' GLN . 2.3 mt -79.24 -163.69 0.53 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.337 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.404 ' HD2' ' CE2' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -179.9 20.95 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 110.373 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.48 ' NE2' HD13 ' A' ' 31' ' ' LEU . 3.0 pm0 -57.64 -12.91 3.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.151 . . . . 0.0 110.321 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.505 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 2.0 p90 -75.6 -10.7 59.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.484 1.115 . . . . 0.0 110.984 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.639 ' O ' HD23 ' A' ' 36' ' ' LEU . 0.0 OUTLIER -76.96 157.49 31.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 110.271 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.639 HD23 ' O ' ' A' ' 35' ' ' GLU . 0.2 OUTLIER 82.34 -38.49 0.1 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.268 179.931 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.493 ' N ' ' HG ' ' A' ' 36' ' ' LEU . 2.2 mt . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.432 1.082 . . . . 0.0 109.281 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.413 ' H2 ' HD11 ' A' ' 3' ' ' ILE . 6.5 mtt180 . . . . . 0 N--CA 1.452 -0.363 0 N-CA-C 110.313 -0.255 . . . . 0.0 110.313 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.459 ' HB3' ' CD1' ' A' ' 5' ' ' ILE . 1.5 mm-40 54.76 49.76 17.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 110.344 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.638 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -94.83 2.77 9.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.532 1.145 . . . . 0.0 109.257 -179.984 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.538 ' HA ' ' CE2' ' A' ' 6' ' ' TRP . 9.8 mtpp -94.46 7.78 44.35 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.315 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.533 HG22 ' CB ' ' A' ' 8' ' ' GLN . 11.0 mt -96.75 44.67 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 109.303 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.538 ' CE2' ' HA ' ' A' ' 4' ' ' LYS . 1.3 m-90 -52.8 -37.18 59.48 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.028 -1.101 . . . . 0.0 108.028 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.4 ' O ' ' CB ' ' A' ' 8' ' ' GLN . 0.2 OUTLIER -86.85 42.34 1.01 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 110.994 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.533 ' CB ' HG22 ' A' ' 5' ' ' ILE . 0.0 OUTLIER 167.69 42.61 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.116 . . . . 0.0 110.316 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -130.06 103.43 6.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.276 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.468 ' CZ ' ' HB2' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 177.2 -34.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 110.329 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.468 ' HB2' ' CZ ' ' A' ' 10' ' ' ARG . 1.5 tpt180 -63.4 -11.9 26.58 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.57 1.169 . . . . 0.0 110.383 179.93 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.31 6.16 12.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 1.086 . . . . 0.0 110.978 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -101.3 -70.27 0.75 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.343 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.429 ' CZ3' ' O ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -91.7 43.4 1.14 Allowed 'General case' 0 C--N 1.326 -0.446 0 N-CA-C 107.942 -1.133 . . . . 0.0 107.942 -180.0 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.42 115.85 2.52 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.464 1.103 . . . . 0.0 109.321 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.88 31.53 1.39 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.554 1.159 . . . . 0.0 109.298 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.426 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 4.0 mmt180 -122.17 -41.31 2.43 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.553 1.158 . . . . 0.0 110.293 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.495 HG13 ' N ' ' A' ' 19' ' ' PHE . 13.1 p -51.51 -52.07 22.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.512 1.132 . . . . 0.0 109.333 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.495 ' N ' HG13 ' A' ' 18' ' ' VAL . 9.7 m-85 -48.6 -22.35 0.74 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.532 1.145 . . . . 0.0 110.979 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.426 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 15.3 t-20 -69.76 -58.21 4.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.273 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 10.2 m-20 -50.12 -54.79 18.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.289 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -53.77 -20.27 5.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.2 ttt180 -89.71 52.68 2.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 110.355 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.855 ' O ' HD13 ' A' ' 25' ' ' ILE . 1.1 m-20 -141.21 -80.01 0.25 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.109 . . . . 0.0 109.305 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 1.0 ' O ' HD13 ' A' ' 26' ' ' ILE . 4.9 mm -145.39 -64.93 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 179.927 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 1.0 HD13 ' O ' ' A' ' 25' ' ' ILE . 1.9 mm -142.62 25.62 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 0.0 109.298 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.646 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 4.5 tt0 53.34 29.01 8.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.278 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.678 ' CG ' ' N ' ' A' ' 29' ' ' MET . 1.3 ttt85 -166.54 -87.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 110.364 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.678 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -42.78 -15.03 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 0.0 110.989 179.95 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.578 ' N ' ' O ' ' A' ' 28' ' ' ARG . 7.0 p-80 -69.86 -27.2 64.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 109.617 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.567 HD22 HE22 ' A' ' 33' ' ' GLN . 8.0 mt -84.22 -166.67 1.5 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 0.0 109.299 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.452 ' NH1' ' O ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -179.25 22.79 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.551 1.157 . . . . 0.0 110.309 -179.943 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.567 HE22 HD22 ' A' ' 31' ' ' LEU . 3.0 mp0 -74.46 -6.45 48.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.145 . . . . 0.0 110.33 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.606 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 4.8 p90 -88.61 36.02 0.79 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.124 . . . . 0.0 111.005 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.472 ' HB3' HD13 ' A' ' 36' ' ' LEU . 2.9 tt0 -57.64 -158.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.346 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.809 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -43.65 -26.66 0.25 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.516 1.135 . . . . 0.0 109.348 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.809 ' N ' HD22 ' A' ' 36' ' ' LEU . 1.6 mt . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 0.0 109.309 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 6.6 mtt180 . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.307 -0.257 . . . . 0.0 110.307 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.484 ' O ' ' CG ' ' A' ' 8' ' ' GLN . 2.5 mt-30 50.11 52.13 15.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 110.27 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.658 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -98.03 5.9 9.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.493 1.121 . . . . 0.0 109.335 179.919 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.21 23.01 13.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.435 1.085 . . . . 0.0 109.309 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.517 HG22 ' O ' ' A' ' 5' ' ' ILE . 2.6 mm -91.32 23.49 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.336 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.456 ' CD1' ' C ' ' A' ' 5' ' ' ILE . 0.6 OUTLIER 63.26 -77.36 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.467 1.105 . . . . 0.0 108.022 -179.932 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.512 ' N ' ' O ' ' A' ' 5' ' ' ILE . 5.0 m-85 -63.58 -8.99 11.21 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.574 1.171 . . . . 0.0 110.999 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.484 ' CG ' ' O ' ' A' ' 2' ' ' GLN . 5.2 tt0 -111.33 14.2 21.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.435 1.085 . . . . 0.0 110.275 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.41 ' HB3' ' HG3' ' A' ' 10' ' ' ARG . 0.5 OUTLIER -91.83 -69.47 0.74 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.554 1.159 . . . . 0.0 109.263 179.969 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.448 ' NH2' ' O ' ' A' ' 6' ' ' TRP . 0.0 OUTLIER -122.88 -3.53 8.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 110.336 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.43 ' O ' ' CG ' ' A' ' 11' ' ' ARG . 0.1 OUTLIER -90.92 -7.34 52.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 110.275 179.979 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.451 ' CG ' ' HG3' ' A' ' 8' ' ' GLN . 0.0 OUTLIER -79.88 0.79 29.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.957 -179.949 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 175.41 69.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.337 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' TRP . . . . . . . . . . . . . 39.1 p90 -77.52 57.0 1.49 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 108.043 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.448 ' HB3' ' CZ ' ' A' ' 19' ' ' PHE . 32.0 mttt -152.07 25.38 0.63 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.562 1.164 . . . . 0.0 109.3 -179.948 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.41 55.85 2.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.563 1.164 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.45 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.7 OUTLIER -176.21 -40.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.099 . . . . 0.0 110.331 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 81.4 t -51.57 -52.21 22.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.579 1.174 . . . . 0.0 109.321 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.448 ' CZ ' ' HB3' ' A' ' 15' ' ' LYS . 5.7 m-30 -49.03 -21.9 0.79 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 111.008 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.45 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 16.7 t-20 -68.55 -59.07 3.41 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.308 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -52.32 -49.59 63.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.531 1.145 . . . . 0.0 109.355 179.895 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.0 -18.6 14.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.124 . . . . 0.0 109.348 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.1 53.65 2.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 110.335 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.783 ' C ' HD12 ' A' ' 25' ' ' ILE . 0.5 OUTLIER -141.15 -77.76 0.28 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.354 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.938 ' O ' HD13 ' A' ' 26' ' ' ILE . 4.8 mp -149.47 -64.83 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 109.235 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.938 HD13 ' O ' ' A' ' 25' ' ' ILE . 33.0 mm -144.65 40.28 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 0.0 109.306 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.65 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 2.0 tt0 35.13 38.74 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.543 1.152 . . . . 0.0 110.286 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.674 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.7 ttt180 -165.47 -85.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.106 . . . . 0.0 110.305 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.674 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 13.0 ptm -43.77 -14.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 111.022 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.602 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 7.2 p-80 -68.9 -27.96 66.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.154 . . . . 0.0 109.611 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.498 ' C ' ' CD ' ' A' ' 32' ' ' ARG . 2.3 mt -78.7 -163.26 0.45 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.297 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.498 ' CD ' ' C ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -169.34 16.63 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.491 1.119 . . . . 0.0 110.336 -179.929 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 3.4 pm0 -53.6 -13.74 0.71 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.135 . . . . 0.0 110.253 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.413 ' N ' ' C ' ' A' ' 32' ' ' ARG . 1.6 p90 -96.78 -10.95 25.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 110.985 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.489 ' HB3' HD13 ' A' ' 36' ' ' LEU . 3.2 tt0 -59.01 -152.69 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.578 1.174 . . . . 0.0 110.251 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.851 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.61 -28.18 0.07 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.851 ' N ' HD22 ' A' ' 36' ' ' LEU . 4.0 pp . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.14 . . . . 0.0 109.26 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.412 ' CG ' ' O ' ' A' ' 1' ' ' ARG . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.314 -0.254 . . . . 0.0 110.314 . . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.3 mt-30 -118.02 54.1 0.93 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 110.414 179.931 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.65 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -95.46 3.07 9.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.515 1.135 . . . . 0.0 109.288 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.423 ' CA ' ' HB2' ' A' ' 8' ' ' GLN . 0.0 OUTLIER -94.36 7.41 45.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.27 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.62 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 3.6 mm -83.64 -15.4 11.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 109.33 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.62 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 23.2 m95 -135.31 -48.46 0.71 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.558 1.161 . . . . 0.0 107.964 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.472 ' CB ' ' O ' ' A' ' 3' ' ' ILE . 4.6 t80 -64.02 -10.15 20.17 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.11 . . . . 0.0 111.006 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.423 ' HB2' ' CA ' ' A' ' 4' ' ' LYS . 2.5 tt0 -111.74 24.86 12.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 110.266 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.402 ' O ' HG11 ' A' ' 18' ' ' VAL . 0.7 OUTLIER -117.92 84.97 2.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.556 1.16 . . . . 0.0 109.293 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.558 ' HA ' HG21 ' A' ' 18' ' ' VAL . 0.0 OUTLIER -142.11 -39.38 0.37 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 1.118 . . . . 0.0 110.281 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.19 -2.01 19.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 110.332 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -77.8 3.72 13.54 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 111.029 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.451 ' CG ' ' HG3' ' A' ' 17' ' ' ARG . 0.0 OUTLIER -163.02 46.19 0.13 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 0.0 109.303 179.957 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.456 ' HE1' HH21 ' A' ' 17' ' ' ARG . 0.6 OUTLIER 54.3 18.34 1.83 Allowed 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 107.945 -1.132 . . . . 0.0 107.945 179.955 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.476 ' CD ' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER 38.29 35.26 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 179.984 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -128.53 5.68 5.66 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 109.33 179.925 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.456 HH21 ' HE1' ' A' ' 14' ' ' TRP . 5.1 ptt180 -167.2 30.49 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.6 1.188 . . . . 0.0 110.271 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.558 HG21 ' HA ' ' A' ' 10' ' ' ARG . 3.0 t -80.16 -59.17 3.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 0.0 109.322 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 34.6 m-85 -50.19 -20.43 1.02 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 110.969 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 14.5 t-20 -71.95 -57.88 3.92 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.514 1.134 . . . . 0.0 109.241 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -57.69 -43.5 85.15 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.534 1.146 . . . . 0.0 109.282 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.89 -20.24 8.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.341 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.2 tpt180 -91.52 55.68 2.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.11 . . . . 0.0 110.312 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.549 ' HB3' ' CB ' ' A' ' 30' ' ' HIS . 7.8 m-20 -142.78 -76.78 0.25 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.149 . . . . 0.0 109.273 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.913 HG22 HG12 ' A' ' 26' ' ' ILE . 2.9 mp -146.71 -63.54 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.913 HG12 HG22 ' A' ' 25' ' ' ILE . 27.6 mm -148.36 32.3 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 109.268 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.655 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 2.7 tt0 48.73 35.27 6.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.513 1.133 . . . . 0.0 110.256 179.937 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.655 ' CG ' ' N ' ' A' ' 29' ' ' MET . 4.1 ttt180 -171.03 -87.49 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 110.366 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.667 ' CG ' ' HB ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -38.9 -18.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 111.039 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.655 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.6 OUTLIER -62.84 -28.12 69.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 109.645 179.938 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.504 HD13 ' NE2' ' A' ' 33' ' ' GLN . 1.8 mt -79.12 -162.7 0.42 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.48 1.112 . . . . 0.0 109.294 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.9 tpp85 -179.94 20.92 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.107 . . . . 0.0 110.303 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.504 ' NE2' HD13 ' A' ' 31' ' ' LEU . 3.0 pm0 -57.58 -13.12 3.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 110.239 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.593 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.6 p90 -89.08 32.05 0.84 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.546 1.154 . . . . 0.0 110.963 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.465 ' HB3' HD13 ' A' ' 36' ' ' LEU . 2.7 tt0 -57.58 -158.91 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.147 . . . . 0.0 110.233 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.82 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -43.17 -26.85 0.18 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.542 1.151 . . . . 0.0 109.266 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.82 ' N ' HD22 ' A' ' 36' ' ' LEU . 2.1 mt . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.59 1.181 . . . . 0.0 109.346 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.286 -0.265 . . . . 0.0 110.286 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.5 pt20 -134.64 50.34 2.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 110.298 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.621 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -94.32 3.13 9.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 109.322 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.729 ' O ' ' CD1' ' A' ' 6' ' ' TRP . 0.8 OUTLIER 79.56 8.74 1.66 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.438 1.086 . . . . 0.0 109.33 -179.942 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.831 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 1.1 mm 35.4 28.56 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.514 1.134 . . . . 0.0 109.309 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.831 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 24.1 m95 -147.57 -48.52 0.17 Allowed 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 4.3 t80 -64.43 -9.69 20.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 111.083 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.467 ' HB2' ' CG2' ' A' ' 3' ' ' ILE . 0.7 OUTLIER -126.39 37.5 4.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 110.263 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -100.63 -22.75 14.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.223 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.614 ' NE ' ' H ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -166.84 -37.0 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.431 1.082 . . . . 0.0 110.295 -179.93 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.614 ' H ' ' NE ' ' A' ' 10' ' ' ARG . 6.2 ttt85 -79.88 49.17 1.03 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 110.253 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -128.21 0.98 5.79 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.522 1.139 . . . . 0.0 111.012 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.409 ' O ' ' N ' ' A' ' 15' ' ' LYS . 0.4 OUTLIER 178.01 51.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.555 1.159 . . . . 0.0 109.344 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 14' ' ' TRP . . . . . . . . . . . . . 40.4 p90 -72.42 60.23 0.45 Allowed 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 107.907 -1.145 . . . . 0.0 107.907 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.742 ' HB3' HG22 ' A' ' 18' ' ' VAL . 1.5 mttt -130.78 106.98 8.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.24 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -94.34 37.18 1.11 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 109.327 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.763 ' HD2' HG13 ' A' ' 18' ' ' VAL . 0.0 OUTLIER -141.81 -45.91 0.36 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 0.0 110.292 -179.97 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.763 HG13 ' HD2' ' A' ' 17' ' ' ARG . 15.4 m -47.84 -51.62 8.03 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.547 0 O-C-N 124.523 1.139 . . . . 0.0 109.266 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.581 ' CE2' ' O ' ' A' ' 15' ' ' LYS . 7.8 m-85 -48.99 -22.1 0.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 111.027 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.441 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 14.5 t-20 -71.0 -57.9 4.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.563 1.164 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -56.21 -40.53 74.18 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.541 1.151 . . . . 0.0 109.291 -179.958 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.27 -19.62 55.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.8 ttt-85 -91.19 54.39 2.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.575 1.172 . . . . 0.0 110.349 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.868 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.7 OUTLIER -144.03 -78.91 0.2 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 0.0 109.341 -179.967 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 1.01 ' O ' HD13 ' A' ' 26' ' ' ILE . 3.3 mm -144.4 -66.62 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 0.0 109.322 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 1.01 HD13 ' O ' ' A' ' 25' ' ' ILE . 2.9 mm -145.18 44.39 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.449 1.093 . . . . 0.0 109.294 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.672 ' HA ' ' HE2' ' A' ' 30' ' ' HIS . 2.0 tt0 35.97 37.03 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.32 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.663 ' CG ' ' N ' ' A' ' 29' ' ' MET . 0.7 OUTLIER -175.23 -81.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 110.333 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.663 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 10.4 ptm -41.48 -18.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 110.979 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.672 ' HE2' ' HA ' ' A' ' 27' ' ' GLN . 1.3 p80 -64.33 -29.47 70.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.663 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.486 HD13 ' NE2' ' A' ' 33' ' ' GLN . 2.1 mt -78.06 -163.3 0.41 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.555 1.159 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -179.77 20.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.617 1.198 . . . . 0.0 110.237 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.486 ' NE2' HD13 ' A' ' 31' ' ' LEU . 3.0 pm0 -57.75 -12.81 3.29 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 0.0 110.304 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.599 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.5 p90 -89.22 31.55 0.88 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 110.929 -179.925 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.426 ' C ' ' N ' ' A' ' 37' ' ' LEU . 0.9 OUTLIER -57.08 -160.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 0.0 110.341 179.963 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.925 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.62 -29.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.29 179.945 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.925 ' N ' HD13 ' A' ' 36' ' ' LEU . 4.1 pp . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.904 ' HB3' HD11 ' A' ' 3' ' ' ILE . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.284 -0.265 . . . . 0.0 110.284 . . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.465 ' CG ' ' O ' ' A' ' 2' ' ' GLN . 1.4 pt20 -101.16 58.78 0.89 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 110.294 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.904 HD11 ' HB3' ' A' ' 1' ' ' ARG . 0.1 OUTLIER -94.72 5.58 7.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.27 179.989 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.599 ' HA ' ' CZ2' ' A' ' 6' ' ' TRP . 16.1 mttp -93.54 9.53 36.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 109.293 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.595 ' CG2' ' CB ' ' A' ' 8' ' ' GLN . 8.3 mt -82.21 -78.55 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.557 1.161 . . . . 0.0 109.237 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.599 ' CZ2' ' HA ' ' A' ' 4' ' ' LYS . 3.6 m-90 73.19 -60.09 0.55 Allowed 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 107.959 -1.126 . . . . 0.0 107.959 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -84.88 33.18 0.53 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 110.977 -179.932 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.595 ' CB ' ' CG2' ' A' ' 5' ' ' ILE . 0.2 OUTLIER -179.94 35.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 110.34 179.999 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.418 ' N ' ' HD2' ' A' ' 10' ' ' ARG . 0.8 OUTLIER -121.9 89.02 3.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 -179.957 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.452 ' HD2' ' N ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -166.06 -36.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 110.287 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.442 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 21.1 ttt180 -78.43 4.1 14.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.133 . . . . 0.0 110.253 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 26.1 ptm -78.76 4.61 13.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.478 1.111 . . . . 0.0 110.972 -179.923 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.437 ' C ' ' N ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -166.16 43.38 0.06 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.327 179.972 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.431 ' CE3' ' N ' ' A' ' 14' ' ' TRP . 0.9 OUTLIER 50.12 21.27 0.73 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.58 1.175 . . . . 0.0 108.011 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.643 ' HB3' HG23 ' A' ' 18' ' ' VAL . 22.0 mttt 73.03 126.7 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.449 1.093 . . . . 0.0 109.305 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.83 6.87 29.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.26 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -113.83 -17.33 12.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 110.264 -179.917 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.643 HG23 ' HB3' ' A' ' 15' ' ' LYS . 4.1 t -61.4 -57.01 14.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 109.316 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 14.0 m-85 -48.11 -21.2 0.44 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.95 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.439 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 22.2 t-20 -60.95 -63.14 1.4 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.449 1.093 . . . . 0.0 109.301 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.415 ' C ' ' N ' ' A' ' 23' ' ' ARG . 13.4 m-20 -86.54 -39.26 16.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.397 179.939 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.438 ' HB2' HG13 ' A' ' 18' ' ' VAL . . . -47.33 -23.88 0.66 Allowed 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.48 1.112 . . . . 0.0 109.311 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.507 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -88.64 54.21 2.96 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.547 1.154 . . . . 0.0 110.271 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.841 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.9 OUTLIER -141.1 -77.24 0.29 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 109.329 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.962 HG22 HD12 ' A' ' 26' ' ' ILE . 9.4 mm -143.62 -60.59 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.564 1.165 . . . . 0.0 109.332 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.987 HD13 ' SD ' ' A' ' 29' ' ' MET . 3.3 mp -155.08 29.89 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.361 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.645 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 9.1 tt0 49.3 31.97 4.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 110.312 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.657 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.6 ttt-85 -164.94 -86.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.59 1.181 . . . . 0.0 110.299 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.987 ' SD ' HD13 ' A' ' 26' ' ' ILE . 5.8 ptm -45.24 -13.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 111.034 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.575 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 7.6 p-80 -71.98 -26.53 62.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 109.631 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.554 HD22 HE22 ' A' ' 33' ' ' GLN . 7.8 mt -85.34 -167.12 1.72 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 109.276 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.72 23.08 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.579 1.174 . . . . 0.0 110.318 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.719 ' O ' HD23 ' A' ' 36' ' ' LEU . 3.0 mp0 -74.44 -6.48 48.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 110.232 -179.865 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 8.0 m-85 -64.19 -10.13 21.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.431 1.082 . . . . 0.0 111.001 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -72.63 -17.66 61.65 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 110.343 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.719 HD23 ' O ' ' A' ' 33' ' ' GLN . 1.5 pp -84.81 -36.0 21.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.386 179.94 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.451 HD22 ' HA ' ' A' ' 37' ' ' LEU . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.155 . . . . 0.0 109.31 179.925 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.325 -0.25 . . . . 0.0 110.325 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 84.9 mt-30 39.28 51.54 2.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.096 . . . . 0.0 110.286 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.633 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -93.55 1.48 9.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.49 1.119 . . . . 0.0 109.304 179.971 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.55 ' HA ' ' CE2' ' A' ' 6' ' ' TRP . 2.2 mttt -123.66 9.21 8.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 109.281 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.555 HG22 ' CB ' ' A' ' 8' ' ' GLN . 2.2 mm -96.83 35.72 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 109.278 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.55 ' CE2' ' HA ' ' A' ' 4' ' ' LYS . 1.2 m-90 -42.61 -38.01 1.87 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.532 1.145 . . . . 0.0 108.024 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.462 ' O ' ' CB ' ' A' ' 8' ' ' GLN . 21.8 t80 -86.36 41.97 0.97 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 111.047 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.555 ' CB ' HG22 ' A' ' 5' ' ' ILE . 0.0 OUTLIER 164.01 42.51 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.523 1.139 . . . . 0.0 110.311 179.984 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -112.02 101.2 9.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.416 1.073 . . . . 0.0 109.298 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.472 ' HG3' ' CB ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER -170.26 -37.42 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 110.322 179.971 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.451 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 28.4 ttp180 68.11 -56.44 0.49 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 110.304 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.418 ' N ' ' O ' ' A' ' 10' ' ' ARG . 8.7 ttt -71.22 5.46 2.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 0.0 110.953 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.472 ' CB ' ' HG3' ' A' ' 10' ' ' ARG . 1.3 mttm -143.56 29.44 1.41 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 -179.928 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.668 ' N ' ' HE3' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -84.63 53.28 2.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.158 . . . . 0.0 107.981 -179.934 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.435 ' O ' HG22 ' A' ' 18' ' ' VAL . 8.3 mttt -88.2 13.64 11.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.441 1.088 . . . . 0.0 109.305 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.65 57.6 4.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.128 . . . . 0.0 109.327 179.935 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.486 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER 168.77 -31.49 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 110.364 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.515 HG23 ' N ' ' A' ' 19' ' ' PHE . 34.6 m -47.83 -52.9 5.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.388 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.515 ' N ' HG23 ' A' ' 18' ' ' VAL . 13.3 m-85 -49.65 -21.34 1.01 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 110.985 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.486 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 16.4 t-20 -70.41 -58.52 3.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 109.261 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -72.88 -9.46 58.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 109.31 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.495 ' HB3' ' HA ' ' A' ' 19' ' ' PHE . . . -80.23 -19.95 45.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.472 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -92.26 51.25 1.75 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.328 -179.963 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.853 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.4 OUTLIER -134.83 -76.86 0.46 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.353 1.033 . . . . 0.0 109.301 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.853 HD13 ' O ' ' A' ' 24' ' ' ASP . 5.0 mm -144.14 -61.41 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.327 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 1.024 HD13 ' SD ' ' A' ' 29' ' ' MET . 3.0 mp -155.59 34.6 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.726 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 8.1 tt0 46.82 35.7 3.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 110.268 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.65 ' CG ' ' N ' ' A' ' 29' ' ' MET . 4.3 ttt180 -172.8 -88.03 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.531 1.144 . . . . 0.0 110.383 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' MET . . . . . 1.024 ' SD ' HD13 ' A' ' 26' ' ' ILE . 5.5 ptp -41.9 -15.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 111.03 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.726 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.2 OUTLIER -67.39 -24.31 65.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.573 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.424 HD22 ' CD ' ' A' ' 33' ' ' GLN . 7.4 mt -92.39 -166.92 1.64 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.275 -179.923 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 179.66 24.89 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 110.292 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.424 ' CD ' HD22 ' A' ' 31' ' ' LEU . 3.3 mp0 -82.21 -4.76 57.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.592 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 6.0 p90 -89.16 32.17 0.85 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.545 1.153 . . . . 0.0 110.949 -179.938 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.475 ' HB3' HD13 ' A' ' 36' ' ' LEU . 2.8 tt0 -57.58 -158.64 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.484 1.115 . . . . 0.0 110.294 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.807 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -42.49 -27.32 0.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 109.314 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.807 ' N ' HD22 ' A' ' 36' ' ' LEU . 3.9 pp . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.4 mtt85 . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 110.317 -0.253 . . . . 0.0 110.317 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 92.4 mt-30 62.32 49.34 4.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 0.0 110.247 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.764 HG22 ' CZ3' ' A' ' 6' ' ' TRP . 0.1 OUTLIER -89.51 -3.51 10.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.452 1.095 . . . . 0.0 109.332 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.668 ' O ' ' C ' ' A' ' 5' ' ' ILE . 4.6 mttt 58.51 20.99 8.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.42 1.075 . . . . 0.0 109.345 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.78 HG22 ' O ' ' A' ' 5' ' ' ILE . 45.8 mt 13.34 66.26 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.764 ' CZ3' HG22 ' A' ' 3' ' ' ILE . 4.2 m-90 -66.62 -38.62 87.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.146 . . . . 0.0 107.989 -179.953 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 10.0 t80 -85.15 42.08 0.92 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 0.0 111.019 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.577 ' HB2' HG23 ' A' ' 5' ' ' ILE . 3.0 mt-30 172.9 39.24 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.515 1.134 . . . . 0.0 110.326 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.418 ' N ' ' HD2' ' A' ' 10' ' ' ARG . 0.9 OUTLIER -127.22 90.85 3.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 109.286 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.451 ' HD2' ' N ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -168.34 -36.61 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.568 1.168 . . . . 0.0 110.303 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.441 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -66.79 -9.06 33.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 110.256 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -70.36 -4.81 24.07 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.509 1.131 . . . . 0.0 110.963 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 173.21 77.48 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.55 1.156 . . . . 0.0 109.3 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' TRP . . . . . . . . . . . . . 28.6 p90 -89.79 15.35 9.91 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.518 1.136 . . . . 0.0 107.949 -179.931 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.408 ' O ' ' CE2' ' A' ' 19' ' ' PHE . 0.4 OUTLIER -114.59 65.43 0.67 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.513 1.133 . . . . 0.0 109.333 179.975 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -86.83 10.12 17.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.531 1.144 . . . . 0.0 109.283 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.2 mmt180 -109.4 -19.95 13.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.141 . . . . 0.0 110.331 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.599 HG13 ' NE2' ' A' ' 27' ' ' GLN . 5.2 t -66.73 -58.13 7.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.263 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.804 ' HA ' ' HB3' ' A' ' 22' ' ' ALA . 37.4 m-85 -47.53 -21.55 0.36 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.44 1.088 . . . . 0.0 110.978 -179.942 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.473 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 13.3 t-20 -64.2 -53.96 41.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.582 1.176 . . . . 0.0 109.321 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -87.16 -19.43 28.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 109.291 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.804 ' HB3' ' HA ' ' A' ' 19' ' ' PHE . . . -62.33 -22.42 66.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.326 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.473 ' CG ' ' O ' ' A' ' 20' ' ' ASN . 2.7 ptt85 -91.39 52.41 2.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 110.374 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.861 ' O ' HD13 ' A' ' 25' ' ' ILE . 9.2 m-20 -135.09 -75.95 0.45 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.428 1.08 . . . . 0.0 109.319 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.861 HD13 ' O ' ' A' ' 24' ' ' ASP . 5.5 mm -143.38 -62.61 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.586 1.179 . . . . 0.0 109.254 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 1.016 HD13 ' SD ' ' A' ' 29' ' ' MET . 1.4 mp -158.86 49.23 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.536 1.148 . . . . 0.0 109.3 -179.945 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.731 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 5.1 tt0 32.27 41.17 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 110.38 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.681 ' CG ' ' N ' ' A' ' 29' ' ' MET . 3.8 ttt180 -171.47 -86.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 110.354 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' MET . . . . . 1.016 ' SD ' HD13 ' A' ' 26' ' ' ILE . 7.6 ptm -43.75 -14.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.963 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.731 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -69.75 -22.26 63.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.454 1.096 . . . . 0.0 109.557 -179.934 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.536 HD22 HE22 ' A' ' 33' ' ' GLN . 6.7 mt -92.82 -166.47 1.54 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 109.395 179.924 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 179.9 23.33 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.458 1.099 . . . . 0.0 110.348 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.536 HE22 HD22 ' A' ' 31' ' ' LEU . 2.8 mp0 -72.85 -8.37 55.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.295 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 9.7 m-85 -82.41 41.44 0.7 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 110.964 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.475 ' HB3' HD13 ' A' ' 36' ' ' LEU . 3.0 tt0 -57.96 -157.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 110.333 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.824 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -42.92 -27.04 0.16 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.354 179.974 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.824 ' N ' HD22 ' A' ' 36' ' ' LEU . 3.9 pp . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.311 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 56.1 mtt180 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 110.342 -0.244 . . . . 0.0 110.342 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 53.4 mt-30 38.97 67.68 0.41 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.459 1.099 . . . . 0.0 110.269 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.618 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -93.34 2.35 8.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 109.307 -179.956 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.06 6.95 46.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.48 1.112 . . . . 0.0 109.289 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.597 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 12.6 mt -79.01 -11.99 13.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.551 1.157 . . . . 0.0 109.228 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.597 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 15.4 m95 -128.54 -47.2 1.29 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.56 1.162 . . . . 0.0 108.025 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 11.9 m-85 -69.09 -5.75 24.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 110.958 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.33 21.85 5.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.394 1.059 . . . . 0.0 110.343 179.928 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -68.47 -57.68 5.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.319 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.617 ' O ' ' CD1' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -123.69 -2.19 8.38 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.419 1.074 . . . . 0.0 110.278 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.554 ' O ' ' CB ' ' A' ' 12' ' ' MET . 6.0 tpt180 -86.04 121.33 28.51 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.57 1.168 . . . . 0.0 110.305 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.554 ' CB ' ' O ' ' A' ' 11' ' ' ARG . 0.7 OUTLIER 85.32 -0.99 0.81 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 111.031 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.413 ' O ' ' N ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -147.27 18.34 1.21 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.452 1.095 . . . . 0.0 109.39 179.975 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.617 ' CD1' ' O ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -70.63 60.8 0.23 Allowed 'General case' 0 C--N 1.326 -0.45 0 N-CA-C 107.999 -1.112 . . . . 0.0 107.999 -179.953 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.498 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 0.7 OUTLIER -174.76 -172.1 0.61 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.501 ' O ' ' CB ' ' A' ' 17' ' ' ARG . 1.1 tttp 87.7 -46.46 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.501 ' CB ' ' O ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER 84.26 7.79 0.55 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.105 . . . . 0.0 110.345 -179.93 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.737 HG23 HE22 ' A' ' 27' ' ' GLN . 4.0 p -48.23 -58.24 1.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.286 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.577 ' H ' HG13 ' A' ' 18' ' ' VAL . 21.9 m-85 -52.23 -19.34 1.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.143 . . . . 0.0 111.009 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.497 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 14.4 t-20 -73.31 -57.6 3.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.095 . . . . 0.0 109.264 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -75.99 -17.39 59.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.323 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.506 ' HB3' ' HA ' ' A' ' 19' ' ' PHE . . . -68.4 -19.82 64.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 179.942 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.488 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -94.14 49.28 1.3 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.391 1.057 . . . . 0.0 110.315 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.794 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.7 m-20 -131.0 -74.99 0.53 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.431 1.082 . . . . 0.0 109.316 -179.944 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.794 HD12 ' O ' ' A' ' 24' ' ' ASP . 0.5 OUTLIER -161.53 -65.56 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.358 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.689 HG22 ' O ' ' A' ' 26' ' ' ILE . 22.3 mm -129.02 17.74 2.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.517 1.136 . . . . 0.0 109.285 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.737 HE22 HG23 ' A' ' 18' ' ' VAL . 13.8 tt0 55.42 21.13 4.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 110.303 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.657 ' CG ' ' N ' ' A' ' 29' ' ' MET . 1.5 ttt85 -166.41 -84.04 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.523 1.14 . . . . 0.0 110.287 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.657 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -44.48 -13.33 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.973 179.949 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.636 ' CG ' ' HB3' ' A' ' 24' ' ' ASP . 7.6 p-80 -71.1 -27.4 63.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 1.163 . . . . 0.0 109.616 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.564 HD22 HE22 ' A' ' 33' ' ' GLN . 7.6 mt -84.9 -166.54 1.51 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.339 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.446 ' HG3' ' CE2' ' A' ' 34' ' ' TYR . 0.6 OUTLIER -179.1 22.84 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.548 1.155 . . . . 0.0 110.228 -179.969 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.564 HE22 HD22 ' A' ' 31' ' ' LEU . 3.0 mp0 -74.52 -6.35 47.96 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.509 1.13 . . . . 0.0 110.309 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.446 ' CE2' ' HG3' ' A' ' 32' ' ' ARG . 9.6 p90 -71.63 -7.62 48.98 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.586 1.179 . . . . 0.0 110.964 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.52 ' C ' ' H ' ' A' ' 37' ' ' LEU . 1.9 tt0 -77.12 163.35 26.69 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.436 1.085 . . . . 0.0 110.321 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 1.041 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 75.14 -38.4 0.37 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.515 1.134 . . . . 0.0 109.251 179.956 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.744 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.9 mt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.25 -179.948 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 5.6 ptp180 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.356 -0.239 . . . . 0.0 110.356 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 41.3 mt-30 60.39 51.55 5.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.454 1.096 . . . . 0.0 110.252 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.626 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -94.47 2.12 9.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.329 179.943 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.538 ' HA ' ' CE2' ' A' ' 6' ' ' TRP . 0.7 OUTLIER -89.86 3.52 52.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 109.334 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.653 HG22 ' CB ' ' A' ' 8' ' ' GLN . 3.2 mm -92.03 45.8 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.48 1.113 . . . . 0.0 109.345 179.922 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.538 ' CE2' ' HA ' ' A' ' 4' ' ' LYS . 1.3 m-90 -52.68 -22.32 5.02 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.003 -1.11 . . . . 0.0 108.003 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.403 ' N ' ' C ' ' A' ' 5' ' ' ILE . 9.8 m-85 -87.3 24.7 1.54 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 1.162 . . . . 0.0 111.034 179.926 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.653 ' CB ' HG22 ' A' ' 5' ' ' ILE . 26.3 tt0 -163.75 28.65 0.08 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.431 1.082 . . . . 0.0 110.248 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 4.0 m120 -140.8 48.9 1.7 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.521 1.138 . . . . 0.0 109.324 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.504 ' HG2' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -126.63 -34.42 2.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 110.247 -179.913 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.504 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 0.4 OUTLIER -57.7 -16.49 11.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.424 1.077 . . . . 0.0 110.279 -179.959 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 3.0 mtt -79.15 5.09 12.91 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.514 1.134 . . . . 0.0 111.014 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.82 -65.94 0.96 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.115 . . . . 0.0 109.319 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.46 ' CZ3' ' O ' ' A' ' 10' ' ' ARG . 0.2 OUTLIER -79.56 57.26 2.39 Favored 'General case' 0 C--N 1.324 -0.509 0 N-CA-C 107.946 -1.131 . . . . 0.0 107.946 -179.957 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.706 ' NZ ' ' HE ' ' A' ' 17' ' ' ARG . 10.2 mttm -111.3 114.68 28.03 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 109.305 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.3 mttt -101.77 19.23 18.59 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.542 1.151 . . . . 0.0 109.27 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.706 ' HE ' ' NZ ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -134.04 8.51 3.77 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.482 1.114 . . . . 0.0 110.299 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.543 HG13 ' N ' ' A' ' 19' ' ' PHE . 9.3 p -99.18 -53.82 7.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.251 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.543 ' N ' HG13 ' A' ' 18' ' ' VAL . 14.7 m-85 -54.53 -18.49 4.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.592 1.183 . . . . 0.0 111.039 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 22.2 t-20 -62.32 -63.5 1.22 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 0.0 109.295 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.437 ' C ' ' N ' ' A' ' 23' ' ' ARG . 0.2 OUTLIER -87.03 -41.61 13.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.565 1.166 . . . . 0.0 109.307 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.478 ' CB ' ' O ' ' A' ' 18' ' ' VAL . . . -43.92 -26.3 0.26 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.392 1.058 . . . . 0.0 109.286 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.437 ' N ' ' C ' ' A' ' 21' ' ' ASP . 2.0 ttt85 -88.93 54.3 2.96 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.568 1.167 . . . . 0.0 110.326 179.929 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.867 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.7 OUTLIER -144.82 -78.0 0.2 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.28 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 1.0 HG22 HD12 ' A' ' 26' ' ' ILE . 8.4 mm -145.2 -62.12 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 1.0 HD12 HG22 ' A' ' 25' ' ' ILE . 2.0 mp -153.45 46.34 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.148 . . . . 0.0 109.275 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.619 ' HA ' ' HE1' ' A' ' 30' ' ' HIS . 7.2 tt0 23.91 47.72 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.53 1.144 . . . . 0.0 110.309 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.697 ' O ' ' N ' ' A' ' 30' ' ' HIS . 0.3 OUTLIER 175.92 -69.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 110.308 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.76 ' SD ' HG21 ' A' ' 25' ' ' ILE . 2.7 ppp? -33.98 -23.55 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 1.099 . . . . 0.0 110.954 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.697 ' N ' ' O ' ' A' ' 28' ' ' ARG . 2.0 m80 -60.47 -33.24 72.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.664 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.834 HD12 ' H ' ' A' ' 33' ' ' GLN . 0.2 OUTLIER -55.69 -163.1 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 179.965 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.446 ' N ' ' HG ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER 174.85 25.3 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.436 1.085 . . . . 0.0 110.245 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.834 ' H ' HD12 ' A' ' 31' ' ' LEU . 3.1 mp0 -71.55 -7.93 50.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 110.271 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.621 ' CE2' ' NH2' ' A' ' 28' ' ' ARG . 1.5 m-85 -66.21 -24.58 66.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.107 . . . . 0.0 111.003 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.637 ' O ' HD23 ' A' ' 36' ' ' LEU . 0.5 OUTLIER -71.37 157.5 37.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.557 1.16 . . . . 0.0 110.283 -179.975 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.637 HD23 ' O ' ' A' ' 35' ' ' GLU . 0.2 OUTLIER 83.09 -38.48 0.09 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.445 1.09 . . . . 0.0 109.376 -179.961 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.49 ' N ' ' HG ' ' A' ' 36' ' ' LEU . 2.2 mt . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.397 1.061 . . . . 0.0 109.308 179.926 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.859 HH21 ' HE ' ' A' ' 28' ' ' ARG . 1.8 ttt180 . . . . . 0 N--CA 1.452 -0.362 0 N-CA-C 110.32 -0.252 . . . . 0.0 110.32 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.462 ' HB2' HD11 ' A' ' 5' ' ' ILE . 13.1 pt20 -177.78 48.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.577 1.173 . . . . 0.0 110.217 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.65 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -97.68 2.97 10.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.265 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.493 ' O ' ' CB ' ' A' ' 8' ' ' GLN . 0.0 OUTLIER -102.94 11.9 36.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 -179.993 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.462 HD11 ' HB2' ' A' ' 2' ' ' GLN . 85.8 mt -58.79 -90.9 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.459 1.099 . . . . 0.0 109.261 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.729 ' HA ' HH21 ' A' ' 10' ' ' ARG . 0.1 OUTLIER -71.97 148.07 46.33 Favored 'General case' 0 C--N 1.324 -0.52 0 N-CA-C 107.942 -1.132 . . . . 0.0 107.942 -179.926 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.799 ' H ' ' NH2' ' A' ' 10' ' ' ARG . 0.5 OUTLIER 75.72 -5.48 2.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 111.002 179.957 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.493 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 6.6 mt-30 -141.23 12.88 2.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.427 1.079 . . . . 0.0 110.322 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -95.7 -59.44 1.87 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.464 1.103 . . . . 0.0 109.298 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.799 ' NH2' ' H ' ' A' ' 7' ' ' PHE . 0.0 OUTLIER -123.22 -3.18 8.5 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.406 1.067 . . . . 0.0 110.268 -179.932 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.516 ' O ' ' CB ' ' A' ' 12' ' ' MET . 3.5 tpm_? -87.37 119.18 27.38 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.454 1.096 . . . . 0.0 110.3 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.516 ' CB ' ' O ' ' A' ' 11' ' ' ARG . 0.2 OUTLIER 82.06 0.56 1.44 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 110.959 179.972 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.49 ' C ' ' N ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -115.67 -25.47 7.82 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.582 1.176 . . . . 0.0 109.309 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.454 ' O ' ' O ' ' A' ' 15' ' ' LYS . 4.4 m95 43.1 26.08 0.07 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.117 . . . . 0.0 108.09 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.496 ' O ' ' CD ' ' A' ' 16' ' ' LYS . 42.8 pttt 43.16 94.68 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.524 1.14 . . . . 0.0 109.365 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.496 ' CD ' ' O ' ' A' ' 15' ' ' LYS . 0.1 OUTLIER 172.11 -31.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 109.279 -179.956 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.453 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -104.55 -26.12 12.49 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 110.281 -179.956 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.499 HG13 ' N ' ' A' ' 19' ' ' PHE . 7.3 p -46.38 -53.81 2.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.573 1.17 . . . . 0.0 109.295 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.499 ' N ' HG13 ' A' ' 18' ' ' VAL . 34.5 m-85 -49.16 -21.74 0.83 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.543 1.152 . . . . 0.0 110.969 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.453 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 13.0 t-20 -74.85 -55.56 5.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.576 1.173 . . . . 0.0 109.327 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 56.2 m-20 -50.68 -60.12 3.37 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.348 179.945 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.922 ' HB2' ' OE1' ' A' ' 27' ' ' GLN . . . -56.21 -18.93 11.7 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.537 1.148 . . . . 0.0 109.34 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.474 ' CG ' ' O ' ' A' ' 19' ' ' PHE . 14.1 mmt-85 -92.16 43.83 1.15 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 110.245 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.718 ' CB ' ' CE1' ' A' ' 30' ' ' HIS . 0.8 OUTLIER -118.07 -78.13 0.58 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.481 1.113 . . . . 0.0 109.278 180.0 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.852 HG22 ' CD1' ' A' ' 26' ' ' ILE . 2.0 mp -161.74 -48.46 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.465 1.103 . . . . 0.0 109.321 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.852 ' CD1' HG22 ' A' ' 25' ' ' ILE . 0.3 OUTLIER -129.65 13.32 2.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 109.259 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.922 ' OE1' ' HB2' ' A' ' 22' ' ' ALA . 9.3 tt0 61.03 13.35 4.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 110.329 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.859 ' HE ' HH21 ' A' ' 1' ' ' ARG . 0.3 OUTLIER 169.19 -71.17 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 110.253 179.998 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.662 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -43.27 -13.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 111.003 179.998 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.718 ' CE1' ' CB ' ' A' ' 24' ' ' ASP . 7.5 p-80 -70.64 -26.57 63.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.62 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.725 HD22 ' O ' ' A' ' 28' ' ' ARG . 1.7 pt? -56.93 -162.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.513 ' N ' ' HG ' ' A' ' 31' ' ' LEU . 0.1 OUTLIER -179.04 16.69 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.429 1.08 . . . . 0.0 110.343 179.957 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.534 HE22 HD11 ' A' ' 31' ' ' LEU . 3.8 pm0 -43.61 -20.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.556 1.16 . . . . 0.0 110.288 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.48 ' N ' ' C ' ' A' ' 32' ' ' ARG . 17.3 m-85 -75.33 51.42 0.56 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 111.028 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.441 ' C ' ' N ' ' A' ' 37' ' ' LEU . 3.7 tt0 -66.5 -158.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 0.0 110.303 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.906 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.49 -29.02 0.08 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.156 . . . . 0.0 109.305 179.948 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.906 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.3 mt . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 109.228 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.345 -0.242 . . . . 0.0 110.345 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.468 ' HB3' ' CD1' ' A' ' 5' ' ' ILE . 42.7 mt-30 63.5 60.49 1.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 110.356 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.651 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -95.27 2.83 9.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.449 1.093 . . . . 0.0 109.268 -179.948 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.581 ' HA ' ' CZ2' ' A' ' 6' ' ' TRP . 0.1 OUTLIER -92.37 5.68 49.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.259 -179.947 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.833 HG22 ' HB3' ' A' ' 8' ' ' GLN . 8.0 mt -100.68 48.45 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.118 . . . . 0.0 109.255 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.581 ' CZ2' ' HA ' ' A' ' 4' ' ' LYS . 0.9 OUTLIER -59.71 -57.48 12.73 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.477 1.111 . . . . 0.0 108.006 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.404 ' C ' ' O ' ' A' ' 6' ' ' TRP . 0.7 OUTLIER -37.03 -29.72 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.45 1.093 . . . . 0.0 110.972 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.833 ' HB3' HG22 ' A' ' 5' ' ' ILE . 23.9 tt0 -112.46 -123.54 0.28 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.502 1.126 . . . . 0.0 110.33 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.505 ' OD1' ' CD ' ' A' ' 10' ' ' ARG . 2.4 t-20 66.27 -67.62 0.15 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 109.334 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.528 ' HG2' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -171.24 -33.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.58 1.175 . . . . 0.0 110.272 179.974 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.574 ' C ' ' H ' ' A' ' 13' ' ' LYS . 4.0 tpm_? 36.25 33.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.287 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.496 ' O ' ' CB ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER 47.74 9.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.609 1.193 . . . . 0.0 111.01 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.574 ' H ' ' C ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 87.45 40.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.11 . . . . 0.0 109.232 179.943 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.627 ' CE3' ' N ' ' A' ' 14' ' ' TRP . 0.0 OUTLIER 71.8 7.65 5.93 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.947 -1.131 . . . . 0.0 107.947 179.94 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.542 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 19.3 tttm -50.36 148.6 3.53 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.547 1.154 . . . . 0.0 109.312 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.542 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 1.3 ttmt 90.37 -22.12 0.11 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 0.0 109.34 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.445 ' O ' ' N ' ' A' ' 20' ' ' ASN . 5.6 mtt180 77.17 32.49 0.46 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.423 1.077 . . . . 0.0 110.27 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.549 HG23 ' H ' ' A' ' 19' ' ' PHE . 0.0 OUTLIER -41.84 -71.01 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.442 1.089 . . . . 0.0 109.296 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.549 ' H ' HG23 ' A' ' 18' ' ' VAL . 39.7 m-85 -47.37 -20.59 0.22 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.986 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.445 ' N ' ' O ' ' A' ' 17' ' ' ARG . 10.9 t-20 -82.22 -52.44 6.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 109.302 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -52.76 -55.17 24.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.316 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.46 -18.67 52.84 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 109.25 -179.942 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.486 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -91.83 53.11 2.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 110.3 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.505 ' HB3' ' CB ' ' A' ' 30' ' ' HIS . 2.4 m-20 -141.58 -79.28 0.25 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.118 . . . . 0.0 109.257 179.943 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 1.009 HG22 HG12 ' A' ' 26' ' ' ILE . 4.1 mp -146.54 -63.88 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.242 -179.931 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 1.009 HG12 HG22 ' A' ' 25' ' ' ILE . 17.1 mm -144.59 32.48 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.088 . . . . 0.0 109.311 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.71 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 8.3 tt0 45.42 36.15 2.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 0.0 110.277 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.662 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.6 ttt-85 -170.57 -89.84 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.499 1.124 . . . . 0.0 110.29 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.662 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -38.88 -17.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.133 . . . . 0.0 111.007 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.71 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.5 OUTLIER -63.53 -27.55 69.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.427 1.08 . . . . 0.0 109.592 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.9 mt -80.24 -162.94 0.49 Allowed 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.422 1.076 . . . . 0.0 109.278 -179.924 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.565 ' HD2' ' N ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -178.83 15.14 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.522 1.139 . . . . 0.0 110.307 -179.966 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.484 ' CD ' ' N ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -51.81 -14.04 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.559 1.162 . . . . 0.0 110.31 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.553 ' O ' ' CG ' ' A' ' 34' ' ' TYR . 0.7 OUTLIER -85.29 31.0 0.58 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.48 1.113 . . . . 0.0 110.998 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.482 ' HB3' HD13 ' A' ' 36' ' ' LEU . 3.6 tt0 -57.81 -158.43 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.423 1.077 . . . . 0.0 110.246 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.817 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -43.24 -26.8 0.19 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.428 1.08 . . . . 0.0 109.292 -179.968 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.817 ' N ' HD22 ' A' ' 36' ' ' LEU . 2.3 mt . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.281 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.8 pt20 -124.48 65.07 1.08 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 110.282 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.692 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -98.85 8.8 7.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.493 1.121 . . . . 0.0 109.289 -179.982 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.596 ' HA ' ' CZ3' ' A' ' 6' ' ' TRP . 4.8 tttp 93.95 -10.1 0.13 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.56 1.163 . . . . 0.0 109.304 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.465 ' C ' ' N ' ' A' ' 7' ' ' PHE . 2.7 mt -116.89 19.76 6.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.54 1.15 . . . . 0.0 109.28 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.596 ' CZ3' ' HA ' ' A' ' 4' ' ' LYS . 21.3 p90 -38.15 -33.51 0.09 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.579 1.174 . . . . 0.0 108.022 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.465 ' N ' ' C ' ' A' ' 5' ' ' ILE . 9.6 t80 -81.17 40.01 0.53 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.554 1.158 . . . . 0.0 110.974 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.687 ' HA ' HH21 ' A' ' 10' ' ' ARG . 0.0 OUTLIER 169.89 38.48 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.274 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.506 ' OD1' ' CD1' ' A' ' 3' ' ' ILE . 27.8 m120 -128.36 26.48 5.69 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.508 1.13 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.687 HH21 ' HA ' ' A' ' 8' ' ' GLN . 0.0 OUTLIER -128.12 -35.99 1.99 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 110.291 179.956 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.472 ' HB2' ' CZ ' ' A' ' 10' ' ' ARG . 1.1 ttm180 -54.71 -18.73 4.99 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.57 1.169 . . . . 0.0 110.245 -179.942 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 4.8 ttm -75.0 1.57 12.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.42 1.075 . . . . 0.0 111.012 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.442 ' CE ' HG21 ' A' ' 18' ' ' VAL . 0.0 OUTLIER -179.36 67.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.301 -179.993 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 14' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -80.95 54.17 2.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 107.98 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -168.87 101.78 0.39 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.467 1.104 . . . . 0.0 109.361 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 6.4 tttt -92.25 34.63 1.03 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 109.249 -179.929 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 14.2 mtt180 -123.55 -2.12 8.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 110.38 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.442 HG21 ' CE ' ' A' ' 13' ' ' LYS . 1.0 OUTLIER -54.71 -40.69 52.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.442 1.089 . . . . 0.0 109.315 -179.933 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 15.7 m-85 -64.15 -18.58 64.6 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.518 1.136 . . . . 0.0 111.029 179.947 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 12.1 t-20 -81.02 -54.28 5.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 1.101 . . . . 0.0 109.283 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.596 ' O ' ' CE1' ' A' ' 30' ' ' HIS . 73.4 m-20 -54.65 -48.61 72.12 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.127 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.76 -18.66 13.43 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 9.4 ttt85 -93.29 52.0 1.71 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.548 1.155 . . . . 0.0 110.322 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.891 ' O ' HD13 ' A' ' 25' ' ' ILE . 1.9 m-20 -133.7 -73.65 0.49 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.443 1.09 . . . . 0.0 109.304 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.891 HD13 ' O ' ' A' ' 24' ' ' ASP . 3.7 mm -143.15 -61.52 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.46 1.1 . . . . 0.0 109.281 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.853 HG22 ' O ' ' A' ' 26' ' ' ILE . 1.5 mp -161.59 60.02 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.301 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.818 ' HA ' ' CE1' ' A' ' 30' ' ' HIS . 5.7 tt0 26.37 49.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.313 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.702 ' O ' ' N ' ' A' ' 30' ' ' HIS . 2.4 ttt180 -177.92 -75.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.152 . . . . 0.0 110.318 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.841 ' SD ' HD13 ' A' ' 26' ' ' ILE . 0.9 OUTLIER -34.73 -21.85 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.496 1.123 . . . . 0.0 110.995 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.818 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 0.2 OUTLIER -61.53 -34.52 75.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.452 1.095 . . . . 0.0 109.561 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.53 ' N ' ' O ' ' A' ' 28' ' ' ARG . 2.0 mt -75.17 -163.19 0.22 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 109.341 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.77 20.86 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.536 1.147 . . . . 0.0 110.304 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.488 ' NE2' HD13 ' A' ' 31' ' ' LEU . 3.0 pm0 -57.7 -12.83 3.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.558 1.161 . . . . 0.0 110.269 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.52 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.8 p90 -88.81 24.65 1.98 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 111.024 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.456 ' C ' ' N ' ' A' ' 37' ' ' LEU . 1.6 tt0 -57.53 -159.01 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.5 1.125 . . . . 0.0 110.32 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.796 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.22 -29.07 0.07 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.796 ' N ' HD13 ' A' ' 36' ' ' LEU . 2.1 mt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.395 1.059 . . . . 0.0 109.267 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.337 -0.246 . . . . 0.0 110.337 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.404 ' HB3' ' CG1' ' A' ' 5' ' ' ILE . 10.7 mt-30 -141.12 49.99 1.64 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.317 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.626 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -93.95 1.66 9.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.513 1.133 . . . . 0.0 109.263 180.0 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -104.73 12.94 32.22 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.543 1.152 . . . . 0.0 109.31 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.499 ' CG2' ' HB2' ' A' ' 8' ' ' GLN . 8.4 mm -74.33 -17.48 16.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 0.0 109.315 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' TRP . . . . . . . . . . . . . 2.1 m-90 67.42 -74.49 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.988 -1.116 . . . . 0.0 107.988 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.453 ' N ' ' O ' ' A' ' 5' ' ' ILE . 3.5 m-85 -58.63 -15.02 9.77 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.461 1.1 . . . . 0.0 110.988 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.499 ' HB2' ' CG2' ' A' ' 5' ' ' ILE . 0.2 OUTLIER -105.67 23.89 13.13 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 110.305 -179.948 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.536 ' ND2' ' SD ' ' A' ' 12' ' ' MET . 0.8 OUTLIER -118.33 84.59 2.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.093 . . . . 0.0 109.351 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.473 ' HD3' ' N ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -141.12 -42.07 0.38 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 0.0 110.312 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.9 ttt-85 -55.05 -18.65 5.58 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.442 1.089 . . . . 0.0 110.285 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.536 ' SD ' ' ND2' ' A' ' 9' ' ' ASN . 27.4 ptm -88.29 20.29 3.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 111.019 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.591 ' HB3' ' CZ3' ' A' ' 14' ' ' TRP . 2.2 tppm? -116.95 -37.69 3.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.255 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.611 ' CE3' ' N ' ' A' ' 14' ' ' TRP . 0.1 OUTLIER -67.31 66.87 0.07 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.525 1.141 . . . . 0.0 108.04 179.979 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.501 ' N ' ' O ' ' A' ' 13' ' ' LYS . 0.1 OUTLIER 77.55 92.93 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.276 179.977 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.27 -11.23 12.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.153 . . . . 0.0 109.369 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.426 ' O ' ' N ' ' A' ' 20' ' ' ASN . 2.2 mtt180 -110.86 -11.56 14.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 0.0 110.306 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.587 HG23 ' OE1' ' A' ' 27' ' ' GLN . 4.3 p -46.01 -55.15 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.438 1.086 . . . . 0.0 109.286 179.926 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.479 ' H ' HG13 ' A' ' 18' ' ' VAL . 13.7 m-85 -49.6 -21.23 0.94 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 111.028 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.434 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 10.6 t-20 -82.49 -52.3 6.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 0.0 109.286 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -77.85 -0.71 28.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.448 1.092 . . . . 0.0 109.27 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 18' ' ' VAL . . . -89.48 -21.92 22.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.546 1.154 . . . . 0.0 109.307 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.434 ' CG ' ' O ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -92.95 50.04 1.51 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.408 1.067 . . . . 0.0 110.328 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.637 ' HB2' ' CE1' ' A' ' 30' ' ' HIS . 0.6 OUTLIER -131.25 -73.82 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.12 . . . . 0.0 109.333 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.85 ' O ' HD13 ' A' ' 26' ' ' ILE . 0.9 OUTLIER -150.43 -66.18 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 109.324 179.936 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.85 HD13 ' O ' ' A' ' 25' ' ' ILE . 35.3 mm -151.75 47.85 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.273 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.647 ' N ' ' CE1' ' A' ' 30' ' ' HIS . 5.0 tt0 23.92 50.29 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.495 1.122 . . . . 0.0 110.258 179.947 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.815 ' O ' ' N ' ' A' ' 30' ' ' HIS . 1.1 ttt85 -172.61 -81.93 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.555 1.16 . . . . 0.0 110.294 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.621 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -27.97 -26.63 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 111.006 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.815 ' N ' ' O ' ' A' ' 28' ' ' ARG . 3.0 m80 -56.74 -35.97 69.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.433 1.083 . . . . 0.0 109.612 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.583 ' N ' ' O ' ' A' ' 28' ' ' ARG . 1.9 mt -74.94 -163.15 0.2 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 0.0 109.321 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.4 tpp180 -179.7 20.71 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.47 1.106 . . . . 0.0 110.31 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.75 ' O ' HD23 ' A' ' 36' ' ' LEU . 3.0 pm0 -57.92 -12.75 3.49 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 0.0 110.308 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.453 ' CD1' ' C ' ' A' ' 34' ' ' TYR . 3.1 p90 -75.64 -4.35 39.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.932 -179.934 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -77.89 -16.86 57.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 110.276 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.75 HD23 ' O ' ' A' ' 33' ' ' GLN . 1.5 pp -81.28 -37.03 29.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.26 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.411 ' C ' ' O ' ' A' ' 36' ' ' LEU . 1.4 mt . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.398 1.061 . . . . 0.0 109.311 -179.934 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 110.332 -0.247 . . . . 0.0 110.332 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -135.62 53.4 1.96 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 110.234 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.581 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -91.8 -2.91 10.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.584 1.177 . . . . 0.0 109.241 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.508 ' CD ' ' O ' ' A' ' 4' ' ' LYS . 0.0 OUTLIER 73.19 2.64 4.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 -179.992 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.604 ' CG2' ' CB ' ' A' ' 8' ' ' GLN . 2.4 mm -99.35 -67.7 0.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.421 ' CH2' ' HA ' ' A' ' 4' ' ' LYS . 2.7 m-90 61.11 -77.15 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.557 ' N ' ' O ' ' A' ' 5' ' ' ILE . 10.3 t80 -45.49 -24.5 0.32 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 111.015 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.604 ' CB ' ' CG2' ' A' ' 5' ' ' ILE . 0.5 OUTLIER -123.04 29.34 6.8 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.541 1.151 . . . . 0.0 110.299 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.415 ' C ' ' HG3' ' A' ' 10' ' ' ARG . 2.4 t30 -55.13 -39.83 69.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.354 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.657 ' NE ' ' H ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -173.6 -34.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.415 1.072 . . . . 0.0 110.278 179.95 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.657 ' H ' ' NE ' ' A' ' 10' ' ' ARG . 13.2 ttt180 -44.2 -25.14 0.2 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.447 1.092 . . . . 0.0 110.264 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.467 ' HB2' ' CG ' ' A' ' 8' ' ' GLN . 0.0 OUTLIER -63.26 -8.15 7.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 0.0 110.954 -179.948 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.422 ' N ' ' O ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -178.69 76.3 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.523 1.14 . . . . 0.0 109.332 -179.982 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.584 ' CD1' ' HA ' ' A' ' 11' ' ' ARG . 0.6 OUTLIER -59.78 -15.33 19.64 Favored 'General case' 0 C--N 1.324 -0.528 0 N-CA-C 108.022 -1.103 . . . . 0.0 108.022 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.51 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER 53.65 179.87 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 109.231 179.933 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.512 ' O ' ' CB ' ' A' ' 17' ' ' ARG . 0.6 OUTLIER 90.0 -36.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.143 . . . . 0.0 109.279 -179.988 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.512 ' CB ' ' O ' ' A' ' 16' ' ' LYS . 1.1 mtt-85 84.69 45.75 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.456 1.097 . . . . 0.0 110.275 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.602 ' O ' ' N ' ' A' ' 20' ' ' ASN . 96.1 t -52.93 89.72 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 109.273 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.477 ' N ' ' O ' ' A' ' 17' ' ' ARG . 32.1 m-85 36.46 24.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 110.972 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.602 ' N ' ' O ' ' A' ' 18' ' ' VAL . 8.2 t-20 -94.62 -49.81 5.47 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -84.96 -38.36 19.4 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.26 -17.65 30.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 109.291 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 10.9 tpt180 -93.28 49.71 1.43 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.565 1.166 . . . . 0.0 110.32 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.838 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.7 OUTLIER -132.85 -76.38 0.49 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.308 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.838 HD13 ' O ' ' A' ' 24' ' ' ASP . 6.5 mm -143.97 -57.66 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.864 HG22 ' O ' ' A' ' 26' ' ' ILE . 1.7 mp -158.84 41.34 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.242 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.72 ' HA ' ' HE2' ' A' ' 30' ' ' HIS . 9.2 tt0 41.25 32.86 0.22 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.255 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.678 ' CG ' ' N ' ' A' ' 29' ' ' MET . 4.7 ttt180 -176.35 -83.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 110.273 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.764 ' HG3' ' HB ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -40.99 -16.82 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.557 1.161 . . . . 0.0 111.012 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.72 ' HE2' ' HA ' ' A' ' 27' ' ' GLN . 0.6 OUTLIER -66.87 -26.52 66.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.66 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.632 HD22 ' O ' ' A' ' 28' ' ' ARG . 1.7 pt? -58.01 -170.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.428 1.08 . . . . 0.0 109.263 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.569 ' HD3' ' CE2' ' A' ' 34' ' ' TYR . 0.0 OUTLIER 175.71 21.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 179.975 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.558 HE21 HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -55.25 -12.78 1.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 110.332 -179.979 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.569 ' CE2' ' HD3' ' A' ' 32' ' ' ARG . 1.0 OUTLIER -77.74 -8.93 58.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 111.028 179.937 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.461 ' HG2' ' CD ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -58.74 -154.35 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 110.279 -179.985 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.429 ' C ' ' O ' ' A' ' 35' ' ' GLU . 0.7 OUTLIER -37.26 -33.33 0.06 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.115 . . . . 0.0 109.27 -179.985 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.465 ' C ' HD12 ' A' ' 37' ' ' LEU . 4.2 pp . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 109.357 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.35 0 N-CA-C 110.351 -0.24 . . . . 0.0 110.351 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.47 ' HB3' ' CG1' ' A' ' 5' ' ' ILE . 13.1 mt-30 55.63 48.84 17.7 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.527 1.142 . . . . 0.0 110.281 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.654 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -96.27 3.38 9.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.29 -179.956 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -111.26 12.71 21.73 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.547 1.155 . . . . 0.0 109.288 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.492 ' CG2' ' HB2' ' A' ' 8' ' ' GLN . 15.3 mm -63.73 -13.47 13.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.561 1.163 . . . . 0.0 109.351 179.935 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' TRP . . . . . . . . . . . . . 3.8 m-90 67.26 -75.21 0.06 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 108.006 -179.938 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.443 ' N ' ' O ' ' A' ' 5' ' ' ILE . 12.6 t80 -58.78 -14.48 8.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.13 . . . . 0.0 110.959 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.492 ' HB2' ' CG2' ' A' ' 5' ' ' ILE . 0.5 OUTLIER -106.24 25.02 11.55 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.506 1.129 . . . . 0.0 110.323 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -119.53 94.44 4.41 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.104 . . . . 0.0 109.252 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.472 ' HD2' ' N ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -167.19 -36.39 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 110.337 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.482 ' CG ' ' HG2' ' A' ' 15' ' ' LYS . 0.5 OUTLIER -74.2 -1.97 22.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 0.0 110.26 -179.944 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 3.1 ptt? -68.48 -3.43 11.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 110.973 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.525 ' HB3' ' CD2' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -95.99 -86.7 0.31 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 109.28 -179.997 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.525 ' CD2' ' HB3' ' A' ' 13' ' ' LYS . 0.0 OUTLIER -163.7 14.04 0.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.029 -1.1 . . . . 0.0 108.029 -179.955 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.67 ' HD2' HG21 ' A' ' 18' ' ' VAL . 1.0 OUTLIER 47.41 56.38 7.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.311 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.4 tptt -93.16 51.53 1.67 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.442 1.089 . . . . 0.0 109.289 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.511 ' HD2' HG23 ' A' ' 18' ' ' VAL . 0.0 OUTLIER -167.91 -39.82 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.573 1.171 . . . . 0.0 110.341 179.985 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.67 HG21 ' HD2' ' A' ' 15' ' ' LYS . 16.5 t -65.52 -59.28 4.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.423 1.077 . . . . 0.0 109.307 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.618 ' CZ ' ' CB ' ' A' ' 15' ' ' LYS . 6.6 m-30 -48.48 -21.13 0.5 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.54 1.15 . . . . 0.0 111.021 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 17.7 t-20 -66.47 -60.36 2.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.094 . . . . 0.0 109.309 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.444 ' OD2' ' CE1' ' A' ' 30' ' ' HIS . 0.9 OUTLIER -75.94 -35.39 59.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 109.295 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.543 ' HB3' ' HA ' ' A' ' 19' ' ' PHE . . . -54.09 -20.36 6.42 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.445 1.09 . . . . 0.0 109.285 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.8 tpt180 -90.83 52.61 2.21 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.516 1.135 . . . . 0.0 110.307 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.864 ' O ' HD13 ' A' ' 25' ' ' ILE . 1.3 m-20 -141.63 -79.84 0.25 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.221 -179.948 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 1.04 ' O ' HD13 ' A' ' 26' ' ' ILE . 5.0 mm -145.35 -64.76 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.533 1.146 . . . . 0.0 109.27 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 1.04 HD13 ' O ' ' A' ' 25' ' ' ILE . 2.0 mm -142.73 25.25 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.133 . . . . 0.0 109.334 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.645 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 8.8 tt0 53.68 28.86 8.54 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 110.348 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.634 ' CG ' ' N ' ' A' ' 29' ' ' MET . 6.3 ttt180 -166.66 -87.31 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.531 1.144 . . . . 0.0 110.316 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.634 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -42.77 -14.98 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 110.959 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.815 ' NE2' HD12 ' A' ' 31' ' ' LEU . 6.6 p-80 -69.18 -28.05 66.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.62 179.951 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.815 HD12 ' NE2' ' A' ' 30' ' ' HIS . 0.2 OUTLIER -82.48 -168.76 2.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.313 179.985 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 178.53 25.0 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 0.0 110.222 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.724 ' NE2' HD23 ' A' ' 31' ' ' LEU . 3.5 mp0 -76.81 -7.55 55.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 110.301 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 16.9 m-85 -83.03 39.53 0.65 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 110.951 -179.921 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.452 ' C ' ' N ' ' A' ' 37' ' ' LEU . 2.5 tt0 -58.35 -160.03 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.105 . . . . 0.0 110.275 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.806 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.57 -29.01 0.08 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.806 ' N ' HD13 ' A' ' 36' ' ' LEU . 3.0 mt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.088 . . . . 0.0 109.304 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 18.7 mmt180 . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.34 -0.245 . . . . 0.0 110.34 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.503 ' HB3' ' CH2' ' A' ' 6' ' ' TRP . 71.1 mt-30 48.78 48.64 19.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 0.0 110.324 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.746 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -105.76 14.54 7.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 109.264 -179.954 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.611 ' O ' ' C ' ' A' ' 5' ' ' ILE . 10.5 mttt -84.13 15.19 3.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 109.238 -179.931 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.936 HD13 ' CZ ' ' A' ' 7' ' ' PHE . 1.1 mm 22.66 67.29 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.115 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.503 ' CH2' ' HB3' ' A' ' 2' ' ' GLN . 27.8 p90 -73.98 -39.48 63.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 107.992 -179.937 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.936 ' CZ ' HD13 ' A' ' 5' ' ' ILE . 37.0 p90 -68.03 -6.11 20.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 0.0 111.03 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.496 ' CB ' HG23 ' A' ' 5' ' ' ILE . 0.0 OUTLIER -144.66 21.54 1.65 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 110.27 179.913 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.446 ' N ' ' O ' ' A' ' 5' ' ' ILE . 1.5 t-20 -48.7 -19.43 0.35 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 109.343 179.921 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.464 ' O ' ' N ' ' A' ' 12' ' ' MET . 0.5 OUTLIER -132.09 -153.87 0.58 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.506 1.129 . . . . 0.0 110.35 179.98 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.442 ' H ' ' HB3' ' A' ' 10' ' ' ARG . 0.0 OUTLIER 68.61 -58.38 0.48 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 110.337 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.464 ' N ' ' O ' ' A' ' 10' ' ' ARG . 11.9 ptt? -58.15 -8.49 1.1 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 111.03 179.932 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.93 -68.78 0.51 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.517 1.135 . . . . 0.0 109.288 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -89.52 48.9 1.66 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 108.017 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -106.81 -14.36 15.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 109.263 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -106.92 13.64 27.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -137.0 10.79 3.07 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.514 1.134 . . . . 0.0 110.339 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.683 HG12 HE22 ' A' ' 27' ' ' GLN . 29.5 m -55.3 -56.18 12.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.295 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.536 ' N ' HG23 ' A' ' 18' ' ' VAL . 31.3 m-85 -52.07 -19.72 2.05 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.133 . . . . 0.0 111.019 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.431 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 13.0 t-20 -76.74 -55.61 5.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.575 1.172 . . . . 0.0 109.382 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 18.3 m-20 -76.1 -12.63 60.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.42 ' HB3' ' HA ' ' A' ' 19' ' ' PHE . . . -74.14 -20.14 60.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 109.335 179.926 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.466 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -92.12 52.38 1.96 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.299 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.86 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.5 OUTLIER -136.73 -76.37 0.42 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.88 ' O ' HD12 ' A' ' 26' ' ' ILE . 6.7 mm -143.71 -61.5 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 109.319 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 1.061 HD13 ' SD ' ' A' ' 29' ' ' MET . 1.1 mp -154.25 28.69 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.509 1.131 . . . . 0.0 109.343 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.705 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 7.8 tt0 52.7 33.88 14.86 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.564 1.165 . . . . 0.0 110.295 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.644 ' CG ' ' N ' ' A' ' 29' ' ' MET . 0.6 OUTLIER -171.15 -84.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 110.288 179.936 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 29' ' ' MET . . . . . 1.061 ' SD ' HD13 ' A' ' 26' ' ' ILE . 2.3 ptp -44.99 -13.46 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 1.137 . . . . 0.0 110.978 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.705 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.2 OUTLIER -68.53 -24.68 64.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.443 1.09 . . . . 0.0 109.509 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.469 HD23 ' HA ' ' A' ' 31' ' ' LEU . 2.4 mt -82.7 -163.74 0.75 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.142 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.403 ' C ' ' N ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER 179.17 19.94 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 110.29 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.774 ' NE2' ' CG ' ' A' ' 34' ' ' TYR . 0.3 OUTLIER -53.98 -13.99 0.92 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.13 . . . . 0.0 110.262 -179.937 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.774 ' CG ' ' NE2' ' A' ' 33' ' ' GLN . 4.7 m-85 -73.7 48.08 0.26 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.539 1.149 . . . . 0.0 110.97 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.427 ' O ' ' N ' ' A' ' 37' ' ' LEU . 0.4 OUTLIER -57.16 -160.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 110.236 -179.992 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.829 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.76 -28.93 0.08 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.484 1.115 . . . . 0.0 109.331 -179.946 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.829 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.4 mt . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.113 . . . . 0.0 109.313 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.413 ' O ' ' HB3' ' A' ' 2' ' ' GLN . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 110.313 -0.254 . . . . 0.0 110.313 . . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.703 ' C ' HD13 ' A' ' 3' ' ' ILE . 7.2 pt20 166.68 38.63 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 110.316 -179.933 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.864 ' N ' HD13 ' A' ' 3' ' ' ILE . 1.0 OUTLIER -90.05 16.6 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.534 1.146 . . . . 0.0 109.305 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.6 ' HA ' ' CZ2' ' A' ' 6' ' ' TRP . 12.6 tttt -123.23 6.41 9.12 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 109.333 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.536 HG22 ' HB3' ' A' ' 8' ' ' GLN . 1.6 mm -105.15 47.66 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.432 1.082 . . . . 0.0 109.274 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.6 ' CZ2' ' HA ' ' A' ' 4' ' ' LYS . 0.4 OUTLIER -62.42 -51.85 65.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 108.036 179.961 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -52.22 -18.78 1.66 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 0.0 111.0 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.536 ' HB3' HG22 ' A' ' 5' ' ' ILE . 2.0 tt0 -141.02 46.61 1.74 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 110.328 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.437 ' ND2' ' O ' ' A' ' 5' ' ' ILE . 0.2 OUTLIER -96.28 -24.78 16.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.274 -179.96 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.715 ' NE ' ' H ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -166.81 -38.85 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 110.284 -179.924 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.715 ' H ' ' NE ' ' A' ' 10' ' ' ARG . 61.3 ttt180 -51.06 -21.24 1.75 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 110.305 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.45 ' CB ' ' HG2' ' A' ' 8' ' ' GLN . 0.7 OUTLIER -77.76 3.99 12.78 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.532 1.145 . . . . 0.0 111.013 179.977 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.571 ' HB3' ' CE3' ' A' ' 14' ' ' TRP . 16.7 tttp -85.26 -59.08 2.43 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.571 ' CE3' ' HB3' ' A' ' 13' ' ' LYS . 14.9 p90 -86.02 51.88 2.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.546 1.154 . . . . 0.0 108.005 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 2.8 ttmt -174.58 71.21 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.409 1.068 . . . . 0.0 109.309 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 3.8 tttt -174.92 36.77 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.486 1.116 . . . . 0.0 109.27 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.461 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -167.51 -41.34 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 110.349 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.602 HG23 ' OE1' ' A' ' 27' ' ' GLN . 7.6 p -45.74 -52.73 2.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 109.312 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.482 ' N ' HG13 ' A' ' 18' ' ' VAL . 35.8 m-85 -48.11 -22.63 0.66 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.526 1.141 . . . . 0.0 111.024 179.937 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.461 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 14.5 t-20 -71.73 -57.25 4.52 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.43 1.081 . . . . 0.0 109.339 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.64 ' O ' ' CE1' ' A' ' 30' ' ' HIS . 0.6 OUTLIER -72.77 -48.5 37.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.439 1.087 . . . . 0.0 109.278 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -48.1 -23.43 0.83 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.403 ' N ' ' C ' ' A' ' 21' ' ' ASP . 4.3 tpt180 -90.52 48.92 1.6 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.493 1.121 . . . . 0.0 110.289 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.73 ' C ' HD12 ' A' ' 25' ' ' ILE . 1.0 OUTLIER -124.33 -71.66 0.71 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.3 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.893 HG22 HD12 ' A' ' 26' ' ' ILE . 3.5 mp -151.81 -63.29 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 109.342 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.893 HD12 HG22 ' A' ' 25' ' ' ILE . 1.3 mp -150.85 64.43 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.1 . . . . 0.0 109.34 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.991 ' HA ' ' CE1' ' A' ' 30' ' ' HIS . 18.7 tt0 20.94 54.57 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 110.269 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.592 ' CG ' ' N ' ' A' ' 29' ' ' MET . 0.0 OUTLIER -178.86 -59.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.323 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.592 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.7 OUTLIER -46.72 -11.08 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.532 1.145 . . . . 0.0 110.967 -179.946 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.991 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -71.26 -31.44 67.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.601 179.968 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.639 ' CD2' ' NE2' ' A' ' 33' ' ' GLN . 0.3 OUTLIER -86.26 -166.65 1.6 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.311 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.424 ' CD ' ' HB2' ' A' ' 35' ' ' GLU . 0.0 OUTLIER 178.86 24.8 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.153 . . . . 0.0 110.253 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.639 ' NE2' ' CD2' ' A' ' 31' ' ' LEU . 3.5 mp0 -79.65 -5.74 55.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 110.282 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.464 ' CD1' ' C ' ' A' ' 34' ' ' TYR . 2.1 p90 -85.38 -15.18 43.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 0.0 111.031 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.518 ' C ' ' H ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -75.74 164.05 26.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.3 179.98 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 1.05 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 74.96 -39.73 0.42 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.302 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.677 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.7 mt . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.522 1.139 . . . . 0.0 109.342 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.364 0 N-CA-C 110.327 -0.249 . . . . 0.0 110.327 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.706 ' HB3' HD11 ' A' ' 5' ' ' ILE . 16.2 mt-30 62.67 49.97 3.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 110.285 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.643 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -95.0 3.34 9.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.269 -179.988 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -97.53 10.2 40.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.428 1.08 . . . . 0.0 109.29 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.706 HD11 ' HB3' ' A' ' 2' ' ' GLN . 58.9 mt -71.51 -11.69 15.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 109.277 -179.932 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.607 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 16.4 m95 -129.7 -45.76 1.18 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.517 1.135 . . . . 0.0 107.976 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -62.04 -11.03 11.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.11 . . . . 0.0 111.03 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -117.41 32.68 6.02 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.128 . . . . 0.0 110.376 179.914 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -109.34 -8.8 15.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.554 1.159 . . . . 0.0 109.336 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.415 ' O ' ' N ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER -136.26 -43.98 0.63 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.525 1.141 . . . . 0.0 110.298 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.904 ' NE ' HG21 ' A' ' 18' ' ' VAL . 0.0 OUTLIER -50.15 -21.58 1.36 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 110.301 179.983 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 2.1 tpp -79.85 7.17 9.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 110.987 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.479 ' O ' ' N ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -89.22 -58.95 2.35 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.401 ' O ' ' O ' ' A' ' 15' ' ' LYS . 6.3 m-90 -69.47 64.27 0.17 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 108.017 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.515 ' O ' HG12 ' A' ' 18' ' ' VAL . 0.0 OUTLIER 61.25 147.32 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.453 1.095 . . . . 0.0 109.361 -179.953 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -84.15 2.0 41.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 0.0 109.245 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.5 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 1.7 mmt180 -92.95 -13.13 29.21 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.508 1.13 . . . . 0.0 110.238 -179.917 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.904 HG21 ' NE ' ' A' ' 11' ' ' ARG . 4.6 p -45.79 -55.61 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.629 1.206 . . . . 0.0 109.276 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.566 ' CZ ' ' HB3' ' A' ' 11' ' ' ARG . 29.4 m-85 -49.73 -21.4 1.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 110.962 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.5 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 15.3 t-20 -72.77 -57.52 4.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.28 -179.92 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.592 ' O ' ' CE1' ' A' ' 30' ' ' HIS . 0.6 OUTLIER -65.1 -37.98 89.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 109.34 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.74 -19.34 26.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.091 . . . . 0.0 109.315 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 2.0 tmt_? -93.43 50.78 1.52 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.158 . . . . 0.0 110.313 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.816 ' O ' HD13 ' A' ' 25' ' ' ILE . 1.2 m-20 -131.23 -73.24 0.54 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.573 1.17 . . . . 0.0 109.29 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.816 HD13 ' O ' ' A' ' 24' ' ' ASP . 5.2 mm -142.58 -60.03 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.152 . . . . 0.0 109.28 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.871 HG22 ' O ' ' A' ' 26' ' ' ILE . 2.1 mm -164.94 61.45 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 109.295 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.775 ' HA ' ' CE1' ' A' ' 30' ' ' HIS . 9.5 tt0 25.39 49.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.133 . . . . 0.0 110.278 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.689 ' O ' ' N ' ' A' ' 30' ' ' HIS . 3.2 ttt180 -177.76 -73.36 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.6 1.188 . . . . 0.0 110.288 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.691 ' SD ' HG22 ' A' ' 25' ' ' ILE . 0.0 OUTLIER -35.8 -21.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.135 . . . . 0.0 111.011 -179.938 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.775 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -65.1 -33.52 76.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 109.556 -179.99 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.585 ' N ' ' O ' ' A' ' 28' ' ' ARG . 7.5 mt -82.86 -169.91 2.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.394 1.059 . . . . 0.0 109.273 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.621 ' HD2' ' N ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER 177.79 24.26 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 110.286 179.991 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.48 HE22 HD22 ' A' ' 31' ' ' LEU . 3.0 mp0 -69.82 -7.44 39.9 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.493 1.12 . . . . 0.0 110.319 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 6.9 p90 -81.44 -2.94 51.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 111.041 179.929 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -77.58 -17.38 57.9 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.513 1.133 . . . . 0.0 110.27 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.417 ' O ' ' C ' ' A' ' 37' ' ' LEU . 0.7 OUTLIER -77.75 -39.25 44.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.577 1.173 . . . . 0.0 109.29 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.655 ' C ' HD12 ' A' ' 37' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.137 . . . . 0.0 109.231 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.667 ' C ' HD13 ' A' ' 3' ' ' ILE . 21.5 mt-30 -138.85 67.48 1.4 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 1.048 ' N ' HD13 ' A' ' 3' ' ' ILE . 0.2 OUTLIER -81.75 5.4 1.72 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.537 1.148 . . . . 0.0 109.33 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.786 ' O ' ' CG ' ' A' ' 6' ' ' TRP . 0.6 OUTLIER 76.13 11.55 2.92 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.426 1.078 . . . . 0.0 109.257 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.777 HG22 ' O ' ' A' ' 5' ' ' ILE . 65.6 mt 41.05 26.42 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 109.315 -179.939 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.786 ' CG ' ' O ' ' A' ' 4' ' ' LYS . 8.0 m95 -122.77 153.71 39.15 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.493 1.12 . . . . 0.0 108.088 179.952 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.486 ' CB ' ' O ' ' A' ' 6' ' ' TRP . 4.2 t80 74.73 -3.8 2.5 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.466 1.104 . . . . 0.0 111.027 -179.914 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -142.4 14.66 2.0 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 110.292 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -114.48 91.02 3.49 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.488 1.118 . . . . 0.0 109.27 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.471 ' CZ ' ' HB2' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 175.37 -34.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 110.34 -179.977 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.471 ' HB2' ' CZ ' ' A' ' 10' ' ' ARG . 4.0 ttt180 -58.11 -16.04 11.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 110.338 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 2.8 mtm -69.16 -5.31 21.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.593 1.183 . . . . 0.0 111.004 179.921 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER 172.48 77.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.586 1.179 . . . . 0.0 109.251 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.409 ' CD1' ' HB2' ' A' ' 16' ' ' LYS . 29.1 p90 -89.34 14.48 11.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 107.985 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 50.94 97.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 109.263 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.409 ' HB2' ' CD1' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -173.67 37.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.601 1.188 . . . . 0.0 109.253 179.938 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.624 ' HD2' HG23 ' A' ' 18' ' ' VAL . 0.0 OUTLIER -168.77 -41.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 110.274 179.969 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.624 HG23 ' HD2' ' A' ' 17' ' ' ARG . 18.9 t -49.7 -52.45 12.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.408 1.068 . . . . 0.0 109.285 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 14.0 m-85 -48.69 -22.02 0.71 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 0.0 111.029 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.458 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 15.7 t-20 -69.58 -58.53 3.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.417 ' CB ' ' CD ' ' A' ' 27' ' ' GLN . 0.4 OUTLIER -71.22 -38.08 72.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 109.294 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.46 -18.04 16.38 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.587 1.179 . . . . 0.0 109.251 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 8.0 mtp180 -93.42 51.66 1.64 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 110.378 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.862 ' O ' HD13 ' A' ' 25' ' ' ILE . 6.7 m-20 -137.16 -76.1 0.41 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.567 1.167 . . . . 0.0 109.344 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.978 HG22 HD12 ' A' ' 26' ' ' ILE . 7.0 mm -144.07 -59.24 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.529 1.143 . . . . 0.0 109.239 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 1.002 ' H ' ' CE1' ' A' ' 30' ' ' HIS . 4.3 mp -158.6 26.45 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.459 1.099 . . . . 0.0 109.378 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.627 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 6.7 tt0 32.15 44.33 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.473 1.108 . . . . 0.0 110.343 -179.941 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.76 ' C ' ' H ' ' A' ' 30' ' ' HIS . 4.0 ttt180 -151.28 -79.99 0.11 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.433 1.083 . . . . 0.0 110.286 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.624 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 19.1 ptm -51.69 7.5 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.535 1.147 . . . . 0.0 110.995 -179.906 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 1.002 ' CE1' ' H ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -100.96 -21.23 15.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 0.0 109.645 179.928 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.631 HD22 HE22 ' A' ' 33' ' ' GLN . 11.6 mt -86.53 -168.55 2.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.234 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 178.74 23.69 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.453 1.096 . . . . 0.0 110.256 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.631 HE22 HD22 ' A' ' 31' ' ' LEU . 3.0 mp0 -74.19 -6.61 48.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.436 1.085 . . . . 0.0 110.276 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.413 ' O ' ' O ' ' A' ' 35' ' ' GLU . 5.9 p90 -84.86 -3.49 58.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.465 1.103 . . . . 0.0 110.974 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.454 ' C ' ' N ' ' A' ' 37' ' ' LEU . 1.2 tt0 -58.15 -153.9 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.103 . . . . 0.0 110.34 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.876 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -39.77 -29.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 109.324 179.944 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.876 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.9 mt . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.439 1.087 . . . . 0.0 109.289 -179.993 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.294 -0.262 . . . . 0.0 110.294 . . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 32.7 mt-30 64.71 60.09 0.89 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.548 1.155 . . . . 0.0 110.317 -179.976 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.62 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -93.42 1.09 9.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.538 1.149 . . . . 0.0 109.239 -179.994 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 13.9 mttp -87.05 0.69 54.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.326 179.939 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.536 HG22 ' CB ' ' A' ' 8' ' ' GLN . 4.4 mt -105.67 60.24 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 179.976 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 6' ' ' TRP . . . . . . . . . . . . . 12.6 p90 -50.74 -27.85 7.99 Favored 'General case' 0 C--N 1.324 -0.52 0 N-CA-C 108.016 -1.105 . . . . 0.0 108.016 179.979 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 4.2 t80 -86.92 22.66 1.94 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.425 1.078 . . . . 0.0 111.0 179.989 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.536 ' CB ' HG22 ' A' ' 5' ' ' ILE . 1.8 tt0 -166.41 43.11 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 110.332 179.994 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.407 ' C ' ' HG3' ' A' ' 10' ' ' ARG . 1.7 m120 -153.34 105.04 2.82 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 0.0 109.312 179.959 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.501 ' CZ ' ' CD ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 178.72 -34.32 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 110.257 -179.968 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.973 ' HG2' HG23 ' A' ' 18' ' ' VAL . 0.1 OUTLIER -50.97 118.29 3.08 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 110.355 179.973 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.771 ' O ' ' CB ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER 83.74 -11.42 0.89 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.145 . . . . 0.0 110.994 -179.982 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.771 ' CB ' ' O ' ' A' ' 12' ' ' MET . 52.9 tttp 132.58 -8.67 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 109.295 179.975 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.64 ' CG ' ' C ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER 172.59 32.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.104 . . . . 0.0 108.043 -179.98 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.835 ' HZ2' HG21 ' A' ' 18' ' ' VAL . 0.0 OUTLIER 72.92 123.89 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.537 1.148 . . . . 0.0 109.338 179.989 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 6.6 tttp -176.09 -38.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.145 . . . . 0.0 109.287 179.982 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.482 ' CG ' ' HG3' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -81.42 -25.06 36.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.434 1.084 . . . . 0.0 110.286 179.998 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.973 HG23 ' HG2' ' A' ' 11' ' ' ARG . 1.2 t -54.29 -54.21 23.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.433 1.083 . . . . 0.0 109.257 179.994 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.518 ' N ' HG12 ' A' ' 18' ' ' VAL . 7.5 m-85 -48.94 -21.87 0.74 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.973 179.991 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.45 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 19.0 t-20 -66.21 -60.21 3.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.295 -179.972 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -49.82 -54.17 20.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 109.274 -179.949 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -52.59 -21.28 3.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 109.251 -179.967 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.01 56.14 3.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 110.338 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.943 ' O ' HD13 ' A' ' 25' ' ' ILE . 4.5 m-20 -142.99 -76.8 0.25 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 0.0 109.373 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.943 HD13 ' O ' ' A' ' 24' ' ' ASP . 3.3 mm -140.41 -61.46 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.258 179.965 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.919 HD13 ' SD ' ' A' ' 29' ' ' MET . 1.2 mp -159.59 50.75 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.133 . . . . 0.0 109.283 179.984 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.703 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 4.8 tt0 30.95 41.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 110.247 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.651 ' CG ' ' N ' ' A' ' 29' ' ' MET . 4.5 ttt180 -171.27 -85.47 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.102 . . . . 0.0 110.288 179.965 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.919 ' SD ' HD13 ' A' ' 26' ' ' ILE . 5.4 ptp -44.49 -13.57 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.514 1.134 . . . . 0.0 110.981 -179.988 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.703 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -70.52 -21.77 62.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.673 179.975 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.533 HD22 HE22 ' A' ' 33' ' ' GLN . 7.2 mt -93.65 -166.06 1.44 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.46 1.1 . . . . 0.0 109.271 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.468 ' CD ' ' HG3' ' A' ' 35' ' ' GLU . 0.0 OUTLIER -178.56 22.47 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.147 . . . . 0.0 110.315 -179.962 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.533 HE22 HD22 ' A' ' 31' ' ' LEU . 3.0 mp0 -74.81 -4.64 38.92 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.548 1.155 . . . . 0.0 110.261 -179.95 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.443 ' O ' ' O ' ' A' ' 35' ' ' GLU . 0.9 OUTLIER -95.45 8.23 43.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 110.995 -179.974 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.468 ' HG3' ' CD ' ' A' ' 32' ' ' ARG . 0.6 OUTLIER -55.3 -160.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 110.227 -179.98 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.848 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -39.87 -30.52 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.347 179.984 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.848 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.351 179.929 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.352 -0.24 . . . . 0.0 110.352 . . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.516 ' HB3' HD11 ' A' ' 5' ' ' ILE . 8.3 mm-40 -106.41 66.05 0.69 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.481 1.113 . . . . 0.0 110.288 -179.952 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.643 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -94.45 2.21 9.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.307 179.988 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.464 ' CB ' ' HB2' ' A' ' 8' ' ' GLN . 0.0 OUTLIER -100.16 11.98 38.07 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 109.329 -179.993 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.615 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 51.7 mt -72.51 -14.53 17.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 109.295 -179.974 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.615 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 21.1 m95 -133.6 -47.65 0.82 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.563 1.165 . . . . 0.0 108.014 179.962 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 13.0 m-85 -61.6 -12.09 14.25 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.443 1.089 . . . . 0.0 110.939 -179.949 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.464 ' HB2' ' CB ' ' A' ' 4' ' ' LYS . 0.1 OUTLIER -110.69 26.65 10.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 110.272 -179.985 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -114.75 98.73 7.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.566 1.166 . . . . 0.0 109.329 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.445 ' HD2' ' N ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -166.33 -35.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.227 -179.964 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.439 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 13.9 ttt85 -84.12 46.34 1.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.543 1.152 . . . . 0.0 110.308 -179.985 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -119.56 -1.47 10.65 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 0.0 111.019 179.957 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.455 ' C ' ' N ' ' A' ' 15' ' ' LYS . 0.4 OUTLIER -173.88 34.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.143 . . . . 0.0 109.292 -179.988 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.534 ' O ' ' CB ' ' A' ' 15' ' ' LYS . 0.6 OUTLIER 51.0 19.46 0.66 Allowed 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 107.971 -1.122 . . . . 0.0 107.971 -179.966 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.534 ' CB ' ' O ' ' A' ' 14' ' ' TRP . 7.6 mtpt 161.44 61.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 179.939 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.85 51.06 1.64 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.265 179.96 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.673 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER 171.35 -50.66 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.512 1.133 . . . . 0.0 110.359 179.973 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.723 ' O ' ' N ' ' A' ' 20' ' ' ASN . 9.8 p 30.25 84.03 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 179.925 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.509 ' C ' ' O ' ' A' ' 18' ' ' VAL . 58.7 m-85 27.33 31.96 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.452 1.095 . . . . 0.0 111.018 -179.947 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.723 ' N ' ' O ' ' A' ' 18' ' ' VAL . 16.5 t-20 -105.35 -54.34 2.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 109.246 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.475 ' OD1' ' N ' ' A' ' 22' ' ' ALA . 13.3 p30 -98.97 -24.9 14.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 -179.992 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.475 ' N ' ' OD1' ' A' ' 21' ' ' ASP . . . -76.36 -18.69 58.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.277 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.7 ttt-85 -94.66 44.76 1.11 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 110.325 179.977 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.642 ' O ' HD12 ' A' ' 25' ' ' ILE . 2.7 m-20 -118.58 -71.74 0.72 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.507 1.129 . . . . 0.0 109.255 -180.0 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.799 ' CG2' HD12 ' A' ' 26' ' ' ILE . 1.4 mp -157.98 -62.85 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 -179.99 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.852 HG22 ' O ' ' A' ' 26' ' ' ILE . 1.5 mp -154.27 38.35 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.464 1.103 . . . . 0.0 109.353 179.955 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.653 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 8.0 tt0 39.05 34.62 0.1 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.111 . . . . 0.0 110.267 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.748 ' O ' HD22 ' A' ' 31' ' ' LEU . 3.7 ttt180 -163.99 -86.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 110.252 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.666 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -44.0 -14.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.405 1.066 . . . . 0.0 111.001 -179.975 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.586 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 7.5 p-80 -70.87 -24.54 62.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.546 1.154 . . . . 0.0 109.578 -179.956 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.748 HD22 ' O ' ' A' ' 28' ' ' ARG . 1.7 pt? -57.26 -161.44 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.121 . . . . 0.0 109.237 -179.916 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.524 ' N ' ' HG ' ' A' ' 31' ' ' LEU . 5.2 tpp180 -179.37 17.19 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.263 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.573 HE22 HD11 ' A' ' 31' ' ' LEU . 3.8 pm0 -43.48 -20.65 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.477 1.11 . . . . 0.0 110.307 179.961 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.495 ' N ' ' C ' ' A' ' 32' ' ' ARG . 5.5 m-85 -61.74 -12.42 16.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.431 1.082 . . . . 0.0 111.014 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.531 ' C ' ' H ' ' A' ' 37' ' ' LEU . 3.2 tt0 -77.87 163.73 25.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 110.308 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 1.049 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 74.78 -39.74 0.42 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.25 179.949 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.685 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.7 mt . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.482 1.114 . . . . 0.0 109.332 179.97 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 59.4 mtt180 . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.339 -0.245 . . . . 0.0 110.339 . . . . . . . . . 0 0 . 1 . 023 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.446 ' NE2' ' OE1' ' A' ' 8' ' ' GLN . 9.8 mt-30 -132.32 43.33 3.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.697 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -102.48 6.43 10.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 179.976 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.2 mtpm? -138.4 21.22 2.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.171 . . . . 0.0 109.285 -179.963 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.524 ' HB ' ' CB ' ' A' ' 8' ' ' GLN . 4.0 mm -83.0 4.77 2.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.099 . . . . 0.0 109.317 -179.978 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.48 ' CD1' ' C ' ' A' ' 5' ' ' ILE . 0.2 OUTLIER 61.29 -80.43 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.136 . . . . 0.0 108.001 179.989 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.603 ' C ' HH21 ' A' ' 10' ' ' ARG . 3.3 m-85 -62.41 -11.22 14.53 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.53 1.144 . . . . 0.0 111.053 179.929 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.524 ' CB ' ' HB ' ' A' ' 5' ' ' ILE . 0.8 OUTLIER -123.41 22.9 9.16 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 110.283 -179.976 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 1.7 t30 -77.17 -12.38 59.94 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.603 HH21 ' C ' ' A' ' 7' ' ' PHE . 0.0 OUTLIER -155.24 -41.15 0.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 0.0 110.292 179.999 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.577 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 0.0 OUTLIER 37.86 28.68 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.417 1.073 . . . . 0.0 110.35 -179.994 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.492 ' N ' ' O ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -136.51 7.53 3.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.407 1.067 . . . . 0.0 110.981 -179.956 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.412 ' C ' ' N ' ' A' ' 15' ' ' LYS . 1.5 tppm? -164.51 34.45 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.144 . . . . 0.0 109.289 179.976 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.514 ' CD1' ' HG2' ' A' ' 15' ' ' LYS . 41.1 p90 -54.87 -18.91 5.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 0.0 108.03 179.943 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.538 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 7.7 mmtt -105.86 -77.82 0.58 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.503 1.127 . . . . 0.0 109.315 179.968 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.538 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 3.5 tttp 90.59 -9.8 0.31 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.146 . . . . 0.0 109.218 179.942 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.52 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -75.99 -28.88 58.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 110.317 179.983 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.702 ' O ' ' HB3' ' A' ' 22' ' ' ALA . 0.3 OUTLIER -54.05 -73.29 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.346 179.984 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.687 ' H ' HG23 ' A' ' 18' ' ' VAL . 31.6 m-85 -49.61 -18.52 0.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.13 . . . . 0.0 110.966 179.962 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.52 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 14.1 t-20 -57.99 -64.94 0.74 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.349 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.426 ' C ' ' N ' ' A' ' 23' ' ' ARG . 1.5 m-20 -114.46 -38.75 3.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.439 1.087 . . . . 0.0 109.276 179.99 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.748 ' HB2' ' OE1' ' A' ' 27' ' ' GLN . . . -43.22 -27.65 0.25 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.553 1.158 . . . . 0.0 109.264 -179.894 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.496 ' CG ' ' HA ' ' A' ' 19' ' ' PHE . 10.6 mmt85 -88.95 38.62 0.89 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.517 1.135 . . . . 0.0 110.274 -179.966 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.832 ' O ' HD13 ' A' ' 25' ' ' ILE . 1.3 m-20 -104.58 -76.24 0.6 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 -179.976 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.968 ' O ' HD13 ' A' ' 26' ' ' ILE . 14.5 mm -147.61 -58.4 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.334 179.936 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.968 HD13 ' O ' ' A' ' 25' ' ' ILE . 12.3 mm -135.19 23.74 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 109.273 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.748 ' OE1' ' HB2' ' A' ' 22' ' ' ALA . 6.0 tt0 55.95 17.51 2.61 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.522 1.139 . . . . 0.0 110.314 -179.972 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.646 ' CG ' ' N ' ' A' ' 29' ' ' MET . 1.6 ttt180 -177.72 -75.0 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 0.0 110.25 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.646 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.3 OUTLIER -44.48 -12.42 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.494 1.121 . . . . 0.0 111.013 179.962 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.621 ' CD2' ' CG ' ' A' ' 24' ' ' ASP . 18.9 p-80 -68.04 -29.32 68.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 109.507 -179.931 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.496 ' HG ' ' N ' ' A' ' 32' ' ' ARG . 5.4 tp -96.57 -90.58 0.25 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.15 . . . . 0.0 109.357 179.967 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.721 ' C ' ' H ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER 179.42 -29.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 110.244 179.998 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.761 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER 53.88 -2.88 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.549 1.155 . . . . 0.0 110.339 -179.929 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.721 ' H ' ' C ' ' A' ' 32' ' ' ARG . 8.2 p90 9.35 66.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.155 . . . . 0.0 110.972 179.96 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.508 ' N ' ' O ' ' A' ' 33' ' ' GLN . 1.7 tt0 -58.42 -159.81 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.482 1.114 . . . . 0.0 110.309 179.951 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.438 ' C ' ' O ' ' A' ' 35' ' ' GLU . 0.7 OUTLIER -36.75 -33.81 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.315 179.961 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.456 ' N ' ' O ' ' A' ' 35' ' ' GLU . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.304 -179.977 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 6.4 pt20 -134.33 66.32 1.54 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 0.0 110.291 179.97 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.559 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.2 OUTLIER -83.74 -6.98 10.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.267 -179.996 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.644 ' O ' ' C ' ' A' ' 5' ' ' ILE . 0.1 OUTLIER 66.87 18.03 10.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.428 1.08 . . . . 0.0 109.26 179.998 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.816 HG22 ' O ' ' A' ' 5' ' ' ILE . 1.3 mm 18.09 58.1 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.485 1.116 . . . . 0.0 109.3 179.967 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.519 ' N ' ' O ' ' A' ' 4' ' ' LYS . 0.0 OUTLIER 41.73 -89.99 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.518 1.136 . . . . 0.0 107.976 -179.98 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.639 ' N ' ' O ' ' A' ' 5' ' ' ILE . 10.0 m-85 -43.39 -25.87 0.17 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 111.053 -179.953 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.403 ' N ' ' C ' ' A' ' 6' ' ' TRP . 0.6 OUTLIER -92.16 34.76 1.01 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.501 1.126 . . . . 0.0 110.334 179.956 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.45 ' N ' ' O ' ' A' ' 6' ' ' TRP . 23.3 t-20 -126.49 94.27 4.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.142 . . . . 0.0 109.283 -179.952 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.456 ' HD2' ' N ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -169.04 -36.66 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 110.301 -179.979 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.491 ' O ' ' CE3' ' A' ' 14' ' ' TRP . 6.0 ttp180 -64.84 -17.86 64.62 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.507 1.129 . . . . 0.0 110.222 -179.947 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.442 ' HA ' ' CZ3' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -84.45 11.76 8.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 110.979 -179.98 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.434 ' C ' ' N ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -125.94 4.75 7.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.31 179.986 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.491 ' CE3' ' O ' ' A' ' 11' ' ' ARG . 0.5 OUTLIER 54.75 16.87 1.54 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.563 1.164 . . . . 0.0 107.956 179.945 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.434 ' N ' ' C ' ' A' ' 13' ' ' LYS . 0.8 OUTLIER 40.53 31.02 0.1 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.327 -179.989 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.435 ' N ' ' C ' ' A' ' 14' ' ' TRP . 2.4 tptm -136.89 13.8 3.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.563 1.164 . . . . 0.0 109.3 179.984 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.535 ' O ' ' N ' ' A' ' 19' ' ' PHE . 6.1 mmt180 -115.44 -10.55 11.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.097 . . . . 0.0 110.27 179.932 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.652 ' O ' HG13 ' A' ' 18' ' ' VAL . 11.3 p -35.03 94.2 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 O-C-N 124.512 1.133 . . . . 0.0 109.233 -179.976 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.535 ' N ' ' O ' ' A' ' 17' ' ' ARG . 52.1 m-85 33.84 27.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 110.989 179.989 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.615 ' N ' ' O ' ' A' ' 18' ' ' VAL . 11.7 t-20 -100.11 -55.42 2.63 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 179.998 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -59.69 -38.18 80.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.135 . . . . 0.0 109.332 -179.995 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -61.49 -19.52 62.16 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.556 1.16 . . . . 0.0 109.344 179.946 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 23.7 mtt180 -92.73 53.79 2.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.563 1.164 . . . . 0.0 110.257 -179.98 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.529 ' HB3' ' CB ' ' A' ' 30' ' ' HIS . 2.7 m-20 -137.76 -74.8 0.4 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 109.333 179.962 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.796 ' O ' HD13 ' A' ' 26' ' ' ILE . 0.7 OUTLIER -150.31 -63.94 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 179.968 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.796 HD13 ' O ' ' A' ' 25' ' ' ILE . 48.6 mm -149.83 40.81 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.332 179.986 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.722 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 3.6 tt0 37.92 39.25 0.22 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 110.306 -179.999 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.681 ' CG ' ' N ' ' A' ' 29' ' ' MET . 1.3 ttt85 -171.81 -88.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.432 1.083 . . . . 0.0 110.28 -179.987 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.704 ' CG ' ' HB ' ' A' ' 26' ' ' ILE . 1.7 ptp -40.24 -16.71 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.526 1.142 . . . . 0.0 111.009 179.988 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.722 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.3 OUTLIER -65.84 -25.52 67.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.141 . . . . 0.0 109.577 -179.984 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.563 HD12 HE21 ' A' ' 33' ' ' GLN . 1.5 pt? -60.61 -170.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.112 . . . . 0.0 109.238 -179.938 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.579 ' HD3' ' CE2' ' A' ' 34' ' ' TYR . 0.0 OUTLIER 174.34 20.83 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.321 -179.959 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.563 HE21 HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -51.3 -15.36 0.37 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 110.319 179.994 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.579 ' CE2' ' HD3' ' A' ' 32' ' ' ARG . 0.9 OUTLIER -79.64 2.07 23.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.959 -179.975 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.471 ' O ' ' N ' ' A' ' 37' ' ' LEU . 0.2 OUTLIER -57.2 -155.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.15 . . . . 0.0 110.285 -179.993 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.453 ' C ' ' O ' ' A' ' 35' ' ' GLU . 1.1 pp -36.37 -33.59 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.286 -179.941 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.471 ' N ' ' O ' ' A' ' 35' ' ' GLU . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.148 . . . . 0.0 109.299 179.985 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.518 ' O ' HD12 ' A' ' 3' ' ' ILE . 8.3 mtt180 . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 110.311 -0.255 . . . . 0.0 110.311 . . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 5.1 mm100 -82.42 47.24 1.13 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.44 1.088 . . . . 0.0 110.376 179.935 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.561 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -86.17 0.4 6.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.494 1.121 . . . . 0.0 109.284 -179.966 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.543 ' HA ' ' CE2' ' A' ' 6' ' ' TRP . 2.2 mptp? -86.72 1.27 52.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.257 -179.977 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.493 HG22 ' CB ' ' A' ' 8' ' ' GLN . 2.0 mm -97.95 53.08 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.11 . . . . 0.0 109.351 179.992 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.543 ' CE2' ' HA ' ' A' ' 4' ' ' LYS . 0.6 OUTLIER -64.53 -35.35 80.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 108.021 -179.963 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -67.99 -6.84 24.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 110.975 179.955 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.493 ' CB ' HG22 ' A' ' 5' ' ' ILE . 0.8 OUTLIER -145.43 22.65 1.49 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.564 1.165 . . . . 0.0 110.259 179.993 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.601 ' N ' ' OD1' ' A' ' 9' ' ' ASN . 0.3 OUTLIER -45.92 -94.53 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.428 1.08 . . . . 0.0 109.252 -179.959 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.467 ' HD3' ' CD ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -148.0 11.56 0.94 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.444 1.09 . . . . 0.0 110.353 -179.973 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.672 ' HD2' HG11 ' A' ' 18' ' ' VAL . 0.0 OUTLIER -116.23 -28.12 6.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.544 1.152 . . . . 0.0 110.306 179.966 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.472 ' CB ' ' HA ' ' A' ' 8' ' ' GLN . 11.6 tpt -47.96 -18.96 0.21 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 111.01 -179.957 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.62 ' C ' ' CG ' ' A' ' 14' ' ' TRP . 3.0 mmpt? -69.37 -88.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.123 . . . . 0.0 109.257 179.99 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.62 ' CG ' ' C ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER 176.76 8.62 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 107.936 -1.135 . . . . 0.0 107.936 -179.998 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.519 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 0.1 OUTLIER -125.28 -144.21 0.31 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.476 1.11 . . . . 0.0 109.325 179.975 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.519 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER 88.95 -13.78 0.37 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.562 1.164 . . . . 0.0 109.278 179.991 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 2.4 mtt180 77.41 23.52 0.86 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.436 1.085 . . . . 0.0 110.331 -179.957 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.672 HG11 ' HD2' ' A' ' 11' ' ' ARG . 2.9 t -74.81 -55.95 10.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.427 1.08 . . . . 0.0 109.283 -179.979 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.458 ' CD1' ' N ' ' A' ' 19' ' ' PHE . 3.9 m-30 -52.59 -19.33 2.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.155 . . . . 0.0 111.012 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 12.5 t-20 -75.23 -56.68 4.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.461 1.101 . . . . 0.0 109.282 -179.986 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -58.86 -33.9 71.0 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.551 1.157 . . . . 0.0 109.331 179.942 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.32 -16.09 20.03 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.463 1.102 . . . . 0.0 109.339 179.949 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.32 46.24 1.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.434 1.084 . . . . 0.0 110.303 -179.957 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.904 ' C ' HD12 ' A' ' 25' ' ' ILE . 7.1 m-20 -130.93 -80.68 0.53 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 0.0 109.283 -179.97 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 1.018 HG22 HG12 ' A' ' 26' ' ' ILE . 4.6 mp -156.61 -58.52 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.358 -179.954 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 1.018 HG12 HG22 ' A' ' 25' ' ' ILE . 15.4 mm -137.0 33.37 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 109.364 179.919 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.578 ' HA ' ' HE2' ' A' ' 30' ' ' HIS . 2.5 tt0 40.42 26.38 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 110.324 -179.959 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.621 ' CG ' ' N ' ' A' ' 29' ' ' MET . 3.6 ttt180 -176.48 -77.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 110.334 -179.975 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.667 ' HG3' ' HB ' ' A' ' 26' ' ' ILE . 0.4 OUTLIER -44.04 -13.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.12 . . . . 0.0 111.035 179.999 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.636 ' HB3' ' HB ' ' A' ' 25' ' ' ILE . 1.8 p80 -67.53 -30.75 70.49 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.474 1.109 . . . . 0.0 109.548 -179.931 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.507 HD13 ' NE2' ' A' ' 33' ' ' GLN . 1.7 mt -76.67 -162.5 0.26 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -179.974 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.61 20.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.413 1.071 . . . . 0.0 110.363 179.969 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.507 ' NE2' HD13 ' A' ' 31' ' ' LEU . 3.0 pm0 -57.8 -12.83 3.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.581 1.175 . . . . 0.0 110.294 -179.968 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.597 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.8 p90 -89.04 31.2 0.88 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.11 . . . . 0.0 111.007 179.964 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.466 ' HB3' HD13 ' A' ' 36' ' ' LEU . 1.7 tt0 -57.74 -158.97 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.142 . . . . 0.0 110.271 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.81 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -42.81 -26.93 0.15 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.504 1.127 . . . . 0.0 109.335 179.994 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.81 ' N ' HD22 ' A' ' 36' ' ' LEU . 2.1 mt . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.57 1.169 . . . . 0.0 109.341 179.924 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.532 ' HB3' HD11 ' A' ' 3' ' ' ILE . 78.5 mtt180 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.28 -0.267 . . . . 0.0 110.28 . . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.675 ' C ' HD13 ' A' ' 3' ' ' ILE . 70.7 mt-30 -99.85 41.15 1.18 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.095 . . . . 0.0 110.299 179.987 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.992 ' N ' HD13 ' A' ' 3' ' ' ILE . 0.4 OUTLIER -83.18 7.09 1.55 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.451 1.094 . . . . 0.0 109.297 179.992 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 31.6 mttm -73.4 -6.08 43.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.266 -179.938 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.499 ' O ' ' C ' ' A' ' 6' ' ' TRP . 3.5 mt -111.77 77.04 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 0.0 109.324 -179.973 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.51 ' CZ3' ' O ' ' A' ' 3' ' ' ILE . 3.4 m95 -35.01 -73.14 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 -179.987 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.43 ' C ' ' O ' ' A' ' 6' ' ' TRP . 92.5 m-85 -35.54 -42.88 0.24 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.584 1.177 . . . . 0.0 111.043 179.994 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.482 ' N ' ' O ' ' A' ' 5' ' ' ILE . 1.5 tt0 -83.8 49.0 1.53 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.524 1.14 . . . . 0.0 110.342 179.952 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 22.9 t-20 -123.29 -52.9 1.83 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.568 1.168 . . . . 0.0 109.23 -179.946 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.593 ' O ' ' CZ3' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -124.15 -24.75 4.28 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.422 1.076 . . . . 0.0 110.314 -179.989 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.446 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 2.1 ttt-85 -65.95 -9.85 33.67 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.415 1.072 . . . . 0.0 110.332 179.996 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 6.0 ttt -86.46 15.87 5.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.993 179.973 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.11 -53.24 3.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 109.257 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.593 ' CZ3' ' O ' ' A' ' 10' ' ' ARG . 10.7 p90 -96.96 46.98 1.04 Allowed 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.964 -1.125 . . . . 0.0 107.964 -179.924 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.491 ' CG ' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -155.26 70.16 0.73 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.431 1.082 . . . . 0.0 109.305 179.995 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -177.69 36.85 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.572 1.17 . . . . 0.0 109.254 179.954 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.559 ' HD2' HG23 ' A' ' 18' ' ' VAL . 0.0 OUTLIER -172.28 -39.55 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.52 1.137 . . . . 0.0 110.339 179.944 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.729 HG13 ' OE1' ' A' ' 27' ' ' GLN . 73.4 t -56.57 -68.2 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.435 1.084 . . . . 0.0 109.296 179.979 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.803 ' HA ' ' HB3' ' A' ' 22' ' ' ALA . 38.1 m-85 -47.61 -20.16 0.24 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 110.989 -179.949 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.491 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 13.6 t-20 -60.62 -55.05 37.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.546 1.154 . . . . 0.0 109.275 179.967 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.586 ' O ' ' CE1' ' A' ' 30' ' ' HIS . 1.1 p30 -89.54 -29.28 19.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 109.282 -179.946 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.803 ' HB3' ' HA ' ' A' ' 19' ' ' PHE . . . -54.05 -21.2 7.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.28 -179.965 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.434 ' CG ' ' O ' ' A' ' 20' ' ' ASN . 0.8 OUTLIER -92.55 52.81 1.95 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.16 . . . . 0.0 110.286 179.979 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.847 ' O ' HD13 ' A' ' 25' ' ' ILE . 1.3 m-20 -136.19 -75.54 0.43 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.544 1.153 . . . . 0.0 109.236 179.946 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.915 ' O ' HD13 ' A' ' 26' ' ' ILE . 4.8 mm -143.8 -66.51 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.287 -179.954 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.915 HD13 ' O ' ' A' ' 25' ' ' ILE . 20.5 mm -149.76 57.49 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.138 . . . . 0.0 109.258 -179.942 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.78 ' HA ' ' CE1' ' A' ' 30' ' ' HIS . 5.4 tt0 25.08 49.81 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 110.299 -179.964 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.768 ' O ' ' N ' ' A' ' 30' ' ' HIS . 3.7 ttt180 -177.56 -79.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.674 ' HE2' HG21 ' A' ' 25' ' ' ILE . 0.0 OUTLIER -30.3 -25.45 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.943 -179.965 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.78 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -58.96 -35.95 74.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 109.601 -179.981 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.751 HD23 ' NE2' ' A' ' 33' ' ' GLN . 0.2 OUTLIER -77.5 -169.52 1.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 179.948 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.626 ' HD2' ' N ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER 177.55 24.77 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.538 1.149 . . . . 0.0 110.311 179.996 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.751 ' NE2' HD23 ' A' ' 31' ' ' LEU . 3.5 mp0 -73.42 -6.89 49.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.338 179.952 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.711 ' HB2' HD12 ' A' ' 37' ' ' LEU . 6.9 p90 -85.46 14.16 5.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.975 179.931 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 3.9 tt0 -69.68 -16.17 63.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 -179.968 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.79 ' C ' HD22 ' A' ' 36' ' ' LEU . 0.0 OUTLIER -111.18 -18.11 13.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.549 1.156 . . . . 0.0 109.277 -179.965 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.711 HD12 ' HB2' ' A' ' 34' ' ' TYR . 1.6 mt . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.527 1.142 . . . . 0.0 109.341 -179.984 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.4 ptp180 . . . . . 0 N--CA 1.452 -0.367 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 0 0 . 1 . 027 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 24.5 mt-30 59.92 59.47 2.44 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.432 1.083 . . . . 0.0 110.262 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.638 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -96.21 4.44 9.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.41 1.069 . . . . 0.0 109.355 179.931 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.469 ' CA ' ' HB2' ' A' ' 8' ' ' GLN . 0.2 OUTLIER -93.72 8.05 42.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.248 -179.962 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.604 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 13.0 mt -76.23 -18.63 15.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.148 . . . . 0.0 109.256 -179.948 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.604 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 23.6 m95 -135.62 -48.36 0.69 Allowed 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.004 -1.11 . . . . 0.0 108.004 -179.957 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 9.6 t80 -60.71 -12.9 11.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.115 . . . . 0.0 111.019 179.972 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.469 ' HB2' ' CA ' ' A' ' 4' ' ' LYS . 4.9 tt0 -104.6 24.68 11.33 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.503 1.127 . . . . 0.0 110.345 -179.983 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -137.33 99.15 3.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.589 1.181 . . . . 0.0 109.303 179.958 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.474 ' CZ ' ' HB2' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 176.01 -34.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.419 1.074 . . . . 0.0 110.259 -179.972 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.506 ' HG3' ' CD1' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -55.41 -18.17 6.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 110.29 -179.959 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -74.37 0.72 13.56 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.496 1.123 . . . . 0.0 110.999 -179.961 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 11.6 tttp -178.59 67.85 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.14 . . . . 0.0 109.356 179.986 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.582 ' O ' HG22 ' A' ' 18' ' ' VAL . 0.0 OUTLIER -80.58 55.25 2.27 Favored 'General case' 0 C--N 1.326 -0.446 0 N-CA-C 108.012 -1.107 . . . . 0.0 108.012 -179.941 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.817 ' O ' HG23 ' A' ' 18' ' ' VAL . 0.0 OUTLIER 66.9 125.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.555 1.159 . . . . 0.0 109.307 -179.984 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 3.7 ptpp? -81.72 3.89 23.95 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 109.348 179.979 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.67 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 5.8 ptt180 -111.51 -40.82 4.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.547 1.155 . . . . 0.0 110.288 -179.962 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.817 HG23 ' O ' ' A' ' 15' ' ' LYS . 61.3 t 32.73 81.53 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.47 1.106 . . . . 0.0 109.308 -179.982 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.479 ' C ' ' O ' ' A' ' 18' ' ' VAL . 19.8 m-85 30.73 29.31 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.456 1.097 . . . . 0.0 111.028 179.977 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.674 ' N ' ' O ' ' A' ' 18' ' ' VAL . 13.5 t-20 -107.17 -54.95 2.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.238 -179.973 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.566 ' O ' ' CE1' ' A' ' 30' ' ' HIS . 1.1 m-20 -81.33 -58.74 2.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.361 -179.995 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.06 -19.61 7.56 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 179.949 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.3 ttt85 -92.39 52.81 1.98 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.514 1.134 . . . . 0.0 110.253 -179.985 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.887 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.9 OUTLIER -134.72 -73.67 0.47 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.564 1.165 . . . . 0.0 109.319 179.956 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.887 HD13 ' O ' ' A' ' 24' ' ' ASP . 3.6 mm -143.08 -61.42 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 -179.981 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.853 HG22 ' O ' ' A' ' 26' ' ' ILE . 1.5 mp -161.58 60.02 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.809 ' HA ' ' CE1' ' A' ' 30' ' ' HIS . 8.6 tt0 26.31 49.63 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.155 . . . . 0.0 110.316 -179.969 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.692 ' O ' ' N ' ' A' ' 30' ' ' HIS . 3.3 ttt180 -178.25 -73.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 110.337 -179.982 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.825 ' SD ' HD13 ' A' ' 26' ' ' ILE . 0.3 OUTLIER -35.78 -20.98 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.554 1.158 . . . . 0.0 110.942 -179.94 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.809 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -64.55 -32.51 74.18 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.126 . . . . 0.0 109.693 179.931 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.86 HD13 ' C ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -53.84 -171.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 0.0 109.336 179.93 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.734 ' N ' HD22 ' A' ' 31' ' ' LEU . 0.0 OUTLIER 176.68 23.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 1.152 . . . . 0.0 110.269 179.997 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.655 ' H ' HD22 ' A' ' 31' ' ' LEU . 3.4 mp0 -68.51 -7.91 36.52 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.151 . . . . 0.0 110.291 179.988 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.421 ' O ' ' O ' ' A' ' 35' ' ' GLU . 8.2 m-85 -73.54 0.15 13.4 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 111.013 -179.983 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.471 ' O ' ' N ' ' A' ' 37' ' ' LEU . 2.4 tt0 -57.85 -155.18 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 110.293 -179.972 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.449 ' O ' ' C ' ' A' ' 37' ' ' LEU . 1.1 pp -36.1 -33.88 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 179.975 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.471 ' N ' ' O ' ' A' ' 35' ' ' GLU . 1.3 mt . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.513 1.133 . . . . 0.0 109.39 179.978 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.35 0 N-CA-C 110.334 -0.247 . . . . 0.0 110.334 . . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.502 ' O ' ' CG ' ' A' ' 8' ' ' GLN . 1.1 mt-30 -136.84 66.4 1.47 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 110.285 -179.926 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.654 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -96.39 5.85 8.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.333 179.995 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -109.78 20.64 17.83 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.459 1.099 . . . . 0.0 109.328 -179.982 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.487 ' O ' ' N ' ' A' ' 7' ' ' PHE . 3.0 mm -90.26 27.09 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 109.327 -179.952 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.457 ' CD1' ' C ' ' A' ' 5' ' ' ILE . 0.7 OUTLIER 64.4 -77.13 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 108.046 -179.923 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.487 ' N ' ' O ' ' A' ' 5' ' ' ILE . 3.6 t80 -61.11 -11.59 9.26 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 111.023 179.92 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.596 ' O ' HG22 ' A' ' 3' ' ' ILE . 1.7 tt0 -105.59 13.2 30.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 110.266 -179.951 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.458 ' C ' ' HG3' ' A' ' 10' ' ' ARG . 0.5 OUTLIER -98.32 94.25 6.65 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.586 1.179 . . . . 0.0 109.263 179.997 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.458 ' HG3' ' C ' ' A' ' 9' ' ' ASN . 0.0 OUTLIER -151.98 -62.42 0.17 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.451 1.094 . . . . 0.0 110.297 179.915 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 12.7 ttt180 69.52 -55.26 0.58 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.127 . . . . 0.0 110.3 -179.975 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.435 ' N ' ' O ' ' A' ' 10' ' ' ARG . 1.7 mtt -72.72 6.69 2.34 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 111.02 179.983 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.5 tttp -161.92 29.32 0.12 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 109.264 -179.931 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.84 ' HE1' HH21 ' A' ' 17' ' ' ARG . 0.0 OUTLIER -86.6 50.85 2.08 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.547 1.154 . . . . 0.0 107.997 179.988 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.438 ' HG2' ' CZ3' ' A' ' 14' ' ' TRP . 3.4 mttp -92.93 34.85 1.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.558 1.161 . . . . 0.0 109.341 179.941 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 2.5 mttt -112.48 -14.44 13.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 109.296 179.94 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.84 HH21 ' HE1' ' A' ' 14' ' ' TRP . 0.1 OUTLIER -110.39 -16.5 13.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.451 1.094 . . . . 0.0 110.331 179.964 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.523 HG23 ' N ' ' A' ' 19' ' ' PHE . 30.7 m -54.77 -54.61 21.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 -179.985 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.523 ' N ' HG23 ' A' ' 18' ' ' VAL . 10.9 m-85 -50.06 -21.01 1.1 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.439 1.087 . . . . 0.0 110.99 179.991 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.46 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 19.4 t-20 -65.95 -60.84 2.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 20.3 m-20 -54.26 -42.83 70.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 179.954 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.55 -18.11 38.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.59 1.182 . . . . 0.0 109.311 -179.981 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.38 52.45 1.93 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 110.325 179.975 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.694 ' HB2' ' CE1' ' A' ' 30' ' ' HIS . 0.5 OUTLIER -139.65 -77.53 0.33 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.474 1.109 . . . . 0.0 109.272 -179.999 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.901 HG22 HG12 ' A' ' 26' ' ' ILE . 3.5 mp -147.75 -64.85 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.351 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.901 HG12 HG22 ' A' ' 25' ' ' ILE . 23.4 mm -148.45 48.32 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.278 -179.979 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.669 ' N ' ' CE1' ' A' ' 30' ' ' HIS . 4.2 tt0 23.1 49.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.12 . . . . 0.0 110.309 179.988 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.889 ' O ' ' N ' ' A' ' 30' ' ' HIS . 5.9 ttt180 -173.69 -87.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 110.265 -179.986 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.623 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -22.3 -30.31 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.479 1.112 . . . . 0.0 111.04 -179.972 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.889 ' N ' ' O ' ' A' ' 28' ' ' ARG . 1.8 m170 -53.2 -36.92 61.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.584 -179.997 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.617 ' N ' ' O ' ' A' ' 28' ' ' ARG . 2.0 mt -75.68 -164.19 0.33 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 179.956 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.694 ' C ' ' H ' ' A' ' 34' ' ' TYR . 10.4 tpp180 -177.43 -27.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 110.278 179.939 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER 55.77 -4.47 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.484 1.115 . . . . 0.0 110.329 -179.958 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.694 ' H ' ' C ' ' A' ' 32' ' ' ARG . 2.6 m-30 -62.82 -11.46 18.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 110.973 -179.966 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.522 ' C ' ' H ' ' A' ' 37' ' ' LEU . 0.7 OUTLIER -75.17 163.85 27.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.415 1.072 . . . . 0.0 110.258 -179.981 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 1.046 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 74.83 -39.66 0.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 109.306 179.963 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.674 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.7 mt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.321 -179.992 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.459 ' C ' ' CG ' ' A' ' 2' ' ' GLN . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.371 -0.233 . . . . 0.0 110.371 . . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.729 ' C ' HD13 ' A' ' 3' ' ' ILE . 2.3 mt-30 80.24 60.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.543 1.152 . . . . 0.0 110.298 -179.972 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.941 ' N ' HD13 ' A' ' 3' ' ' ILE . 0.6 OUTLIER -87.37 29.05 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.439 1.087 . . . . 0.0 109.33 179.982 . . . . . . . . 3 3 . 1 . 029 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.617 ' O ' ' C ' ' A' ' 5' ' ' ILE . 13.4 tttt -79.43 10.4 3.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.301 179.981 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.761 HG22 ' O ' ' A' ' 5' ' ' ILE . 1.1 mm 21.35 69.99 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.543 1.152 . . . . 0.0 109.322 -179.998 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.537 ' CD1' ' HB3' ' A' ' 4' ' ' LYS . 0.0 OUTLIER -71.67 -36.52 70.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 108.048 179.997 . . . . . . . . 3 3 . 1 . 029 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -85.78 37.99 0.73 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 110.986 179.989 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.511 ' HB2' HG23 ' A' ' 5' ' ' ILE . 0.1 OUTLIER 175.71 37.61 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.596 1.185 . . . . 0.0 110.321 179.975 . . . . . . . . 3 3 . 1 . 029 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.455 ' ND2' ' O ' ' A' ' 5' ' ' ILE . 0.4 OUTLIER -112.3 80.7 1.37 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.56 1.162 . . . . 0.0 109.268 -179.915 . . . . . . . . 3 3 . 1 . 029 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 1.014 ' NH1' HG21 ' A' ' 18' ' ' VAL . 0.0 OUTLIER -136.78 -55.97 0.73 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 110.33 -179.946 . . . . . . . . 3 3 . 1 . 029 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.668 ' N ' ' HG3' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -54.41 -15.77 1.87 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 110.313 -179.954 . . . . . . . . 3 3 . 1 . 029 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 40.8 mtp -63.85 -9.01 12.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 111.031 179.945 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.9 tttp 175.3 81.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 0.0 109.242 179.999 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.628 ' CD2' ' CE2' ' A' ' 19' ' ' PHE . 34.0 p90 -85.96 12.42 9.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 107.997 179.981 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.569 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 42.4 pttt -37.93 99.92 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.1 . . . . 0.0 109.268 -179.973 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.575 ' O ' ' CB ' ' A' ' 17' ' ' ARG . 4.3 mttt 157.67 -18.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.281 179.962 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.575 ' CB ' ' O ' ' A' ' 16' ' ' LYS . 4.0 mmt180 90.43 35.91 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 110.375 -179.925 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 1.014 HG21 ' NH1' ' A' ' 10' ' ' ARG . 42.8 t -54.23 -63.54 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.541 1.151 . . . . 0.0 109.269 -179.943 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.628 ' CE2' ' CD2' ' A' ' 14' ' ' TRP . 3.3 m-30 -51.77 -19.44 1.66 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.092 . . . . 0.0 110.964 -179.945 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 14.8 t-20 -74.73 -56.97 4.23 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.115 . . . . 0.0 109.274 -179.972 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -58.12 -42.85 86.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 109.255 -179.943 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -62.1 -19.59 63.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.256 -179.968 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.4 mmt85 -91.55 52.48 2.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 110.335 -179.969 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.928 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.7 OUTLIER -136.12 -76.56 0.43 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.505 1.128 . . . . 0.0 109.348 179.985 . . . . . . . . 3 3 . 1 . 029 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.928 HD13 ' O ' ' A' ' 24' ' ' ASP . 2.9 mm -141.85 -61.95 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.413 1.07 . . . . 0.0 109.276 -179.983 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.911 HD13 ' SD ' ' A' ' 29' ' ' MET . 1.2 mp -159.8 50.49 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.303 -179.984 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.719 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 3.7 tt0 31.22 41.33 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.495 1.122 . . . . 0.0 110.366 -179.996 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.675 ' CG ' ' N ' ' A' ' 29' ' ' MET . 3.1 ttt180 -171.35 -85.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 110.339 -179.943 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.911 ' SD ' HD13 ' A' ' 26' ' ' ILE . 5.7 ptp -44.39 -13.87 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 110.996 179.999 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.719 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -70.14 -21.61 63.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 0.0 109.56 -179.961 . . . . . . . . 3 3 . 1 . 029 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.824 HD12 ' H ' ' A' ' 33' ' ' GLN . 0.2 OUTLIER -59.16 -161.16 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.587 1.18 . . . . 0.0 109.236 179.979 . . . . . . . . 3 3 . 1 . 029 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.445 ' N ' ' HG ' ' A' ' 31' ' ' LEU . 0.1 OUTLIER 175.79 24.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 110.315 179.976 . . . . . . . . 3 3 . 1 . 029 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.824 ' H ' HD12 ' A' ' 31' ' ' LEU . 3.2 mp0 -73.51 -7.17 50.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.32 179.984 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.511 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.3 p90 -89.33 26.45 1.66 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 110.977 179.996 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.691 ' OE1' HD23 ' A' ' 36' ' ' LEU . 1.6 tt0 -56.67 -162.63 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 110.257 179.968 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.691 HD23 ' OE1' ' A' ' 35' ' ' GLU . 0.7 OUTLIER -37.44 -33.57 0.07 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 109.332 -179.945 . . . . . . . . 3 3 . 1 . 029 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.436 ' N ' ' O ' ' A' ' 35' ' ' GLU . 4.5 pp . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.589 1.181 . . . . 0.0 109.306 179.979 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.881 ' HD2' HD11 ' A' ' 31' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.337 -0.246 . . . . 0.0 110.337 . . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 80.5 mt-30 65.37 47.57 2.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.149 . . . . 0.0 110.332 -180.0 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.558 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.2 OUTLIER -85.18 -10.06 11.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.494 1.121 . . . . 0.0 109.31 -179.979 . . . . . . . . 3 3 . 1 . 030 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.443 ' CB ' ' O ' ' A' ' 3' ' ' ILE . 0.0 OUTLIER 83.14 -4.37 1.25 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 0.0 109.35 179.981 . . . . . . . . 3 3 . 1 . 030 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.607 ' O ' ' CD1' ' A' ' 6' ' ' TRP . 2.5 mt -115.68 -41.24 3.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.559 1.162 . . . . 0.0 109.284 -179.984 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.607 ' CD1' ' O ' ' A' ' 5' ' ' ILE . 0.0 OUTLIER 46.11 -93.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 179.967 . . . . . . . . 3 3 . 1 . 030 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.655 ' CE1' ' NZ ' ' A' ' 15' ' ' LYS . 2.7 t80 -38.36 -53.59 1.5 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.492 1.12 . . . . 0.0 111.004 179.962 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.55 ' CB ' HG22 ' A' ' 5' ' ' ILE . 2.2 mt-30 -99.17 27.26 5.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.533 1.146 . . . . 0.0 110.341 179.955 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.637 ' ND2' ' CD ' ' A' ' 10' ' ' ARG . 36.6 t30 -38.94 -33.35 0.11 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.579 1.174 . . . . 0.0 109.332 179.962 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.637 ' CD ' ' ND2' ' A' ' 9' ' ' ASN . 0.0 OUTLIER -179.26 -33.17 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.438 1.086 . . . . 0.0 110.324 179.99 . . . . . . . . 3 3 . 1 . 030 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.59 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 9.1 tpt180 67.16 -53.31 0.47 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 110.348 -179.94 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.489 ' N ' ' O ' ' A' ' 10' ' ' ARG . 8.4 ttt -42.18 -20.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 110.993 -179.949 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.648 ' C ' ' CG ' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -74.41 -84.99 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 109.308 179.981 . . . . . . . . 3 3 . 1 . 030 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.857 ' CZ2' HG12 ' A' ' 18' ' ' VAL . 0.0 OUTLIER 176.43 -3.57 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.129 . . . . 0.0 107.98 179.963 . . . . . . . . 3 3 . 1 . 030 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.655 ' NZ ' ' CE1' ' A' ' 7' ' ' PHE . 0.8 OUTLIER 46.7 91.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 0.0 109.327 179.953 . . . . . . . . 3 3 . 1 . 030 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.527 ' O ' ' CB ' ' A' ' 17' ' ' ARG . 1.0 OUTLIER 173.05 -29.72 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.456 1.098 . . . . 0.0 109.339 -179.987 . . . . . . . . 3 3 . 1 . 030 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.527 ' CB ' ' O ' ' A' ' 16' ' ' LYS . 2.1 mtt85 86.31 48.75 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 110.316 179.985 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.857 HG12 ' CZ2' ' A' ' 14' ' ' TRP . 6.4 p -37.27 96.32 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 109.263 179.997 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.499 ' N ' ' O ' ' A' ' 17' ' ' ARG . 14.7 m-85 33.84 27.3 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.548 1.155 . . . . 0.0 110.912 179.919 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.631 ' N ' ' O ' ' A' ' 18' ' ' VAL . 6.9 t-20 -89.35 -45.14 9.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.273 179.952 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -62.27 -47.07 85.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.562 1.163 . . . . 0.0 109.323 -179.963 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -58.85 -19.1 38.6 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.122 . . . . 0.0 109.288 179.947 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.56 49.13 1.44 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.571 1.17 . . . . 0.0 110.272 -179.943 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.726 ' C ' HD12 ' A' ' 25' ' ' ILE . 0.5 OUTLIER -128.99 -74.21 0.57 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 0.0 109.326 179.959 . . . . . . . . 3 3 . 1 . 030 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.76 ' CG2' HD12 ' A' ' 26' ' ' ILE . 1.8 mp -149.93 -63.17 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.542 0 O-C-N 124.493 1.121 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.859 HG22 ' O ' ' A' ' 26' ' ' ILE . 1.4 mp -154.85 41.4 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 179.991 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.659 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 4.4 tt0 39.65 37.64 0.34 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.424 1.077 . . . . 0.0 110.28 179.994 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.67 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.8 ttt180 -170.26 -86.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.103 . . . . 0.0 110.315 179.978 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.705 ' CG ' ' HB ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -41.14 -16.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 110.992 -179.979 . . . . . . . . 3 3 . 1 . 030 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.659 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.2 OUTLIER -65.17 -25.49 67.75 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.449 1.093 . . . . 0.0 109.571 179.994 . . . . . . . . 3 3 . 1 . 030 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.881 HD11 ' HD2' ' A' ' 1' ' ' ARG . 2.1 mt -81.26 -163.65 0.64 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.448 1.092 . . . . 0.0 109.323 179.994 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.63 20.59 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 0.0 110.289 179.972 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.471 ' NE2' HD13 ' A' ' 31' ' ' LEU . 3.0 pm0 -57.14 -13.13 2.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 110.287 -179.945 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.519 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.4 p90 -88.98 25.76 1.73 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.465 1.103 . . . . 0.0 111.041 179.937 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.452 ' C ' ' N ' ' A' ' 37' ' ' LEU . 0.3 OUTLIER -57.17 -160.37 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.327 -179.969 . . . . . . . . 3 3 . 1 . 030 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.834 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.47 -29.13 0.08 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.519 1.137 . . . . 0.0 109.258 179.996 . . . . . . . . 3 3 . 1 . 030 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.834 ' N ' HD13 ' A' ' 36' ' ' LEU . 4.0 pp . . . . . 0 C--N 1.326 -0.436 0 O-C-N 124.477 1.111 . . . . 0.0 109.379 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 23.3 mmt-85 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.326 -0.25 . . . . 0.0 110.326 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.513 HG23 ' OE1' ' A' ' 27' ' ' GLN . 0.7 OUTLIER -47.41 -45.84 9.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.247 -179.956 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 19.3 m-85 -53.31 -21.43 5.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 111.022 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 11.7 t-20 -78.2 -54.48 6.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.357 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -66.01 -43.75 86.8 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.556 1.16 . . . . 0.0 109.321 179.926 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.3 -19.41 14.19 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.414 1.071 . . . . 0.0 109.34 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -91.71 55.05 2.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 110.313 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.831 ' O ' HD13 ' A' ' 25' ' ' ILE . 2.7 m-20 -142.05 -76.96 0.27 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.344 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.943 HG22 HD12 ' A' ' 26' ' ' ILE . 12.4 mm -143.51 -60.68 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.989 HD13 ' SD ' ' A' ' 29' ' ' MET . 3.2 mp -155.5 31.18 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.117 . . . . 0.0 109.243 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.639 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 7.4 tt0 47.98 32.51 2.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 110.276 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.658 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.7 ttt180 -165.37 -86.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.399 1.062 . . . . 0.0 110.372 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.989 ' SD ' HD13 ' A' ' 26' ' ' ILE . 4.8 ptm -45.03 -13.32 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 0.0 111.019 179.93 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.579 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 6.8 p-80 -69.94 -27.53 64.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.577 -179.934 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.43 ' HA ' HD23 ' A' ' 31' ' ' LEU . 2.3 mt -79.24 -163.69 0.53 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.337 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.404 ' HD2' ' CE2' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -179.9 20.95 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 110.373 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.411 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -57.64 -12.91 3.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.151 . . . . 0.0 110.321 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.505 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 2.0 p90 -75.6 -10.7 59.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.484 1.115 . . . . 0.0 110.984 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.639 ' O ' HD23 ' A' ' 36' ' ' LEU . 0.0 OUTLIER -76.96 157.49 31.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 110.271 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.639 HD23 ' O ' ' A' ' 35' ' ' GLU . 0.2 OUTLIER 82.34 -38.49 0.1 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.268 179.931 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.493 ' N ' ' HG ' ' A' ' 36' ' ' LEU . 2.2 mt . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.432 1.082 . . . . 0.0 109.281 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . 0.426 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 4.0 mmt180 . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.293 -0.262 . . . . 0.0 110.293 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.495 HG13 ' N ' ' A' ' 19' ' ' PHE . 13.1 p -51.51 -52.07 22.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.512 1.132 . . . . 0.0 109.333 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.495 ' N ' HG13 ' A' ' 18' ' ' VAL . 9.7 m-85 -48.6 -22.35 0.74 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.532 1.145 . . . . 0.0 110.979 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.426 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 15.3 t-20 -69.76 -58.21 4.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.273 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 10.2 m-20 -50.12 -54.79 18.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.289 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -53.77 -20.27 5.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.2 ttt180 -89.71 52.68 2.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 110.355 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.855 ' O ' HD13 ' A' ' 25' ' ' ILE . 1.1 m-20 -141.21 -80.01 0.25 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.109 . . . . 0.0 109.305 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 1.0 ' O ' HD13 ' A' ' 26' ' ' ILE . 4.9 mm -145.39 -64.93 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 179.927 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 1.0 HD13 ' O ' ' A' ' 25' ' ' ILE . 1.9 mm -142.62 25.62 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 0.0 109.298 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.646 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 4.5 tt0 53.34 29.01 8.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.278 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.678 ' CG ' ' N ' ' A' ' 29' ' ' MET . 1.3 ttt85 -166.54 -87.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 110.364 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.678 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -42.78 -15.03 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 0.0 110.989 179.95 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.578 ' N ' ' O ' ' A' ' 28' ' ' ARG . 7.0 p-80 -69.86 -27.2 64.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 109.617 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.452 ' O ' ' NH1' ' A' ' 32' ' ' ARG . 8.0 mt -84.22 -166.67 1.5 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 0.0 109.299 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.462 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -179.25 22.79 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.551 1.157 . . . . 0.0 110.309 -179.943 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.826 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -74.46 -6.45 48.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.145 . . . . 0.0 110.33 179.974 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.606 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 4.8 p90 -88.61 36.02 0.79 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.124 . . . . 0.0 111.005 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.472 ' HB3' HD13 ' A' ' 36' ' ' LEU . 2.9 tt0 -57.64 -158.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.346 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.809 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -43.65 -26.66 0.25 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.516 1.135 . . . . 0.0 109.348 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.809 ' N ' HD22 ' A' ' 36' ' ' LEU . 1.6 mt . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 0.0 109.309 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . 0.45 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 81.4 t -51.57 -52.21 22.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.579 1.174 . . . . 0.0 109.321 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 5.7 m-30 -49.03 -21.9 0.79 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 111.008 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.45 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 16.7 t-20 -68.55 -59.07 3.41 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.308 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -52.32 -49.59 63.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.531 1.145 . . . . 0.0 109.355 179.895 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.0 -18.6 14.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.124 . . . . 0.0 109.348 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.1 53.65 2.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 110.335 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.783 ' C ' HD12 ' A' ' 25' ' ' ILE . 0.5 OUTLIER -141.15 -77.76 0.28 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.354 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.938 ' O ' HD13 ' A' ' 26' ' ' ILE . 4.8 mp -149.47 -64.83 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 109.235 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.938 HD13 ' O ' ' A' ' 25' ' ' ILE . 33.0 mm -144.65 40.28 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 0.0 109.306 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.65 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 2.0 tt0 35.13 38.74 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.543 1.152 . . . . 0.0 110.286 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.674 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.7 ttt180 -165.47 -85.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.106 . . . . 0.0 110.305 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.674 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 13.0 ptm -43.77 -14.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 111.022 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.602 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 7.2 p-80 -68.9 -27.96 66.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.154 . . . . 0.0 109.611 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.498 ' C ' ' CD ' ' A' ' 32' ' ' ARG . 2.3 mt -78.7 -163.26 0.45 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.297 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.498 ' CD ' ' C ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -169.34 16.63 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.491 1.119 . . . . 0.0 110.336 -179.929 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.443 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -53.6 -13.74 0.71 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.135 . . . . 0.0 110.253 -179.962 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.413 ' N ' ' C ' ' A' ' 32' ' ' ARG . 1.6 p90 -96.78 -10.95 25.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 110.985 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.489 ' HB3' HD13 ' A' ' 36' ' ' LEU . 3.2 tt0 -59.01 -152.69 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.578 1.174 . . . . 0.0 110.251 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.851 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.61 -28.18 0.07 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.851 ' N ' HD22 ' A' ' 36' ' ' LEU . 4.0 pp . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.14 . . . . 0.0 109.26 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 5.1 ptt180 . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.271 -0.27 . . . . 0.0 110.271 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 3.0 t -80.16 -59.17 3.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 0.0 109.322 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 34.6 m-85 -50.19 -20.43 1.02 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 110.969 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 14.5 t-20 -71.95 -57.88 3.92 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.514 1.134 . . . . 0.0 109.241 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -57.69 -43.5 85.15 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.534 1.146 . . . . 0.0 109.282 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.89 -20.24 8.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.341 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.2 tpt180 -91.52 55.68 2.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.11 . . . . 0.0 110.312 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.549 ' HB3' ' CB ' ' A' ' 30' ' ' HIS . 7.8 m-20 -142.78 -76.78 0.25 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.149 . . . . 0.0 109.273 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.913 HG22 HG12 ' A' ' 26' ' ' ILE . 2.9 mp -146.71 -63.54 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.913 HG12 HG22 ' A' ' 25' ' ' ILE . 27.6 mm -148.36 32.3 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 109.268 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.655 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 2.7 tt0 48.73 35.27 6.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.513 1.133 . . . . 0.0 110.256 179.937 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.655 ' CG ' ' N ' ' A' ' 29' ' ' MET . 4.1 ttt180 -171.03 -87.49 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 110.366 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.667 ' CG ' ' HB ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -38.9 -18.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 111.039 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.655 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.6 OUTLIER -62.84 -28.12 69.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 109.645 179.938 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.8 mt -79.12 -162.7 0.42 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.48 1.112 . . . . 0.0 109.294 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.9 tpp85 -179.94 20.92 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.107 . . . . 0.0 110.303 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.414 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -57.58 -13.12 3.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 110.239 -179.976 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.593 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.6 p90 -89.08 32.05 0.84 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.546 1.154 . . . . 0.0 110.963 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.465 ' HB3' HD13 ' A' ' 36' ' ' LEU . 2.7 tt0 -57.58 -158.91 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.147 . . . . 0.0 110.233 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.82 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -43.17 -26.85 0.18 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.542 1.151 . . . . 0.0 109.266 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.82 ' N ' HD22 ' A' ' 36' ' ' LEU . 2.1 mt . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.59 1.181 . . . . 0.0 109.346 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . 0.763 ' HD2' HG13 ' A' ' 18' ' ' VAL . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.763 HG13 ' HD2' ' A' ' 17' ' ' ARG . 15.4 m -47.84 -51.62 8.03 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.547 0 O-C-N 124.523 1.139 . . . . 0.0 109.266 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.48 ' CD1' HG23 ' A' ' 18' ' ' VAL . 7.8 m-85 -48.99 -22.1 0.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 111.027 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.441 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 14.5 t-20 -71.0 -57.9 4.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.563 1.164 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -56.21 -40.53 74.18 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.541 1.151 . . . . 0.0 109.291 -179.958 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.27 -19.62 55.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.8 ttt-85 -91.19 54.39 2.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.575 1.172 . . . . 0.0 110.349 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.868 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.7 OUTLIER -144.03 -78.91 0.2 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 0.0 109.341 -179.967 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 1.01 ' O ' HD13 ' A' ' 26' ' ' ILE . 3.3 mm -144.4 -66.62 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 0.0 109.322 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 1.01 HD13 ' O ' ' A' ' 25' ' ' ILE . 2.9 mm -145.18 44.39 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.449 1.093 . . . . 0.0 109.294 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.672 ' HA ' ' HE2' ' A' ' 30' ' ' HIS . 2.0 tt0 35.97 37.03 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.32 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.663 ' CG ' ' N ' ' A' ' 29' ' ' MET . 0.7 OUTLIER -175.23 -81.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 110.333 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.663 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 10.4 ptm -41.48 -18.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 110.979 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.672 ' HE2' ' HA ' ' A' ' 27' ' ' GLN . 1.3 p80 -64.33 -29.47 70.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.663 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 2.1 mt -78.06 -163.3 0.41 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.555 1.159 . . . . 0.0 109.3 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -179.77 20.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.617 1.198 . . . . 0.0 110.237 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.412 ' NE2' ' H ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -57.75 -12.81 3.29 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 0.0 110.304 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.599 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.5 p90 -89.22 31.55 0.88 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 110.929 -179.925 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.426 ' C ' ' N ' ' A' ' 37' ' ' LEU . 0.9 OUTLIER -57.08 -160.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 0.0 110.341 179.963 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.925 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.62 -29.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.29 179.945 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.925 ' N ' HD13 ' A' ' 36' ' ' LEU . 4.1 pp . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.264 -0.273 . . . . 0.0 110.264 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.438 HG13 ' HB2' ' A' ' 22' ' ' ALA . 4.1 t -61.4 -57.01 14.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 109.316 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 14.0 m-85 -48.11 -21.2 0.44 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.95 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.439 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 22.2 t-20 -60.95 -63.14 1.4 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.449 1.093 . . . . 0.0 109.301 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . 0.415 ' C ' ' N ' ' A' ' 23' ' ' ARG . 13.4 m-20 -86.54 -39.26 16.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.397 179.939 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.438 ' HB2' HG13 ' A' ' 18' ' ' VAL . . . -47.33 -23.88 0.66 Allowed 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.48 1.112 . . . . 0.0 109.311 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.507 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -88.64 54.21 2.96 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.547 1.154 . . . . 0.0 110.271 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.841 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.9 OUTLIER -141.1 -77.24 0.29 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 109.329 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.962 HG22 HD12 ' A' ' 26' ' ' ILE . 9.4 mm -143.62 -60.59 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.564 1.165 . . . . 0.0 109.332 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.987 HD13 ' SD ' ' A' ' 29' ' ' MET . 3.3 mp -155.08 29.89 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.361 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.645 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 9.1 tt0 49.3 31.97 4.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 110.312 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.657 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.6 ttt-85 -164.94 -86.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.59 1.181 . . . . 0.0 110.299 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.987 ' SD ' HD13 ' A' ' 26' ' ' ILE . 5.8 ptm -45.24 -13.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 111.034 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.575 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 7.6 p-80 -71.98 -26.53 62.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 109.631 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.424 ' HG ' ' NE2' ' A' ' 30' ' ' HIS . 7.8 mt -85.34 -167.12 1.72 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 109.276 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.473 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -179.72 23.08 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.579 1.174 . . . . 0.0 110.318 -179.959 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.829 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -74.44 -6.48 48.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 110.232 -179.865 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 8.0 m-85 -64.19 -10.13 21.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.431 1.082 . . . . 0.0 111.001 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -72.63 -17.66 61.65 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 110.343 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.719 HD23 ' O ' ' A' ' 33' ' ' GLN . 1.5 pp -84.81 -36.0 21.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.386 179.94 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.451 HD22 ' HA ' ' A' ' 37' ' ' LEU . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.155 . . . . 0.0 109.31 179.925 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . 0.486 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.364 -0.236 . . . . 0.0 110.364 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.515 HG23 ' N ' ' A' ' 19' ' ' PHE . 34.6 m -47.83 -52.9 5.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.388 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.515 ' N ' HG23 ' A' ' 18' ' ' VAL . 13.3 m-85 -49.65 -21.34 1.01 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 110.985 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.486 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 16.4 t-20 -70.41 -58.52 3.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 109.261 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . 0.42 ' HB2' ' NE2' ' A' ' 27' ' ' GLN . 1.7 m-20 -72.88 -9.46 58.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 109.31 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.495 ' HB3' ' HA ' ' A' ' 19' ' ' PHE . . . -80.23 -19.95 45.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.472 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -92.26 51.25 1.75 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.328 -179.963 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.853 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.4 OUTLIER -134.83 -76.86 0.46 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.353 1.033 . . . . 0.0 109.301 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.853 HD13 ' O ' ' A' ' 24' ' ' ASP . 5.0 mm -144.14 -61.41 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.327 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 1.024 HD13 ' SD ' ' A' ' 29' ' ' MET . 3.0 mp -155.59 34.6 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.726 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 2.2 tt0 46.82 35.7 3.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 110.268 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.65 ' CG ' ' N ' ' A' ' 29' ' ' MET . 4.3 ttt180 -172.8 -88.03 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.531 1.144 . . . . 0.0 110.383 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 1.024 ' SD ' HD13 ' A' ' 26' ' ' ILE . 5.5 ptp -41.9 -15.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 111.03 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.726 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.2 OUTLIER -67.39 -24.31 65.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.573 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.528 HD22 ' NE2' ' A' ' 33' ' ' GLN . 7.4 mt -92.39 -166.92 1.64 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.275 -179.923 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 179.66 24.89 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 110.292 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.888 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -82.21 -4.76 57.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.592 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 6.0 p90 -89.16 32.17 0.85 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.545 1.153 . . . . 0.0 110.949 -179.938 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.475 ' HB3' HD13 ' A' ' 36' ' ' LEU . 2.8 tt0 -57.58 -158.64 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.484 1.115 . . . . 0.0 110.294 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.807 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -42.49 -27.32 0.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 109.314 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.807 ' N ' HD22 ' A' ' 36' ' ' LEU . 3.9 pp . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.2 mmt180 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.599 HG13 ' NE2' ' A' ' 27' ' ' GLN . 5.2 t -66.73 -58.13 7.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.263 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.804 ' HA ' ' HB3' ' A' ' 22' ' ' ALA . 37.4 m-85 -47.53 -21.55 0.36 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.44 1.088 . . . . 0.0 110.978 -179.942 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.473 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 13.3 t-20 -64.2 -53.96 41.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.582 1.176 . . . . 0.0 109.321 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -87.16 -19.43 28.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 109.291 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.804 ' HB3' ' HA ' ' A' ' 19' ' ' PHE . . . -62.33 -22.42 66.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.326 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.473 ' CG ' ' O ' ' A' ' 20' ' ' ASN . 2.7 ptt85 -91.39 52.41 2.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 110.374 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.861 ' O ' HD13 ' A' ' 25' ' ' ILE . 9.2 m-20 -135.09 -75.95 0.45 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.428 1.08 . . . . 0.0 109.319 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.861 HD13 ' O ' ' A' ' 24' ' ' ASP . 5.5 mm -143.38 -62.61 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.586 1.179 . . . . 0.0 109.254 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 1.016 HD13 ' SD ' ' A' ' 29' ' ' MET . 1.4 mp -158.86 49.23 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.536 1.148 . . . . 0.0 109.3 -179.945 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.731 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 5.1 tt0 32.27 41.17 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 110.38 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.681 ' CG ' ' N ' ' A' ' 29' ' ' MET . 3.8 ttt180 -171.47 -86.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 110.354 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 1.016 ' SD ' HD13 ' A' ' 26' ' ' ILE . 7.6 ptm -43.75 -14.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.963 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.731 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -69.75 -22.26 63.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.454 1.096 . . . . 0.0 109.557 -179.934 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.461 ' HG ' ' CE1' ' A' ' 30' ' ' HIS . 6.7 mt -92.82 -166.47 1.54 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 109.395 179.924 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.472 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER 179.9 23.33 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.458 1.099 . . . . 0.0 110.348 179.961 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.845 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -72.85 -8.37 55.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.295 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 9.7 m-85 -82.41 41.44 0.7 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 110.964 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.475 ' HB3' HD13 ' A' ' 36' ' ' LEU . 3.0 tt0 -57.96 -157.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 110.333 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.824 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -42.92 -27.04 0.16 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.354 179.974 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.824 ' N ' HD22 ' A' ' 36' ' ' LEU . 3.9 pp . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.311 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . 0.497 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.345 -0.242 . . . . 0.0 110.345 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.737 HG23 HE22 ' A' ' 27' ' ' GLN . 4.0 p -48.23 -58.24 1.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.286 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.577 ' H ' HG13 ' A' ' 18' ' ' VAL . 21.9 m-85 -52.23 -19.34 1.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.143 . . . . 0.0 111.009 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.497 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 14.4 t-20 -73.31 -57.6 3.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.095 . . . . 0.0 109.264 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -75.99 -17.39 59.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.323 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.506 ' HB3' ' HA ' ' A' ' 19' ' ' PHE . . . -68.4 -19.82 64.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 179.942 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.488 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -94.14 49.28 1.3 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.391 1.057 . . . . 0.0 110.315 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.794 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.7 m-20 -131.0 -74.99 0.53 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.431 1.082 . . . . 0.0 109.316 -179.944 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.794 HD12 ' O ' ' A' ' 24' ' ' ASP . 0.5 OUTLIER -161.53 -65.56 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.358 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.689 HG22 ' O ' ' A' ' 26' ' ' ILE . 22.3 mm -129.02 17.74 2.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.517 1.136 . . . . 0.0 109.285 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.737 HE22 HG23 ' A' ' 18' ' ' VAL . 13.8 tt0 55.42 21.13 4.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 110.303 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.657 ' CG ' ' N ' ' A' ' 29' ' ' MET . 1.5 ttt85 -166.41 -84.04 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.523 1.14 . . . . 0.0 110.287 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.657 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -44.48 -13.33 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.973 179.949 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.636 ' CG ' ' HB3' ' A' ' 24' ' ' ASP . 7.6 p-80 -71.1 -27.4 63.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 1.163 . . . . 0.0 109.616 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.468 HD23 ' HA ' ' A' ' 31' ' ' LEU . 7.6 mt -84.9 -166.54 1.51 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.339 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.469 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.6 OUTLIER -179.1 22.84 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.548 1.155 . . . . 0.0 110.228 -179.969 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.836 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -74.52 -6.35 47.96 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.509 1.13 . . . . 0.0 110.309 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.446 ' CE2' ' HG3' ' A' ' 32' ' ' ARG . 9.6 p90 -71.63 -7.62 48.98 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.586 1.179 . . . . 0.0 110.964 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.52 ' C ' ' H ' ' A' ' 37' ' ' LEU . 1.9 tt0 -77.12 163.35 26.69 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.436 1.085 . . . . 0.0 110.321 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 1.041 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 75.14 -38.4 0.37 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.515 1.134 . . . . 0.0 109.251 179.956 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.744 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.9 mt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.25 -179.948 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.299 -0.259 . . . . 0.0 110.299 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.543 HG13 ' N ' ' A' ' 19' ' ' PHE . 9.3 p -99.18 -53.82 7.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.251 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.543 ' N ' HG13 ' A' ' 18' ' ' VAL . 14.7 m-85 -54.53 -18.49 4.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.592 1.183 . . . . 0.0 111.039 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 22.2 t-20 -62.32 -63.5 1.22 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 0.0 109.295 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . 0.437 ' C ' ' N ' ' A' ' 23' ' ' ARG . 0.2 OUTLIER -87.03 -41.61 13.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.565 1.166 . . . . 0.0 109.307 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.478 ' CB ' ' O ' ' A' ' 18' ' ' VAL . . . -43.92 -26.3 0.26 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.392 1.058 . . . . 0.0 109.286 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.437 ' N ' ' C ' ' A' ' 21' ' ' ASP . 2.0 ttt85 -88.93 54.3 2.96 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.568 1.167 . . . . 0.0 110.326 179.929 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.867 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.7 OUTLIER -144.82 -78.0 0.2 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.28 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 1.0 HG22 HD12 ' A' ' 26' ' ' ILE . 8.4 mm -145.2 -62.12 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 1.0 HD12 HG22 ' A' ' 25' ' ' ILE . 2.0 mp -153.45 46.34 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.148 . . . . 0.0 109.275 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.619 ' HA ' ' HE1' ' A' ' 30' ' ' HIS . 7.2 tt0 23.91 47.72 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.53 1.144 . . . . 0.0 110.309 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.697 ' O ' ' N ' ' A' ' 30' ' ' HIS . 0.3 OUTLIER 175.92 -69.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 110.308 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.76 ' SD ' HG21 ' A' ' 25' ' ' ILE . 2.7 ppp? -33.98 -23.55 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 1.099 . . . . 0.0 110.954 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.697 ' N ' ' O ' ' A' ' 28' ' ' ARG . 2.0 m80 -60.47 -33.24 72.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.664 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.834 HD12 ' H ' ' A' ' 33' ' ' GLN . 0.2 OUTLIER -55.69 -163.1 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 179.965 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.502 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER 174.85 25.3 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.436 1.085 . . . . 0.0 110.245 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.834 ' H ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -71.55 -7.93 50.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 110.271 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.621 ' CE2' ' NH2' ' A' ' 28' ' ' ARG . 1.5 m-85 -66.21 -24.58 66.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.107 . . . . 0.0 111.003 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.637 ' O ' HD23 ' A' ' 36' ' ' LEU . 0.5 OUTLIER -71.37 157.5 37.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.557 1.16 . . . . 0.0 110.283 -179.975 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.637 HD23 ' O ' ' A' ' 35' ' ' GLU . 0.2 OUTLIER 83.09 -38.48 0.09 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.445 1.09 . . . . 0.0 109.376 -179.961 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.49 ' N ' ' HG ' ' A' ' 36' ' ' LEU . 2.2 mt . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.397 1.061 . . . . 0.0 109.308 179.926 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . 0.453 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.281 -0.266 . . . . 0.0 110.281 . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.499 HG13 ' N ' ' A' ' 19' ' ' PHE . 7.3 p -46.38 -53.81 2.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.573 1.17 . . . . 0.0 109.295 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.499 ' N ' HG13 ' A' ' 18' ' ' VAL . 34.5 m-85 -49.16 -21.74 0.83 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.543 1.152 . . . . 0.0 110.969 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.453 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 13.0 t-20 -74.85 -55.56 5.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.576 1.173 . . . . 0.0 109.327 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 56.2 m-20 -50.68 -60.12 3.37 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.348 179.945 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.922 ' HB2' ' OE1' ' A' ' 27' ' ' GLN . . . -56.21 -18.93 11.7 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.537 1.148 . . . . 0.0 109.34 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.474 ' CG ' ' O ' ' A' ' 19' ' ' PHE . 14.1 mmt-85 -92.16 43.83 1.15 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 110.245 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.718 ' CB ' ' CE1' ' A' ' 30' ' ' HIS . 0.8 OUTLIER -118.07 -78.13 0.58 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.481 1.113 . . . . 0.0 109.278 180.0 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.852 HG22 ' CD1' ' A' ' 26' ' ' ILE . 2.0 mp -161.74 -48.46 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.465 1.103 . . . . 0.0 109.321 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.852 ' CD1' HG22 ' A' ' 25' ' ' ILE . 0.3 OUTLIER -129.65 13.32 2.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 109.259 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.922 ' OE1' ' HB2' ' A' ' 22' ' ' ALA . 9.3 tt0 61.03 13.35 4.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 110.329 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.725 ' O ' HD22 ' A' ' 31' ' ' LEU . 0.3 OUTLIER 169.19 -71.17 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 110.253 179.998 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.662 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -43.27 -13.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 111.003 179.998 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.718 ' CE1' ' CB ' ' A' ' 24' ' ' ASP . 7.5 p-80 -70.64 -26.57 63.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.62 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.725 HD22 ' O ' ' A' ' 28' ' ' ARG . 1.7 pt? -56.93 -162.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.513 ' N ' ' HG ' ' A' ' 31' ' ' LEU . 0.1 OUTLIER -179.04 16.69 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.429 1.08 . . . . 0.0 110.343 179.957 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.688 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -43.61 -20.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.556 1.16 . . . . 0.0 110.288 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.48 ' N ' ' C ' ' A' ' 32' ' ' ARG . 17.3 m-85 -75.33 51.42 0.56 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 111.028 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.441 ' C ' ' N ' ' A' ' 37' ' ' LEU . 3.7 tt0 -66.5 -158.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 0.0 110.303 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.906 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.49 -29.02 0.08 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.156 . . . . 0.0 109.305 179.948 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.906 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.3 mt . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 109.228 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . 0.445 ' O ' ' N ' ' A' ' 20' ' ' ASN . 5.6 mtt180 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.27 -0.27 . . . . 0.0 110.27 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.549 HG23 ' H ' ' A' ' 19' ' ' PHE . 0.0 OUTLIER -41.84 -71.01 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.442 1.089 . . . . 0.0 109.296 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.549 ' H ' HG23 ' A' ' 18' ' ' VAL . 39.7 m-85 -47.37 -20.59 0.22 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.986 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.445 ' N ' ' O ' ' A' ' 17' ' ' ARG . 10.9 t-20 -82.22 -52.44 6.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 109.302 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -52.76 -55.17 24.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.316 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.46 -18.67 52.84 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 109.25 -179.942 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.486 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -91.83 53.11 2.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 110.3 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.505 ' HB3' ' CB ' ' A' ' 30' ' ' HIS . 2.4 m-20 -141.58 -79.28 0.25 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.118 . . . . 0.0 109.257 179.943 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 1.009 HG22 HG12 ' A' ' 26' ' ' ILE . 4.1 mp -146.54 -63.88 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.242 -179.931 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 1.009 HG12 HG22 ' A' ' 25' ' ' ILE . 17.1 mm -144.59 32.48 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.088 . . . . 0.0 109.311 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.71 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 8.3 tt0 45.42 36.15 2.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 0.0 110.277 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.662 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.6 ttt-85 -170.57 -89.84 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.499 1.124 . . . . 0.0 110.29 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.662 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -38.88 -17.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.133 . . . . 0.0 111.007 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.71 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.5 OUTLIER -63.53 -27.55 69.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.427 1.08 . . . . 0.0 109.592 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.9 mt -80.24 -162.94 0.49 Allowed 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.422 1.076 . . . . 0.0 109.278 -179.924 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.565 ' HD2' ' N ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -178.83 15.14 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.522 1.139 . . . . 0.0 110.307 -179.966 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.484 ' CD ' ' N ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -51.81 -14.04 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.559 1.162 . . . . 0.0 110.31 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.553 ' O ' ' CG ' ' A' ' 34' ' ' TYR . 0.7 OUTLIER -85.29 31.0 0.58 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.48 1.113 . . . . 0.0 110.998 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.482 ' HB3' HD13 ' A' ' 36' ' ' LEU . 3.6 tt0 -57.81 -158.43 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.423 1.077 . . . . 0.0 110.246 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.817 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -43.24 -26.8 0.19 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.428 1.08 . . . . 0.0 109.292 -179.968 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.817 ' N ' HD22 ' A' ' 36' ' ' LEU . 2.3 mt . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.281 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 14.2 mtt180 . . . . . 0 N--CA 1.452 -0.338 0 CA-C-O 120.585 0.231 . . . . 0.0 110.38 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.402 ' H ' HG22 ' A' ' 18' ' ' VAL . 1.0 OUTLIER -54.71 -40.69 52.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.442 1.089 . . . . 0.0 109.315 -179.933 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 15.7 m-85 -64.15 -18.58 64.6 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.518 1.136 . . . . 0.0 111.029 179.947 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 12.1 t-20 -81.02 -54.28 5.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 1.101 . . . . 0.0 109.283 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . 0.596 ' O ' ' CE1' ' A' ' 30' ' ' HIS . 73.4 m-20 -54.65 -48.61 72.12 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.127 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.76 -18.66 13.43 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 9.4 ttt85 -93.29 52.0 1.71 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.548 1.155 . . . . 0.0 110.322 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.891 ' O ' HD13 ' A' ' 25' ' ' ILE . 1.9 m-20 -133.7 -73.65 0.49 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.443 1.09 . . . . 0.0 109.304 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.891 HD13 ' O ' ' A' ' 24' ' ' ASP . 3.7 mm -143.15 -61.52 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.46 1.1 . . . . 0.0 109.281 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.853 HG22 ' O ' ' A' ' 26' ' ' ILE . 1.5 mp -161.59 60.02 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.301 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.818 ' HA ' ' CE1' ' A' ' 30' ' ' HIS . 5.7 tt0 26.37 49.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.313 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.702 ' O ' ' N ' ' A' ' 30' ' ' HIS . 2.4 ttt180 -177.92 -75.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.152 . . . . 0.0 110.318 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.841 ' SD ' HD13 ' A' ' 26' ' ' ILE . 0.9 OUTLIER -34.73 -21.85 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.496 1.123 . . . . 0.0 110.995 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.818 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 0.2 OUTLIER -61.53 -34.52 75.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.452 1.095 . . . . 0.0 109.561 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.53 ' N ' ' O ' ' A' ' 28' ' ' ARG . 2.0 mt -75.17 -163.19 0.22 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 109.341 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.77 20.86 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.536 1.147 . . . . 0.0 110.304 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.414 ' NE2' ' H ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -57.7 -12.83 3.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.558 1.161 . . . . 0.0 110.269 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.52 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.8 p90 -88.81 24.65 1.98 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 111.024 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.456 ' C ' ' N ' ' A' ' 37' ' ' LEU . 1.6 tt0 -57.53 -159.01 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.5 1.125 . . . . 0.0 110.32 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.796 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.22 -29.07 0.07 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.796 ' N ' HD13 ' A' ' 36' ' ' LEU . 2.1 mt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.395 1.059 . . . . 0.0 109.267 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . 0.426 ' O ' ' N ' ' A' ' 20' ' ' ASN . 2.2 mtt180 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.306 -0.257 . . . . 0.0 110.306 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.587 HG23 ' OE1' ' A' ' 27' ' ' GLN . 4.3 p -46.01 -55.15 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.438 1.086 . . . . 0.0 109.286 179.926 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.479 ' H ' HG13 ' A' ' 18' ' ' VAL . 13.7 m-85 -49.6 -21.23 0.94 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 111.028 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.434 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 10.6 t-20 -82.49 -52.3 6.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 0.0 109.286 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -77.85 -0.71 28.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.448 1.092 . . . . 0.0 109.27 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 18' ' ' VAL . . . -89.48 -21.92 22.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.546 1.154 . . . . 0.0 109.307 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.434 ' CG ' ' O ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -92.95 50.04 1.51 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.408 1.067 . . . . 0.0 110.328 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.637 ' HB2' ' CE1' ' A' ' 30' ' ' HIS . 0.6 OUTLIER -131.25 -73.82 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.12 . . . . 0.0 109.333 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.85 ' O ' HD13 ' A' ' 26' ' ' ILE . 0.9 OUTLIER -150.43 -66.18 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 109.324 179.936 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.85 HD13 ' O ' ' A' ' 25' ' ' ILE . 35.3 mm -151.75 47.85 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.273 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.647 ' N ' ' CE1' ' A' ' 30' ' ' HIS . 5.0 tt0 23.92 50.29 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.495 1.122 . . . . 0.0 110.258 179.947 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.815 ' O ' ' N ' ' A' ' 30' ' ' HIS . 1.1 ttt85 -172.61 -81.93 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.555 1.16 . . . . 0.0 110.294 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.621 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -27.97 -26.63 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 111.006 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.815 ' N ' ' O ' ' A' ' 28' ' ' ARG . 3.0 m80 -56.74 -35.97 69.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.433 1.083 . . . . 0.0 109.612 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.583 ' N ' ' O ' ' A' ' 28' ' ' ARG . 1.9 mt -74.94 -163.15 0.2 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 0.0 109.321 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.4 tpp180 -179.7 20.71 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.47 1.106 . . . . 0.0 110.31 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.75 ' O ' HD23 ' A' ' 36' ' ' LEU . 0.0 OUTLIER -57.92 -12.75 3.49 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 0.0 110.308 -179.988 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.453 ' CD1' ' C ' ' A' ' 34' ' ' TYR . 3.1 p90 -75.64 -4.35 39.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.932 -179.934 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -77.89 -16.86 57.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 110.276 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.75 HD23 ' O ' ' A' ' 33' ' ' GLN . 1.5 pp -81.28 -37.03 29.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.26 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.411 ' C ' ' O ' ' A' ' 36' ' ' LEU . 1.4 mt . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.398 1.061 . . . . 0.0 109.311 -179.934 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . 0.477 ' O ' ' N ' ' A' ' 19' ' ' PHE . 1.1 mtt-85 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.275 -0.269 . . . . 0.0 110.275 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.602 ' O ' ' N ' ' A' ' 20' ' ' ASN . 96.1 t -52.93 89.72 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 109.273 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.477 ' N ' ' O ' ' A' ' 17' ' ' ARG . 32.1 m-85 36.46 24.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 110.972 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.602 ' N ' ' O ' ' A' ' 18' ' ' VAL . 8.2 t-20 -94.62 -49.81 5.47 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -84.96 -38.36 19.4 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.26 -17.65 30.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 109.291 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 10.9 tpt180 -93.28 49.71 1.43 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.565 1.166 . . . . 0.0 110.32 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.838 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.7 OUTLIER -132.85 -76.38 0.49 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.308 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.838 HD13 ' O ' ' A' ' 24' ' ' ASP . 6.5 mm -143.97 -57.66 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.864 HG22 ' O ' ' A' ' 26' ' ' ILE . 1.7 mp -158.84 41.34 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.242 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.72 ' HA ' ' HE2' ' A' ' 30' ' ' HIS . 2.4 tt0 41.25 32.86 0.22 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.255 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.678 ' CG ' ' N ' ' A' ' 29' ' ' MET . 4.7 ttt180 -176.35 -83.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 110.273 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.764 ' HG3' ' HB ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -40.99 -16.82 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.557 1.161 . . . . 0.0 111.012 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.72 ' HE2' ' HA ' ' A' ' 27' ' ' GLN . 0.6 OUTLIER -66.87 -26.52 66.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.66 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.632 HD22 ' O ' ' A' ' 28' ' ' ARG . 1.7 pt? -58.01 -170.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.428 1.08 . . . . 0.0 109.263 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.569 ' HD3' ' CE2' ' A' ' 34' ' ' TYR . 0.0 OUTLIER 175.71 21.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 179.975 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.558 HE21 HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -55.25 -12.78 1.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 110.332 -179.979 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.569 ' CE2' ' HD3' ' A' ' 32' ' ' ARG . 1.0 OUTLIER -77.74 -8.93 58.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 111.028 179.937 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.461 ' HG2' ' CD ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -58.74 -154.35 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 110.279 -179.985 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.429 ' C ' ' O ' ' A' ' 35' ' ' GLU . 0.7 OUTLIER -37.26 -33.33 0.06 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.115 . . . . 0.0 109.27 -179.985 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.465 ' C ' HD12 ' A' ' 37' ' ' LEU . 4.2 pp . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 109.357 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . 0.511 ' HD2' HG23 ' A' ' 18' ' ' VAL . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.341 -0.244 . . . . 0.0 110.341 . . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.511 HG23 ' HD2' ' A' ' 17' ' ' ARG . 16.5 t -65.52 -59.28 4.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.423 1.077 . . . . 0.0 109.307 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.543 ' HA ' ' HB3' ' A' ' 22' ' ' ALA . 6.6 m-30 -48.48 -21.13 0.5 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.54 1.15 . . . . 0.0 111.021 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 17.7 t-20 -66.47 -60.36 2.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.094 . . . . 0.0 109.309 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . 0.444 ' OD2' ' CE1' ' A' ' 30' ' ' HIS . 0.9 OUTLIER -75.94 -35.39 59.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 109.295 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.543 ' HB3' ' HA ' ' A' ' 19' ' ' PHE . . . -54.09 -20.36 6.42 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.445 1.09 . . . . 0.0 109.285 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.8 tpt180 -90.83 52.61 2.21 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.516 1.135 . . . . 0.0 110.307 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.864 ' O ' HD13 ' A' ' 25' ' ' ILE . 1.3 m-20 -141.63 -79.84 0.25 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.221 -179.948 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 1.04 ' O ' HD13 ' A' ' 26' ' ' ILE . 5.0 mm -145.35 -64.76 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.533 1.146 . . . . 0.0 109.27 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 1.04 HD13 ' O ' ' A' ' 25' ' ' ILE . 2.0 mm -142.73 25.25 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.133 . . . . 0.0 109.334 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.645 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 8.8 tt0 53.68 28.86 8.54 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 110.348 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.634 ' CG ' ' N ' ' A' ' 29' ' ' MET . 6.3 ttt180 -166.66 -87.31 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.531 1.144 . . . . 0.0 110.316 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.634 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -42.77 -14.98 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 110.959 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.815 ' NE2' HD12 ' A' ' 31' ' ' LEU . 6.6 p-80 -69.18 -28.05 66.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.62 179.951 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.815 HD12 ' NE2' ' A' ' 30' ' ' HIS . 0.2 OUTLIER -82.48 -168.76 2.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.313 179.985 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.44 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER 178.53 25.0 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 0.0 110.222 -179.968 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.854 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -76.81 -7.55 55.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 110.301 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 16.9 m-85 -83.03 39.53 0.65 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 110.951 -179.921 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.452 ' C ' ' N ' ' A' ' 37' ' ' LEU . 2.5 tt0 -58.35 -160.03 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.105 . . . . 0.0 110.275 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.806 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.57 -29.01 0.08 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.806 ' N ' HD13 ' A' ' 36' ' ' LEU . 3.0 mt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.088 . . . . 0.0 109.304 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.339 -0.245 . . . . 0.0 110.339 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.683 HG12 HE22 ' A' ' 27' ' ' GLN . 29.5 m -55.3 -56.18 12.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.295 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.536 ' N ' HG23 ' A' ' 18' ' ' VAL . 31.3 m-85 -52.07 -19.72 2.05 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.133 . . . . 0.0 111.019 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.431 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 13.0 t-20 -76.74 -55.61 5.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.575 1.172 . . . . 0.0 109.382 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 18.3 m-20 -76.1 -12.63 60.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.42 ' HB3' ' HA ' ' A' ' 19' ' ' PHE . . . -74.14 -20.14 60.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 109.335 179.926 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.466 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -92.12 52.38 1.96 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.299 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.86 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.5 OUTLIER -136.73 -76.37 0.42 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.88 ' O ' HD12 ' A' ' 26' ' ' ILE . 6.7 mm -143.71 -61.5 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 109.319 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 1.061 HD13 ' SD ' ' A' ' 29' ' ' MET . 1.1 mp -154.25 28.69 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.509 1.131 . . . . 0.0 109.343 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.705 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 7.8 tt0 52.7 33.88 14.86 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.564 1.165 . . . . 0.0 110.295 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.644 ' CG ' ' N ' ' A' ' 29' ' ' MET . 0.6 OUTLIER -171.15 -84.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 110.288 179.936 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 1.061 ' SD ' HD13 ' A' ' 26' ' ' ILE . 2.3 ptp -44.99 -13.46 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 1.137 . . . . 0.0 110.978 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.705 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.2 OUTLIER -68.53 -24.68 64.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.443 1.09 . . . . 0.0 109.509 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.469 HD23 ' HA ' ' A' ' 31' ' ' LEU . 2.4 mt -82.7 -163.74 0.75 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.142 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.403 ' C ' ' N ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER 179.17 19.94 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 110.29 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.624 ' OE1' ' CG ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -53.98 -13.99 0.92 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.13 . . . . 0.0 110.262 -179.937 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.624 ' CG ' ' OE1' ' A' ' 33' ' ' GLN . 4.7 m-85 -73.7 48.08 0.26 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.539 1.149 . . . . 0.0 110.97 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.427 ' O ' ' N ' ' A' ' 37' ' ' LEU . 0.4 OUTLIER -57.16 -160.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 110.236 -179.992 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.829 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.76 -28.93 0.08 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.484 1.115 . . . . 0.0 109.331 -179.946 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.829 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.4 mt . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.113 . . . . 0.0 109.313 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . 0.461 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.349 -0.241 . . . . 0.0 110.349 . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.602 HG23 ' OE1' ' A' ' 27' ' ' GLN . 7.6 p -45.74 -52.73 2.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 109.312 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.482 ' N ' HG13 ' A' ' 18' ' ' VAL . 35.8 m-85 -48.11 -22.63 0.66 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.526 1.141 . . . . 0.0 111.024 179.937 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.461 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 14.5 t-20 -71.73 -57.25 4.52 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.43 1.081 . . . . 0.0 109.339 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . 0.605 ' O ' ' CD2' ' A' ' 30' ' ' HIS . 0.6 OUTLIER -72.77 -48.5 37.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.439 1.087 . . . . 0.0 109.278 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -48.1 -23.43 0.83 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.403 ' N ' ' C ' ' A' ' 21' ' ' ASP . 4.3 tpt180 -90.52 48.92 1.6 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.493 1.121 . . . . 0.0 110.289 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.73 ' C ' HD12 ' A' ' 25' ' ' ILE . 1.0 OUTLIER -124.33 -71.66 0.71 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.3 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.893 HG22 HD12 ' A' ' 26' ' ' ILE . 3.5 mp -151.81 -63.29 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 109.342 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.893 HD12 HG22 ' A' ' 25' ' ' ILE . 1.3 mp -150.85 64.43 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.1 . . . . 0.0 109.34 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.804 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 18.7 tt0 20.94 54.57 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 110.269 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.708 ' H ' ' CE1' ' A' ' 30' ' ' HIS . 0.0 OUTLIER -178.86 -59.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.323 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.592 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.7 OUTLIER -46.72 -11.08 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.532 1.145 . . . . 0.0 110.967 -179.946 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.804 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -71.26 -31.44 67.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.601 179.968 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.69 HD23 ' NE2' ' A' ' 33' ' ' GLN . 0.3 OUTLIER -86.26 -166.65 1.6 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.311 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.424 ' CD ' ' HB2' ' A' ' 35' ' ' GLU . 0.0 OUTLIER 178.86 24.8 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.153 . . . . 0.0 110.253 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.869 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -79.65 -5.74 55.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 110.282 -179.986 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.464 ' CD1' ' C ' ' A' ' 34' ' ' TYR . 2.1 p90 -85.38 -15.18 43.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 0.0 111.031 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.518 ' C ' ' H ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -75.74 164.05 26.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.3 179.98 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 1.05 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 74.96 -39.73 0.42 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.302 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.677 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.7 mt . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.522 1.139 . . . . 0.0 109.342 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . 0.5 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 1.7 mmt180 . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.238 -0.282 . . . . 0.0 110.238 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.496 HG13 ' H ' ' A' ' 19' ' ' PHE . 4.6 p -45.79 -55.61 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.629 1.206 . . . . 0.0 109.276 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.496 ' H ' HG13 ' A' ' 18' ' ' VAL . 29.4 m-85 -49.73 -21.4 1.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 110.962 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.5 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 15.3 t-20 -72.77 -57.52 4.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.28 -179.92 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . 0.592 ' O ' ' CE1' ' A' ' 30' ' ' HIS . 0.6 OUTLIER -65.1 -37.98 89.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 109.34 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.74 -19.34 26.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.091 . . . . 0.0 109.315 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 2.0 tmt_? -93.43 50.78 1.52 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.158 . . . . 0.0 110.313 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.816 ' O ' HD13 ' A' ' 25' ' ' ILE . 1.2 m-20 -131.23 -73.24 0.54 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.573 1.17 . . . . 0.0 109.29 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.816 HD13 ' O ' ' A' ' 24' ' ' ASP . 5.2 mm -142.58 -60.03 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.152 . . . . 0.0 109.28 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.871 HG22 ' O ' ' A' ' 26' ' ' ILE . 2.1 mm -164.94 61.45 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 109.295 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.775 ' HA ' ' CE1' ' A' ' 30' ' ' HIS . 9.5 tt0 25.39 49.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.133 . . . . 0.0 110.278 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.689 ' O ' ' N ' ' A' ' 30' ' ' HIS . 3.2 ttt180 -177.76 -73.36 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.6 1.188 . . . . 0.0 110.288 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.691 ' SD ' HG22 ' A' ' 25' ' ' ILE . 0.0 OUTLIER -35.8 -21.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.135 . . . . 0.0 111.011 -179.938 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.775 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -65.1 -33.52 76.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 109.556 -179.99 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.585 ' N ' ' O ' ' A' ' 28' ' ' ARG . 7.5 mt -82.86 -169.91 2.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.394 1.059 . . . . 0.0 109.273 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.621 ' HD2' ' N ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER 177.79 24.26 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 110.286 179.991 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.827 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -69.82 -7.44 39.9 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.493 1.12 . . . . 0.0 110.319 179.975 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 6.9 p90 -81.44 -2.94 51.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 111.041 179.929 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -77.58 -17.38 57.9 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.513 1.133 . . . . 0.0 110.27 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.417 ' O ' ' C ' ' A' ' 37' ' ' LEU . 0.7 OUTLIER -77.75 -39.25 44.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.577 1.173 . . . . 0.0 109.29 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.655 ' C ' HD12 ' A' ' 37' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.137 . . . . 0.0 109.231 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . 0.624 ' HD2' HG23 ' A' ' 18' ' ' VAL . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 110.274 -0.269 . . . . 0.0 110.274 . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.624 HG23 ' HD2' ' A' ' 17' ' ' ARG . 18.9 t -49.7 -52.45 12.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.408 1.068 . . . . 0.0 109.285 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 14.0 m-85 -48.69 -22.02 0.71 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 0.0 111.029 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.458 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 15.7 t-20 -69.58 -58.53 3.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . 0.417 ' CB ' ' CD ' ' A' ' 27' ' ' GLN . 0.4 OUTLIER -71.22 -38.08 72.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 109.294 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.46 -18.04 16.38 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.587 1.179 . . . . 0.0 109.251 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 8.0 mtp180 -93.42 51.66 1.64 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 110.378 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.862 ' O ' HD13 ' A' ' 25' ' ' ILE . 6.7 m-20 -137.16 -76.1 0.41 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.567 1.167 . . . . 0.0 109.344 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.978 HG22 HD12 ' A' ' 26' ' ' ILE . 7.0 mm -144.07 -59.24 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.529 1.143 . . . . 0.0 109.239 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 1.002 ' H ' ' CE1' ' A' ' 30' ' ' HIS . 4.3 mp -158.6 26.45 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.459 1.099 . . . . 0.0 109.378 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.627 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 6.7 tt0 32.15 44.33 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.473 1.108 . . . . 0.0 110.343 -179.941 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.76 ' C ' ' H ' ' A' ' 30' ' ' HIS . 4.0 ttt180 -151.28 -79.99 0.11 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.433 1.083 . . . . 0.0 110.286 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.624 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 19.1 ptm -51.69 7.5 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.535 1.147 . . . . 0.0 110.995 -179.906 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 1.002 ' CE1' ' H ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -100.96 -21.23 15.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 0.0 109.645 179.928 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.464 HD23 ' HA ' ' A' ' 31' ' ' LEU . 11.6 mt -86.53 -168.55 2.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.234 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.475 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER 178.74 23.69 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.453 1.096 . . . . 0.0 110.256 179.951 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.828 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -74.19 -6.61 48.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.436 1.085 . . . . 0.0 110.276 -179.987 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.413 ' O ' ' O ' ' A' ' 35' ' ' GLU . 5.9 p90 -84.86 -3.49 58.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.465 1.103 . . . . 0.0 110.974 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.454 ' C ' ' N ' ' A' ' 37' ' ' LEU . 1.2 tt0 -58.15 -153.9 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.103 . . . . 0.0 110.34 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.876 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -39.77 -29.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 109.324 179.944 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.876 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.9 mt . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.439 1.087 . . . . 0.0 109.289 -179.993 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . 0.45 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.286 -0.264 . . . . 0.0 110.286 . . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.518 HG12 ' N ' ' A' ' 19' ' ' PHE . 1.2 t -54.29 -54.21 23.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.433 1.083 . . . . 0.0 109.257 179.994 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.518 ' N ' HG12 ' A' ' 18' ' ' VAL . 7.5 m-85 -48.94 -21.87 0.74 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.973 179.991 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.45 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 19.0 t-20 -66.21 -60.21 3.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.295 -179.972 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -49.82 -54.17 20.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 109.274 -179.949 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -52.59 -21.28 3.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 109.251 -179.967 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.01 56.14 3.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 110.338 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.943 ' O ' HD13 ' A' ' 25' ' ' ILE . 4.5 m-20 -142.99 -76.8 0.25 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 0.0 109.373 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.943 HD13 ' O ' ' A' ' 24' ' ' ASP . 3.3 mm -140.41 -61.46 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.258 179.965 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.919 HD13 ' SD ' ' A' ' 29' ' ' MET . 1.2 mp -159.59 50.75 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.133 . . . . 0.0 109.283 179.984 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.703 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 4.8 tt0 30.95 41.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 110.247 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.651 ' CG ' ' N ' ' A' ' 29' ' ' MET . 4.5 ttt180 -171.27 -85.47 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.102 . . . . 0.0 110.288 179.965 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.919 ' SD ' HD13 ' A' ' 26' ' ' ILE . 5.4 ptp -44.49 -13.57 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.514 1.134 . . . . 0.0 110.981 -179.988 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.703 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -70.52 -21.77 62.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.673 179.975 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.447 HD23 ' HA ' ' A' ' 31' ' ' LEU . 7.2 mt -93.65 -166.06 1.44 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.46 1.1 . . . . 0.0 109.271 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.468 ' CD ' ' HG3' ' A' ' 35' ' ' GLU . 0.0 OUTLIER -178.56 22.47 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.147 . . . . 0.0 110.315 -179.962 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.851 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -74.81 -4.64 38.92 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.548 1.155 . . . . 0.0 110.261 -179.95 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.443 ' O ' ' O ' ' A' ' 35' ' ' GLU . 0.9 OUTLIER -95.45 8.23 43.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 110.995 -179.974 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.468 ' HG3' ' CD ' ' A' ' 32' ' ' ARG . 0.6 OUTLIER -55.3 -160.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 110.227 -179.98 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.848 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -39.87 -30.52 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.347 179.984 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.848 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.351 179.929 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . 0.673 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.359 -0.237 . . . . 0.0 110.359 . . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.723 ' O ' ' N ' ' A' ' 20' ' ' ASN . 9.8 p 30.25 84.03 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 179.925 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.509 ' C ' ' O ' ' A' ' 18' ' ' VAL . 58.7 m-85 27.33 31.96 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.452 1.095 . . . . 0.0 111.018 -179.947 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.723 ' N ' ' O ' ' A' ' 18' ' ' VAL . 16.5 t-20 -105.35 -54.34 2.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 109.246 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . 0.475 ' OD1' ' N ' ' A' ' 22' ' ' ALA . 13.3 p30 -98.97 -24.9 14.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 -179.992 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.475 ' N ' ' OD1' ' A' ' 21' ' ' ASP . . . -76.36 -18.69 58.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.277 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.7 ttt-85 -94.66 44.76 1.11 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 110.325 179.977 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.642 ' O ' HD12 ' A' ' 25' ' ' ILE . 2.7 m-20 -118.58 -71.74 0.72 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.507 1.129 . . . . 0.0 109.255 -180.0 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.799 ' CG2' HD12 ' A' ' 26' ' ' ILE . 1.4 mp -157.98 -62.85 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 -179.99 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.852 HG22 ' O ' ' A' ' 26' ' ' ILE . 1.5 mp -154.27 38.35 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.464 1.103 . . . . 0.0 109.353 179.955 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.653 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 8.0 tt0 39.05 34.62 0.1 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.111 . . . . 0.0 110.267 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.748 ' O ' HD22 ' A' ' 31' ' ' LEU . 3.7 ttt180 -163.99 -86.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 110.252 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.666 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -44.0 -14.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.405 1.066 . . . . 0.0 111.001 -179.975 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.586 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 7.5 p-80 -70.87 -24.54 62.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.546 1.154 . . . . 0.0 109.578 -179.956 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.748 HD22 ' O ' ' A' ' 28' ' ' ARG . 1.7 pt? -57.26 -161.44 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.121 . . . . 0.0 109.237 -179.916 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.524 ' N ' ' HG ' ' A' ' 31' ' ' LEU . 5.2 tpp180 -179.37 17.19 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.263 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.678 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -43.48 -20.65 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.477 1.11 . . . . 0.0 110.307 179.961 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.495 ' N ' ' C ' ' A' ' 32' ' ' ARG . 5.5 m-85 -61.74 -12.42 16.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.431 1.082 . . . . 0.0 111.014 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.531 ' C ' ' H ' ' A' ' 37' ' ' LEU . 3.2 tt0 -77.87 163.73 25.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 110.308 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 1.049 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 74.78 -39.74 0.42 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.25 179.949 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.685 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.7 mt . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.482 1.114 . . . . 0.0 109.332 179.97 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . 0.52 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.317 -0.253 . . . . 0.0 110.317 . . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.702 ' O ' ' HB3' ' A' ' 22' ' ' ALA . 0.3 OUTLIER -54.05 -73.29 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.346 179.984 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.687 ' H ' HG23 ' A' ' 18' ' ' VAL . 31.6 m-85 -49.61 -18.52 0.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.13 . . . . 0.0 110.966 179.962 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.52 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 14.1 t-20 -57.99 -64.94 0.74 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.349 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . 0.426 ' C ' ' N ' ' A' ' 23' ' ' ARG . 1.5 m-20 -114.46 -38.75 3.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.439 1.087 . . . . 0.0 109.276 179.99 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.748 ' HB2' ' OE1' ' A' ' 27' ' ' GLN . . . -43.22 -27.65 0.25 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.553 1.158 . . . . 0.0 109.264 -179.894 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.496 ' CG ' ' HA ' ' A' ' 19' ' ' PHE . 10.6 mmt85 -88.95 38.62 0.89 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.517 1.135 . . . . 0.0 110.274 -179.966 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.832 ' O ' HD13 ' A' ' 25' ' ' ILE . 1.3 m-20 -104.58 -76.24 0.6 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 -179.976 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.968 ' O ' HD13 ' A' ' 26' ' ' ILE . 14.5 mm -147.61 -58.4 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.334 179.936 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.968 HD13 ' O ' ' A' ' 25' ' ' ILE . 12.3 mm -135.19 23.74 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 109.273 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.748 ' OE1' ' HB2' ' A' ' 22' ' ' ALA . 6.0 tt0 55.95 17.51 2.61 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.522 1.139 . . . . 0.0 110.314 -179.972 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.646 ' CG ' ' N ' ' A' ' 29' ' ' MET . 1.6 ttt180 -177.72 -75.0 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 0.0 110.25 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.646 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.3 OUTLIER -44.48 -12.42 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.494 1.121 . . . . 0.0 111.013 179.962 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.621 ' CD2' ' CG ' ' A' ' 24' ' ' ASP . 18.9 p-80 -68.04 -29.32 68.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 109.507 -179.931 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.496 ' HG ' ' N ' ' A' ' 32' ' ' ARG . 5.4 tp -96.57 -90.58 0.25 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.15 . . . . 0.0 109.357 179.967 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.721 ' C ' ' H ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER 179.42 -29.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 110.244 179.998 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.761 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER 53.88 -2.88 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.549 1.155 . . . . 0.0 110.339 -179.929 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.721 ' H ' ' C ' ' A' ' 32' ' ' ARG . 8.2 p90 9.35 66.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.155 . . . . 0.0 110.972 179.96 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.508 ' N ' ' O ' ' A' ' 33' ' ' GLN . 1.7 tt0 -58.42 -159.81 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.482 1.114 . . . . 0.0 110.309 179.951 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.438 ' C ' ' O ' ' A' ' 35' ' ' GLU . 0.7 OUTLIER -36.75 -33.81 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.315 179.961 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.456 ' N ' ' O ' ' A' ' 35' ' ' GLU . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.304 -179.977 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . 0.535 ' O ' ' N ' ' A' ' 19' ' ' PHE . 6.1 mmt180 . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.27 -0.27 . . . . 0.0 110.27 . . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.652 ' O ' HG13 ' A' ' 18' ' ' VAL . 11.3 p -35.03 94.2 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 O-C-N 124.512 1.133 . . . . 0.0 109.233 -179.976 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.535 ' N ' ' O ' ' A' ' 17' ' ' ARG . 52.1 m-85 33.84 27.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 110.989 179.989 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.615 ' N ' ' O ' ' A' ' 18' ' ' VAL . 11.7 t-20 -100.11 -55.42 2.63 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 179.998 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -59.69 -38.18 80.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.135 . . . . 0.0 109.332 -179.995 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -61.49 -19.52 62.16 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.556 1.16 . . . . 0.0 109.344 179.946 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 23.7 mtt180 -92.73 53.79 2.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.563 1.164 . . . . 0.0 110.257 -179.98 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.529 ' HB3' ' CB ' ' A' ' 30' ' ' HIS . 2.7 m-20 -137.76 -74.8 0.4 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 109.333 179.962 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.796 ' O ' HD13 ' A' ' 26' ' ' ILE . 0.7 OUTLIER -150.31 -63.94 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 179.968 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.796 HD13 ' O ' ' A' ' 25' ' ' ILE . 48.6 mm -149.83 40.81 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.332 179.986 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.722 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 3.6 tt0 37.92 39.25 0.22 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 110.306 -179.999 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.681 ' CG ' ' N ' ' A' ' 29' ' ' MET . 1.3 ttt85 -171.81 -88.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.432 1.083 . . . . 0.0 110.28 -179.987 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.704 ' CG ' ' HB ' ' A' ' 26' ' ' ILE . 1.7 ptp -40.24 -16.71 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.526 1.142 . . . . 0.0 111.009 179.988 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.722 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.3 OUTLIER -65.84 -25.52 67.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.141 . . . . 0.0 109.577 -179.984 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.563 HD12 HE21 ' A' ' 33' ' ' GLN . 1.5 pt? -60.61 -170.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.112 . . . . 0.0 109.238 -179.938 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.579 ' HD3' ' CE2' ' A' ' 34' ' ' TYR . 0.0 OUTLIER 174.34 20.83 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.321 -179.959 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.563 HE21 HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -51.3 -15.36 0.37 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 110.319 179.994 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.579 ' CE2' ' HD3' ' A' ' 32' ' ' ARG . 0.9 OUTLIER -79.64 2.07 23.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.959 -179.975 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.471 ' O ' ' N ' ' A' ' 37' ' ' LEU . 0.2 OUTLIER -57.2 -155.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.15 . . . . 0.0 110.285 -179.993 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.453 ' C ' ' O ' ' A' ' 35' ' ' GLU . 1.1 pp -36.37 -33.59 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.286 -179.941 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.471 ' N ' ' O ' ' A' ' 35' ' ' GLU . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.148 . . . . 0.0 109.299 179.985 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 2.4 mtt180 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 0 0 . 1 . 025 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 2.9 t -74.81 -55.95 10.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.427 1.08 . . . . 0.0 109.283 -179.979 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.458 ' CD1' ' N ' ' A' ' 19' ' ' PHE . 3.9 m-30 -52.59 -19.33 2.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.155 . . . . 0.0 111.012 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 12.5 t-20 -75.23 -56.68 4.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.461 1.101 . . . . 0.0 109.282 -179.986 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -58.86 -33.9 71.0 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.551 1.157 . . . . 0.0 109.331 179.942 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.32 -16.09 20.03 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.463 1.102 . . . . 0.0 109.339 179.949 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.32 46.24 1.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.434 1.084 . . . . 0.0 110.303 -179.957 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.904 ' C ' HD12 ' A' ' 25' ' ' ILE . 7.1 m-20 -130.93 -80.68 0.53 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 0.0 109.283 -179.97 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 1.018 HG22 HG12 ' A' ' 26' ' ' ILE . 4.6 mp -156.61 -58.52 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.358 -179.954 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 1.018 HG12 HG22 ' A' ' 25' ' ' ILE . 15.4 mm -137.0 33.37 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 109.364 179.919 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.578 ' HA ' ' HE2' ' A' ' 30' ' ' HIS . 2.5 tt0 40.42 26.38 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 110.324 -179.959 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.621 ' CG ' ' N ' ' A' ' 29' ' ' MET . 3.6 ttt180 -176.48 -77.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 110.334 -179.975 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.667 ' HG3' ' HB ' ' A' ' 26' ' ' ILE . 0.4 OUTLIER -44.04 -13.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.12 . . . . 0.0 111.035 179.999 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.636 ' HB3' ' HB ' ' A' ' 25' ' ' ILE . 1.8 p80 -67.53 -30.75 70.49 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.474 1.109 . . . . 0.0 109.548 -179.931 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.456 HD23 ' HA ' ' A' ' 31' ' ' LEU . 1.7 mt -76.67 -162.5 0.26 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -179.974 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.61 20.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.413 1.071 . . . . 0.0 110.363 179.969 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.416 ' NE2' ' H ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -57.8 -12.83 3.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.581 1.175 . . . . 0.0 110.294 -179.968 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.597 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.8 p90 -89.04 31.2 0.88 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.11 . . . . 0.0 111.007 179.964 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.466 ' HB3' HD13 ' A' ' 36' ' ' LEU . 1.7 tt0 -57.74 -158.97 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.142 . . . . 0.0 110.271 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.81 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -42.81 -26.93 0.15 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.504 1.127 . . . . 0.0 109.335 179.994 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.81 ' N ' HD22 ' A' ' 36' ' ' LEU . 2.1 mt . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.57 1.169 . . . . 0.0 109.341 179.924 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . 0.559 ' HD2' HG23 ' A' ' 18' ' ' VAL . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.339 -0.245 . . . . 0.0 110.339 . . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.729 HG13 ' OE1' ' A' ' 27' ' ' GLN . 73.4 t -56.57 -68.2 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.435 1.084 . . . . 0.0 109.296 179.979 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.803 ' HA ' ' HB3' ' A' ' 22' ' ' ALA . 38.1 m-85 -47.61 -20.16 0.24 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 110.989 -179.949 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.491 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 13.6 t-20 -60.62 -55.05 37.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.546 1.154 . . . . 0.0 109.275 179.967 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . 0.586 ' O ' ' CE1' ' A' ' 30' ' ' HIS . 1.1 p30 -89.54 -29.28 19.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 109.282 -179.946 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.803 ' HB3' ' HA ' ' A' ' 19' ' ' PHE . . . -54.05 -21.2 7.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.28 -179.965 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.434 ' CG ' ' O ' ' A' ' 20' ' ' ASN . 0.8 OUTLIER -92.55 52.81 1.95 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.16 . . . . 0.0 110.286 179.979 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.847 ' O ' HD13 ' A' ' 25' ' ' ILE . 1.3 m-20 -136.19 -75.54 0.43 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.544 1.153 . . . . 0.0 109.236 179.946 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.915 ' O ' HD13 ' A' ' 26' ' ' ILE . 4.8 mm -143.8 -66.51 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.287 -179.954 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.915 HD13 ' O ' ' A' ' 25' ' ' ILE . 20.5 mm -149.76 57.49 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.138 . . . . 0.0 109.258 -179.942 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.78 ' HA ' ' CE1' ' A' ' 30' ' ' HIS . 5.4 tt0 25.08 49.81 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 110.299 -179.964 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.768 ' O ' ' N ' ' A' ' 30' ' ' HIS . 3.7 ttt180 -177.56 -79.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.674 ' HE2' HG21 ' A' ' 25' ' ' ILE . 0.0 OUTLIER -30.3 -25.45 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.943 -179.965 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.78 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -58.96 -35.95 74.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 109.601 -179.981 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.658 HD23 ' CD ' ' A' ' 33' ' ' GLN . 0.2 OUTLIER -77.5 -169.52 1.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 179.948 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.626 ' HD2' ' N ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER 177.55 24.77 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.538 1.149 . . . . 0.0 110.311 179.996 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.836 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -73.42 -6.89 49.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.338 179.952 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.711 ' HB2' HD12 ' A' ' 37' ' ' LEU . 6.9 p90 -85.46 14.16 5.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.975 179.931 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 3.9 tt0 -69.68 -16.17 63.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 -179.968 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.79 ' C ' HD22 ' A' ' 36' ' ' LEU . 0.0 OUTLIER -111.18 -18.11 13.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.549 1.156 . . . . 0.0 109.277 -179.965 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.711 HD12 ' HB2' ' A' ' 34' ' ' TYR . 1.6 mt . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.527 1.142 . . . . 0.0 109.341 -179.984 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . 0.67 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 5.8 ptt180 . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.674 ' O ' ' N ' ' A' ' 20' ' ' ASN . 61.3 t 32.73 81.53 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.47 1.106 . . . . 0.0 109.308 -179.982 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.479 ' C ' ' O ' ' A' ' 18' ' ' VAL . 19.8 m-85 30.73 29.31 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.456 1.097 . . . . 0.0 111.028 179.977 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.674 ' N ' ' O ' ' A' ' 18' ' ' VAL . 13.5 t-20 -107.17 -54.95 2.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.238 -179.973 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . 0.566 ' O ' ' CE1' ' A' ' 30' ' ' HIS . 1.1 m-20 -81.33 -58.74 2.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.361 -179.995 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.06 -19.61 7.56 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 179.949 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.3 ttt85 -92.39 52.81 1.98 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.514 1.134 . . . . 0.0 110.253 -179.985 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.887 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.9 OUTLIER -134.72 -73.67 0.47 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.564 1.165 . . . . 0.0 109.319 179.956 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.887 HD13 ' O ' ' A' ' 24' ' ' ASP . 3.6 mm -143.08 -61.42 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 -179.981 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.853 HG22 ' O ' ' A' ' 26' ' ' ILE . 1.5 mp -161.58 60.02 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.809 ' HA ' ' CE1' ' A' ' 30' ' ' HIS . 8.6 tt0 26.31 49.63 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.155 . . . . 0.0 110.316 -179.969 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.692 ' O ' ' N ' ' A' ' 30' ' ' HIS . 3.3 ttt180 -178.25 -73.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 110.337 -179.982 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.825 ' SD ' HD13 ' A' ' 26' ' ' ILE . 0.3 OUTLIER -35.78 -20.98 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.554 1.158 . . . . 0.0 110.942 -179.94 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.809 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -64.55 -32.51 74.18 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.126 . . . . 0.0 109.693 179.931 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.86 HD13 ' C ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -53.84 -171.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 0.0 109.336 179.93 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.734 ' N ' HD22 ' A' ' 31' ' ' LEU . 0.0 OUTLIER 176.68 23.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 1.152 . . . . 0.0 110.269 179.997 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.782 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -68.51 -7.91 36.52 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.151 . . . . 0.0 110.291 179.988 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.421 ' O ' ' O ' ' A' ' 35' ' ' GLU . 8.2 m-85 -73.54 0.15 13.4 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 111.013 -179.983 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.471 ' O ' ' N ' ' A' ' 37' ' ' LEU . 2.4 tt0 -57.85 -155.18 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 110.293 -179.972 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.449 ' O ' ' C ' ' A' ' 37' ' ' LEU . 1.1 pp -36.1 -33.88 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 179.975 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.471 ' N ' ' O ' ' A' ' 35' ' ' GLU . 1.3 mt . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.513 1.133 . . . . 0.0 109.39 179.978 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . 0.46 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.523 HG23 ' N ' ' A' ' 19' ' ' PHE . 30.7 m -54.77 -54.61 21.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 -179.985 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.523 ' N ' HG23 ' A' ' 18' ' ' VAL . 10.9 m-85 -50.06 -21.01 1.1 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.439 1.087 . . . . 0.0 110.99 179.991 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.46 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 19.4 t-20 -65.95 -60.84 2.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 20.3 m-20 -54.26 -42.83 70.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 179.954 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.55 -18.11 38.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.59 1.182 . . . . 0.0 109.311 -179.981 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.38 52.45 1.93 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 110.325 179.975 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.694 ' HB2' ' CE1' ' A' ' 30' ' ' HIS . 0.5 OUTLIER -139.65 -77.53 0.33 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.474 1.109 . . . . 0.0 109.272 -179.999 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.901 HG22 HG12 ' A' ' 26' ' ' ILE . 3.5 mp -147.75 -64.85 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.351 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.901 HG12 HG22 ' A' ' 25' ' ' ILE . 23.4 mm -148.45 48.32 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.278 -179.979 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.669 ' N ' ' CE1' ' A' ' 30' ' ' HIS . 4.2 tt0 23.1 49.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.12 . . . . 0.0 110.309 179.988 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.889 ' O ' ' N ' ' A' ' 30' ' ' HIS . 5.9 ttt180 -173.69 -87.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 110.265 -179.986 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.623 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -22.3 -30.31 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.479 1.112 . . . . 0.0 111.04 -179.972 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.889 ' N ' ' O ' ' A' ' 28' ' ' ARG . 1.8 m170 -53.2 -36.92 61.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.584 -179.997 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.617 ' N ' ' O ' ' A' ' 28' ' ' ARG . 2.0 mt -75.68 -164.19 0.33 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 179.956 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.694 ' C ' ' H ' ' A' ' 34' ' ' TYR . 10.4 tpp180 -177.43 -27.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 110.278 179.939 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.664 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER 55.77 -4.47 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.484 1.115 . . . . 0.0 110.329 -179.958 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.694 ' H ' ' C ' ' A' ' 32' ' ' ARG . 2.6 m-30 -62.82 -11.46 18.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 110.973 -179.966 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.522 ' C ' ' H ' ' A' ' 37' ' ' LEU . 0.7 OUTLIER -75.17 163.85 27.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.415 1.072 . . . . 0.0 110.258 -179.981 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 1.046 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 74.83 -39.66 0.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 109.306 179.963 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.674 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.7 mt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.321 -179.992 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.0 mmt180 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.375 -0.231 . . . . 0.0 110.375 . . . . . . . . . 0 0 . 1 . 029 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 42.8 t -54.23 -63.54 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.541 1.151 . . . . 0.0 109.269 -179.943 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.475 ' N ' ' CD1' ' A' ' 19' ' ' PHE . 3.3 m-30 -51.77 -19.44 1.66 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.092 . . . . 0.0 110.964 -179.945 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 14.8 t-20 -74.73 -56.97 4.23 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.115 . . . . 0.0 109.274 -179.972 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -58.12 -42.85 86.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 109.255 -179.943 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -62.1 -19.59 63.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.256 -179.968 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.4 mmt85 -91.55 52.48 2.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 110.335 -179.969 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.928 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.7 OUTLIER -136.12 -76.56 0.43 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.505 1.128 . . . . 0.0 109.348 179.985 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.928 HD13 ' O ' ' A' ' 24' ' ' ASP . 2.9 mm -141.85 -61.95 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.413 1.07 . . . . 0.0 109.276 -179.983 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.911 HD13 ' SD ' ' A' ' 29' ' ' MET . 1.2 mp -159.8 50.49 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.303 -179.984 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.719 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 3.7 tt0 31.22 41.33 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.495 1.122 . . . . 0.0 110.366 -179.996 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.675 ' CG ' ' N ' ' A' ' 29' ' ' MET . 3.1 ttt180 -171.35 -85.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 110.339 -179.943 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.911 ' SD ' HD13 ' A' ' 26' ' ' ILE . 5.7 ptp -44.39 -13.87 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 110.996 179.999 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.719 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -70.14 -21.61 63.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 0.0 109.56 -179.961 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.824 HD12 ' H ' ' A' ' 33' ' ' GLN . 0.2 OUTLIER -59.16 -161.16 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.587 1.18 . . . . 0.0 109.236 179.979 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.505 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.1 OUTLIER 175.79 24.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 110.315 179.976 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.824 ' H ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -73.51 -7.17 50.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.32 179.984 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.511 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.3 p90 -89.33 26.45 1.66 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 110.977 179.996 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.691 ' OE1' HD23 ' A' ' 36' ' ' LEU . 1.6 tt0 -56.67 -162.63 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 110.257 179.968 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.691 HD23 ' OE1' ' A' ' 35' ' ' GLU . 0.7 OUTLIER -37.44 -33.57 0.07 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 109.332 -179.945 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.436 ' N ' ' O ' ' A' ' 35' ' ' GLU . 4.5 pp . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.589 1.181 . . . . 0.0 109.306 179.979 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . 0.499 ' O ' ' N ' ' A' ' 19' ' ' PHE . 2.1 mtt85 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.316 -0.253 . . . . 0.0 110.316 . . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.695 ' O ' HG13 ' A' ' 18' ' ' VAL . 6.4 p -37.27 96.32 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 109.263 179.997 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.499 ' N ' ' O ' ' A' ' 17' ' ' ARG . 14.7 m-85 33.84 27.3 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.548 1.155 . . . . 0.0 110.912 179.919 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.631 ' N ' ' O ' ' A' ' 18' ' ' VAL . 6.9 t-20 -89.35 -45.14 9.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.273 179.952 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -62.27 -47.07 85.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.562 1.163 . . . . 0.0 109.323 -179.963 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -58.85 -19.1 38.6 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.122 . . . . 0.0 109.288 179.947 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.56 49.13 1.44 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.571 1.17 . . . . 0.0 110.272 -179.943 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.726 ' C ' HD12 ' A' ' 25' ' ' ILE . 0.5 OUTLIER -128.99 -74.21 0.57 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 0.0 109.326 179.959 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.76 ' CG2' HD12 ' A' ' 26' ' ' ILE . 1.8 mp -149.93 -63.17 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.542 0 O-C-N 124.493 1.121 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.859 HG22 ' O ' ' A' ' 26' ' ' ILE . 1.4 mp -154.85 41.4 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 179.991 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.659 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 4.4 tt0 39.65 37.64 0.34 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.424 1.077 . . . . 0.0 110.28 179.994 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.67 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.8 ttt180 -170.26 -86.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.103 . . . . 0.0 110.315 179.978 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.705 ' CG ' ' HB ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -41.14 -16.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 110.992 -179.979 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.659 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.2 OUTLIER -65.17 -25.49 67.75 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.449 1.093 . . . . 0.0 109.571 179.994 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.401 HD23 ' HA ' ' A' ' 31' ' ' LEU . 2.1 mt -81.26 -163.65 0.64 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.448 1.092 . . . . 0.0 109.323 179.994 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.63 20.59 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 0.0 110.289 179.972 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.409 ' NE2' ' H ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -57.14 -13.13 2.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 110.287 -179.945 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.519 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.4 p90 -88.98 25.76 1.73 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.465 1.103 . . . . 0.0 111.041 179.937 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.452 ' C ' ' N ' ' A' ' 37' ' ' LEU . 0.3 OUTLIER -57.17 -160.37 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.327 -179.969 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.834 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.47 -29.13 0.08 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.519 1.137 . . . . 0.0 109.258 179.996 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.834 ' N ' HD13 ' A' ' 36' ' ' LEU . 4.0 pp . . . . . 0 C--N 1.326 -0.436 0 O-C-N 124.477 1.111 . . . . 0.0 109.379 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 63.1 mtt-85 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.284 -0.265 . . . . 0.0 110.284 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.471 ' HB2' ' CG1' ' A' ' 5' ' ' ILE . 0.6 OUTLIER -100.78 70.96 1.43 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.143 . . . . 0.0 110.301 179.975 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.641 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -94.06 2.64 9.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.431 1.082 . . . . 0.0 109.332 179.916 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.7 mtpp -98.77 11.23 39.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.521 1.138 . . . . 0.0 109.215 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.619 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 4.0 mm -83.62 -9.88 11.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.43 1.081 . . . . 0.0 109.304 179.945 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.619 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 16.3 m95 -129.86 -47.78 1.14 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.147 . . . . 0.0 108.009 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -69.65 -4.99 21.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.0 111.033 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -129.28 32.75 4.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.253 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -115.03 98.68 6.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.136 . . . . 0.0 109.293 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.501 ' O ' ' CH2' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -169.0 -36.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.264 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.536 ' HA ' ' CZ2' ' A' ' 14' ' ' TRP . 0.2 OUTLIER -66.12 -21.58 66.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.14 . . . . 0.0 110.298 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 28.9 mtp -82.02 9.34 8.56 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.439 1.087 . . . . 0.0 111.048 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.569 ' HB2' ' CE3' ' A' ' 14' ' ' TRP . 0.2 OUTLIER -86.75 -50.04 7.04 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.102 . . . . 0.0 109.317 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.569 ' CE3' ' HB2' ' A' ' 13' ' ' LYS . 1.4 p90 -90.12 -6.84 54.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 107.97 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.545 ' C ' ' O ' ' A' ' 14' ' ' TRP . 83.1 mttt 29.21 68.41 0.09 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.456 1.097 . . . . 0.0 109.297 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -167.89 33.1 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.446 1.091 . . . . 0.0 109.327 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.483 ' HB2' ' CG ' ' A' ' 11' ' ' ARG . 23.3 mmt-85 -149.72 -45.57 0.13 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.326 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.513 HG23 ' OE1' ' A' ' 27' ' ' GLN . 0.7 OUTLIER -47.41 -45.84 9.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.247 -179.956 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 19.3 m-85 -53.31 -21.43 5.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 111.022 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 11.7 t-20 -78.2 -54.48 6.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.357 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -66.01 -43.75 86.8 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.556 1.16 . . . . 0.0 109.321 179.926 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.3 -19.41 14.19 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.414 1.071 . . . . 0.0 109.34 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -91.71 55.05 2.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 110.313 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.831 ' O ' HD13 ' A' ' 25' ' ' ILE . 2.7 m-20 -142.05 -76.96 0.27 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.344 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.943 HG22 HD12 ' A' ' 26' ' ' ILE . 12.4 mm -143.51 -60.68 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.989 HD13 ' SD ' ' A' ' 29' ' ' MET . 3.2 mp -155.5 31.18 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.117 . . . . 0.0 109.243 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.639 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 7.4 tt0 47.98 32.51 2.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 110.276 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.658 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.7 ttt180 -165.37 -86.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.399 1.062 . . . . 0.0 110.372 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.989 ' SD ' HD13 ' A' ' 26' ' ' ILE . 4.8 ptm -45.03 -13.32 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 0.0 111.019 179.93 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.579 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 6.8 p-80 -69.94 -27.53 64.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.577 -179.934 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.43 ' HA ' HD23 ' A' ' 31' ' ' LEU . 2.3 mt -79.24 -163.69 0.53 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.337 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.404 ' HD2' ' CE2' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -179.9 20.95 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 110.373 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.411 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -57.64 -12.91 3.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.151 . . . . 0.0 110.321 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.505 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 2.0 p90 -75.6 -10.7 59.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.484 1.115 . . . . 0.0 110.984 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.639 ' O ' HD23 ' A' ' 36' ' ' LEU . 0.0 OUTLIER -76.96 157.49 31.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 110.271 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.639 HD23 ' O ' ' A' ' 35' ' ' GLU . 0.2 OUTLIER 82.34 -38.49 0.1 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.268 179.931 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.493 ' N ' ' HG ' ' A' ' 36' ' ' LEU . 2.2 mt . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.432 1.082 . . . . 0.0 109.281 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.413 ' H2 ' HD11 ' A' ' 3' ' ' ILE . 6.5 mtt180 . . . . . 0 N--CA 1.452 -0.363 0 N-CA-C 110.313 -0.255 . . . . 0.0 110.313 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.459 ' HB3' ' CD1' ' A' ' 5' ' ' ILE . 1.5 mm-40 54.76 49.76 17.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 110.344 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.638 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -94.83 2.77 9.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.532 1.145 . . . . 0.0 109.257 -179.984 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.538 ' HA ' ' CE2' ' A' ' 6' ' ' TRP . 9.8 mtpp -94.46 7.78 44.35 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.315 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.533 HG22 ' CB ' ' A' ' 8' ' ' GLN . 11.0 mt -96.75 44.67 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 109.303 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.538 ' CE2' ' HA ' ' A' ' 4' ' ' LYS . 1.3 m-90 -52.8 -37.18 59.48 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.028 -1.101 . . . . 0.0 108.028 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.4 ' O ' ' CB ' ' A' ' 8' ' ' GLN . 0.2 OUTLIER -86.85 42.34 1.01 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 110.994 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.533 ' CB ' HG22 ' A' ' 5' ' ' ILE . 0.0 OUTLIER 167.69 42.61 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.116 . . . . 0.0 110.316 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.404 ' ND2' ' HB ' ' A' ' 5' ' ' ILE . 0.5 OUTLIER -130.06 103.43 6.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.276 -179.99 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.468 ' CZ ' ' HB2' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 177.2 -34.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 110.329 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.468 ' HB2' ' CZ ' ' A' ' 10' ' ' ARG . 1.5 tpt180 -63.4 -11.9 26.58 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.57 1.169 . . . . 0.0 110.383 179.93 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.31 6.16 12.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 1.086 . . . . 0.0 110.978 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -101.3 -70.27 0.75 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.343 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.429 ' CZ3' ' O ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -91.7 43.4 1.14 Allowed 'General case' 0 C--N 1.326 -0.446 0 N-CA-C 107.942 -1.133 . . . . 0.0 107.942 -180.0 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.42 115.85 2.52 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.464 1.103 . . . . 0.0 109.321 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.88 31.53 1.39 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.554 1.159 . . . . 0.0 109.298 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.426 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 4.0 mmt180 -122.17 -41.31 2.43 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.553 1.158 . . . . 0.0 110.293 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.495 HG13 ' N ' ' A' ' 19' ' ' PHE . 13.1 p -51.51 -52.07 22.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.512 1.132 . . . . 0.0 109.333 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.495 ' N ' HG13 ' A' ' 18' ' ' VAL . 9.7 m-85 -48.6 -22.35 0.74 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.532 1.145 . . . . 0.0 110.979 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.426 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 15.3 t-20 -69.76 -58.21 4.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.273 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 10.2 m-20 -50.12 -54.79 18.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.289 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -53.77 -20.27 5.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.2 ttt180 -89.71 52.68 2.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 110.355 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.855 ' O ' HD13 ' A' ' 25' ' ' ILE . 1.1 m-20 -141.21 -80.01 0.25 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.109 . . . . 0.0 109.305 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 1.0 ' O ' HD13 ' A' ' 26' ' ' ILE . 4.9 mm -145.39 -64.93 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 179.927 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 1.0 HD13 ' O ' ' A' ' 25' ' ' ILE . 1.9 mm -142.62 25.62 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 0.0 109.298 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.646 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 4.5 tt0 53.34 29.01 8.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.278 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.678 ' CG ' ' N ' ' A' ' 29' ' ' MET . 1.3 ttt85 -166.54 -87.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 110.364 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.678 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -42.78 -15.03 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 0.0 110.989 179.95 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.578 ' N ' ' O ' ' A' ' 28' ' ' ARG . 7.0 p-80 -69.86 -27.2 64.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 109.617 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.452 ' O ' ' NH1' ' A' ' 32' ' ' ARG . 8.0 mt -84.22 -166.67 1.5 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 0.0 109.299 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.462 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -179.25 22.79 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.551 1.157 . . . . 0.0 110.309 -179.943 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.826 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -74.46 -6.45 48.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.145 . . . . 0.0 110.33 179.974 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.606 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 4.8 p90 -88.61 36.02 0.79 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.124 . . . . 0.0 111.005 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.472 ' HB3' HD13 ' A' ' 36' ' ' LEU . 2.9 tt0 -57.64 -158.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.346 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.809 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -43.65 -26.66 0.25 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.516 1.135 . . . . 0.0 109.348 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.809 ' N ' HD22 ' A' ' 36' ' ' LEU . 1.6 mt . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 0.0 109.309 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 6.6 mtt180 . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.307 -0.257 . . . . 0.0 110.307 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.484 ' O ' ' CG ' ' A' ' 8' ' ' GLN . 2.5 mt-30 50.11 52.13 15.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 110.27 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.658 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -98.03 5.9 9.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.493 1.121 . . . . 0.0 109.335 179.919 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.421 ' HA ' ' ND2' ' A' ' 9' ' ' ASN . 0.0 OUTLIER -114.21 23.01 13.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.435 1.085 . . . . 0.0 109.309 179.955 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.517 HG22 ' O ' ' A' ' 5' ' ' ILE . 2.6 mm -91.32 23.49 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.336 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.456 ' CD1' ' C ' ' A' ' 5' ' ' ILE . 0.6 OUTLIER 63.26 -77.36 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.467 1.105 . . . . 0.0 108.022 -179.932 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.512 ' N ' ' O ' ' A' ' 5' ' ' ILE . 5.0 m-85 -63.58 -8.99 11.21 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.574 1.171 . . . . 0.0 110.999 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.484 ' CG ' ' O ' ' A' ' 2' ' ' GLN . 5.2 tt0 -111.33 14.2 21.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.435 1.085 . . . . 0.0 110.275 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.453 ' ND2' ' O ' ' A' ' 3' ' ' ILE . 0.5 OUTLIER -91.83 -69.47 0.74 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.554 1.159 . . . . 0.0 109.263 179.969 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.448 ' NH2' ' O ' ' A' ' 6' ' ' TRP . 0.0 OUTLIER -122.88 -3.53 8.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 110.336 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.43 ' O ' ' CG ' ' A' ' 11' ' ' ARG . 0.1 OUTLIER -90.92 -7.34 52.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 110.275 179.979 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.451 ' CG ' ' HG3' ' A' ' 8' ' ' GLN . 0.0 OUTLIER -79.88 0.79 29.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.957 -179.949 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 175.41 69.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.337 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . . . . . . . . . 39.1 p90 -77.52 57.0 1.49 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 108.043 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.448 ' HB3' ' CZ ' ' A' ' 19' ' ' PHE . 32.0 mttt -152.07 25.38 0.63 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.562 1.164 . . . . 0.0 109.3 -179.948 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.41 55.85 2.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.563 1.164 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.45 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.7 OUTLIER -176.21 -40.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.099 . . . . 0.0 110.331 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 81.4 t -51.57 -52.21 22.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.579 1.174 . . . . 0.0 109.321 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.448 ' CZ ' ' HB3' ' A' ' 15' ' ' LYS . 5.7 m-30 -49.03 -21.9 0.79 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 111.008 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.45 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 16.7 t-20 -68.55 -59.07 3.41 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.308 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -52.32 -49.59 63.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.531 1.145 . . . . 0.0 109.355 179.895 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.0 -18.6 14.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.124 . . . . 0.0 109.348 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.1 53.65 2.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 110.335 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.783 ' C ' HD12 ' A' ' 25' ' ' ILE . 0.5 OUTLIER -141.15 -77.76 0.28 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.354 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.938 ' O ' HD13 ' A' ' 26' ' ' ILE . 4.8 mp -149.47 -64.83 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 109.235 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.938 HD13 ' O ' ' A' ' 25' ' ' ILE . 33.0 mm -144.65 40.28 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 0.0 109.306 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.65 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 2.0 tt0 35.13 38.74 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.543 1.152 . . . . 0.0 110.286 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.674 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.7 ttt180 -165.47 -85.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.106 . . . . 0.0 110.305 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.674 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 13.0 ptm -43.77 -14.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 111.022 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.602 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 7.2 p-80 -68.9 -27.96 66.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.154 . . . . 0.0 109.611 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.498 ' C ' ' CD ' ' A' ' 32' ' ' ARG . 2.3 mt -78.7 -163.26 0.45 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.297 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.498 ' CD ' ' C ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -169.34 16.63 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.491 1.119 . . . . 0.0 110.336 -179.929 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.443 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -53.6 -13.74 0.71 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.135 . . . . 0.0 110.253 -179.962 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.413 ' N ' ' C ' ' A' ' 32' ' ' ARG . 1.6 p90 -96.78 -10.95 25.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 110.985 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.489 ' HB3' HD13 ' A' ' 36' ' ' LEU . 3.2 tt0 -59.01 -152.69 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.578 1.174 . . . . 0.0 110.251 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.851 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.61 -28.18 0.07 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.851 ' N ' HD22 ' A' ' 36' ' ' LEU . 4.0 pp . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.14 . . . . 0.0 109.26 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.412 ' CG ' ' O ' ' A' ' 1' ' ' ARG . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.314 -0.254 . . . . 0.0 110.314 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.3 mt-30 -118.02 54.1 0.93 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 110.414 179.931 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.65 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -95.46 3.07 9.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.515 1.135 . . . . 0.0 109.288 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.423 ' CA ' ' HB2' ' A' ' 8' ' ' GLN . 0.0 OUTLIER -94.36 7.41 45.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.27 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.62 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 3.6 mm -83.64 -15.4 11.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 109.33 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.62 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 23.2 m95 -135.31 -48.46 0.71 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.558 1.161 . . . . 0.0 107.964 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.472 ' CB ' ' O ' ' A' ' 3' ' ' ILE . 4.6 t80 -64.02 -10.15 20.17 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.11 . . . . 0.0 111.006 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.423 ' HB2' ' CA ' ' A' ' 4' ' ' LYS . 2.5 tt0 -111.74 24.86 12.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 110.266 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.402 ' O ' HG11 ' A' ' 18' ' ' VAL . 0.7 OUTLIER -117.92 84.97 2.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.556 1.16 . . . . 0.0 109.293 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.558 ' HA ' HG21 ' A' ' 18' ' ' VAL . 0.0 OUTLIER -142.11 -39.38 0.37 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 1.118 . . . . 0.0 110.281 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.19 -2.01 19.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 110.332 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -77.8 3.72 13.54 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 111.029 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.451 ' CG ' ' HG3' ' A' ' 17' ' ' ARG . 0.0 OUTLIER -163.02 46.19 0.13 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 0.0 109.303 179.957 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.456 ' HE1' HH21 ' A' ' 17' ' ' ARG . 0.6 OUTLIER 54.3 18.34 1.83 Allowed 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 107.945 -1.132 . . . . 0.0 107.945 179.955 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.476 ' CD ' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER 38.29 35.26 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 179.984 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -128.53 5.68 5.66 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 109.33 179.925 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.456 HH21 ' HE1' ' A' ' 14' ' ' TRP . 5.1 ptt180 -167.2 30.49 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.6 1.188 . . . . 0.0 110.271 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.558 HG21 ' HA ' ' A' ' 10' ' ' ARG . 3.0 t -80.16 -59.17 3.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 0.0 109.322 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 34.6 m-85 -50.19 -20.43 1.02 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 110.969 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 14.5 t-20 -71.95 -57.88 3.92 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.514 1.134 . . . . 0.0 109.241 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -57.69 -43.5 85.15 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.534 1.146 . . . . 0.0 109.282 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.89 -20.24 8.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.341 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.2 tpt180 -91.52 55.68 2.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.11 . . . . 0.0 110.312 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.549 ' HB3' ' CB ' ' A' ' 30' ' ' HIS . 7.8 m-20 -142.78 -76.78 0.25 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.149 . . . . 0.0 109.273 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.913 HG22 HG12 ' A' ' 26' ' ' ILE . 2.9 mp -146.71 -63.54 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.913 HG12 HG22 ' A' ' 25' ' ' ILE . 27.6 mm -148.36 32.3 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 109.268 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.655 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 2.7 tt0 48.73 35.27 6.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.513 1.133 . . . . 0.0 110.256 179.937 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.655 ' CG ' ' N ' ' A' ' 29' ' ' MET . 4.1 ttt180 -171.03 -87.49 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 110.366 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.667 ' CG ' ' HB ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -38.9 -18.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 111.039 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.655 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.6 OUTLIER -62.84 -28.12 69.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 109.645 179.938 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.8 mt -79.12 -162.7 0.42 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.48 1.112 . . . . 0.0 109.294 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.9 tpp85 -179.94 20.92 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.107 . . . . 0.0 110.303 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.414 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -57.58 -13.12 3.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 110.239 -179.976 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.593 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.6 p90 -89.08 32.05 0.84 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.546 1.154 . . . . 0.0 110.963 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.465 ' HB3' HD13 ' A' ' 36' ' ' LEU . 2.7 tt0 -57.58 -158.91 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.147 . . . . 0.0 110.233 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.82 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -43.17 -26.85 0.18 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.542 1.151 . . . . 0.0 109.266 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.82 ' N ' HD22 ' A' ' 36' ' ' LEU . 2.1 mt . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.59 1.181 . . . . 0.0 109.346 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.286 -0.265 . . . . 0.0 110.286 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.5 pt20 -134.64 50.34 2.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 110.298 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.621 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -94.32 3.13 9.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 109.322 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.729 ' O ' ' CD1' ' A' ' 6' ' ' TRP . 0.8 OUTLIER 79.56 8.74 1.66 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.438 1.086 . . . . 0.0 109.33 -179.942 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.831 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 1.1 mm 35.4 28.56 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.514 1.134 . . . . 0.0 109.309 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.831 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 24.1 m95 -147.57 -48.52 0.17 Allowed 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 4.3 t80 -64.43 -9.69 20.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 111.083 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.467 ' HB2' ' CG2' ' A' ' 3' ' ' ILE . 0.7 OUTLIER -126.39 37.5 4.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 110.263 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -100.63 -22.75 14.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.223 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.614 ' NE ' ' H ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -166.84 -37.0 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.431 1.082 . . . . 0.0 110.295 -179.93 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.614 ' H ' ' NE ' ' A' ' 10' ' ' ARG . 6.2 ttt85 -79.88 49.17 1.03 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 110.253 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -128.21 0.98 5.79 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.522 1.139 . . . . 0.0 111.012 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.409 ' O ' ' N ' ' A' ' 15' ' ' LYS . 0.4 OUTLIER 178.01 51.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.555 1.159 . . . . 0.0 109.344 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . . . . . . . . . 40.4 p90 -72.42 60.23 0.45 Allowed 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 107.907 -1.145 . . . . 0.0 107.907 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.742 ' HB3' HG22 ' A' ' 18' ' ' VAL . 1.5 mttt -130.78 106.98 8.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.24 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -94.34 37.18 1.11 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 109.327 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.763 ' HD2' HG13 ' A' ' 18' ' ' VAL . 0.0 OUTLIER -141.81 -45.91 0.36 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 0.0 110.292 -179.97 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.763 HG13 ' HD2' ' A' ' 17' ' ' ARG . 15.4 m -47.84 -51.62 8.03 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.547 0 O-C-N 124.523 1.139 . . . . 0.0 109.266 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.581 ' CE2' ' O ' ' A' ' 15' ' ' LYS . 7.8 m-85 -48.99 -22.1 0.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 111.027 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.441 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 14.5 t-20 -71.0 -57.9 4.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.563 1.164 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -56.21 -40.53 74.18 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.541 1.151 . . . . 0.0 109.291 -179.958 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.27 -19.62 55.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.8 ttt-85 -91.19 54.39 2.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.575 1.172 . . . . 0.0 110.349 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.868 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.7 OUTLIER -144.03 -78.91 0.2 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 0.0 109.341 -179.967 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 1.01 ' O ' HD13 ' A' ' 26' ' ' ILE . 3.3 mm -144.4 -66.62 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 0.0 109.322 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 1.01 HD13 ' O ' ' A' ' 25' ' ' ILE . 2.9 mm -145.18 44.39 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.449 1.093 . . . . 0.0 109.294 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.672 ' HA ' ' HE2' ' A' ' 30' ' ' HIS . 2.0 tt0 35.97 37.03 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.32 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.663 ' CG ' ' N ' ' A' ' 29' ' ' MET . 0.7 OUTLIER -175.23 -81.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 110.333 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.663 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 10.4 ptm -41.48 -18.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 110.979 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.672 ' HE2' ' HA ' ' A' ' 27' ' ' GLN . 1.3 p80 -64.33 -29.47 70.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.663 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 2.1 mt -78.06 -163.3 0.41 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.555 1.159 . . . . 0.0 109.3 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -179.77 20.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.617 1.198 . . . . 0.0 110.237 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.412 ' NE2' ' H ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -57.75 -12.81 3.29 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 0.0 110.304 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.599 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.5 p90 -89.22 31.55 0.88 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 110.929 -179.925 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.426 ' C ' ' N ' ' A' ' 37' ' ' LEU . 0.9 OUTLIER -57.08 -160.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 0.0 110.341 179.963 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.925 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.62 -29.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.29 179.945 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.925 ' N ' HD13 ' A' ' 36' ' ' LEU . 4.1 pp . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.904 ' HB3' HD11 ' A' ' 3' ' ' ILE . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.284 -0.265 . . . . 0.0 110.284 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.465 ' CG ' ' O ' ' A' ' 2' ' ' GLN . 1.4 pt20 -101.16 58.78 0.89 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 110.294 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.904 HD11 ' HB3' ' A' ' 1' ' ' ARG . 0.1 OUTLIER -94.72 5.58 7.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.27 179.989 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.599 ' HA ' ' CZ2' ' A' ' 6' ' ' TRP . 16.1 mttp -93.54 9.53 36.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 109.293 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.595 ' CG2' ' CB ' ' A' ' 8' ' ' GLN . 8.3 mt -82.21 -78.55 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.557 1.161 . . . . 0.0 109.237 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.599 ' CZ2' ' HA ' ' A' ' 4' ' ' LYS . 3.6 m-90 73.19 -60.09 0.55 Allowed 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 107.959 -1.126 . . . . 0.0 107.959 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -84.88 33.18 0.53 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 110.977 -179.932 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.595 ' CB ' ' CG2' ' A' ' 5' ' ' ILE . 0.2 OUTLIER -179.94 35.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 110.34 179.999 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.424 ' ND2' HD12 ' A' ' 5' ' ' ILE . 0.4 OUTLIER -121.9 89.02 3.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 -179.957 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.452 ' HD2' ' N ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -166.06 -36.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 110.287 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.442 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 21.1 ttt180 -78.43 4.1 14.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.133 . . . . 0.0 110.253 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 26.1 ptm -78.76 4.61 13.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.478 1.111 . . . . 0.0 110.972 -179.923 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.437 ' C ' ' N ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -166.16 43.38 0.06 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.327 179.972 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.431 ' CE3' ' N ' ' A' ' 14' ' ' TRP . 0.9 OUTLIER 50.12 21.27 0.73 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.58 1.175 . . . . 0.0 108.011 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.643 ' HB3' HG23 ' A' ' 18' ' ' VAL . 22.0 mttt 73.03 126.7 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.449 1.093 . . . . 0.0 109.305 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.83 6.87 29.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.26 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -113.83 -17.33 12.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 110.264 -179.917 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.643 HG23 ' HB3' ' A' ' 15' ' ' LYS . 4.1 t -61.4 -57.01 14.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 109.316 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 14.0 m-85 -48.11 -21.2 0.44 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.95 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.439 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 22.2 t-20 -60.95 -63.14 1.4 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.449 1.093 . . . . 0.0 109.301 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.415 ' C ' ' N ' ' A' ' 23' ' ' ARG . 13.4 m-20 -86.54 -39.26 16.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.397 179.939 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.438 ' HB2' HG13 ' A' ' 18' ' ' VAL . . . -47.33 -23.88 0.66 Allowed 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.48 1.112 . . . . 0.0 109.311 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.507 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -88.64 54.21 2.96 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.547 1.154 . . . . 0.0 110.271 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.841 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.9 OUTLIER -141.1 -77.24 0.29 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 109.329 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.962 HG22 HD12 ' A' ' 26' ' ' ILE . 9.4 mm -143.62 -60.59 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.564 1.165 . . . . 0.0 109.332 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.987 HD13 ' SD ' ' A' ' 29' ' ' MET . 3.3 mp -155.08 29.89 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.361 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.645 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 9.1 tt0 49.3 31.97 4.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 110.312 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.657 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.6 ttt-85 -164.94 -86.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.59 1.181 . . . . 0.0 110.299 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.987 ' SD ' HD13 ' A' ' 26' ' ' ILE . 5.8 ptm -45.24 -13.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 111.034 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.575 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 7.6 p-80 -71.98 -26.53 62.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 109.631 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.424 ' HG ' ' NE2' ' A' ' 30' ' ' HIS . 7.8 mt -85.34 -167.12 1.72 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 109.276 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.473 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -179.72 23.08 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.579 1.174 . . . . 0.0 110.318 -179.959 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.829 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -74.44 -6.48 48.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 110.232 -179.865 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 8.0 m-85 -64.19 -10.13 21.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.431 1.082 . . . . 0.0 111.001 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -72.63 -17.66 61.65 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 110.343 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.719 HD23 ' O ' ' A' ' 33' ' ' GLN . 1.5 pp -84.81 -36.0 21.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.386 179.94 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.451 HD22 ' HA ' ' A' ' 37' ' ' LEU . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.155 . . . . 0.0 109.31 179.925 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.325 -0.25 . . . . 0.0 110.325 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 84.9 mt-30 39.28 51.54 2.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.096 . . . . 0.0 110.286 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.633 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -93.55 1.48 9.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.49 1.119 . . . . 0.0 109.304 179.971 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.55 ' HA ' ' CE2' ' A' ' 6' ' ' TRP . 2.2 mttt -123.66 9.21 8.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 109.281 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.555 HG22 ' CB ' ' A' ' 8' ' ' GLN . 2.2 mm -96.83 35.72 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 109.278 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.55 ' CE2' ' HA ' ' A' ' 4' ' ' LYS . 1.2 m-90 -42.61 -38.01 1.87 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.532 1.145 . . . . 0.0 108.024 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.462 ' O ' ' CB ' ' A' ' 8' ' ' GLN . 21.8 t80 -86.36 41.97 0.97 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 111.047 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.555 ' CB ' HG22 ' A' ' 5' ' ' ILE . 0.0 OUTLIER 164.01 42.51 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.523 1.139 . . . . 0.0 110.311 179.984 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -112.02 101.2 9.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.416 1.073 . . . . 0.0 109.298 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.472 ' HG3' ' CB ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER -170.26 -37.42 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 110.322 179.971 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.451 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 28.4 ttp180 68.11 -56.44 0.49 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 110.304 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.418 ' N ' ' O ' ' A' ' 10' ' ' ARG . 8.7 ttt -71.22 5.46 2.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 0.0 110.953 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.472 ' CB ' ' HG3' ' A' ' 10' ' ' ARG . 1.3 mttm -143.56 29.44 1.41 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 -179.928 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.668 ' N ' ' HE3' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -84.63 53.28 2.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.158 . . . . 0.0 107.981 -179.934 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.435 ' O ' HG22 ' A' ' 18' ' ' VAL . 8.3 mttt -88.2 13.64 11.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.441 1.088 . . . . 0.0 109.305 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.65 57.6 4.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.128 . . . . 0.0 109.327 179.935 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.486 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER 168.77 -31.49 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 110.364 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.515 HG23 ' N ' ' A' ' 19' ' ' PHE . 34.6 m -47.83 -52.9 5.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.388 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.515 ' N ' HG23 ' A' ' 18' ' ' VAL . 13.3 m-85 -49.65 -21.34 1.01 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 110.985 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.486 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 16.4 t-20 -70.41 -58.52 3.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 109.261 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.42 ' HB2' ' NE2' ' A' ' 27' ' ' GLN . 1.7 m-20 -72.88 -9.46 58.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 109.31 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.495 ' HB3' ' HA ' ' A' ' 19' ' ' PHE . . . -80.23 -19.95 45.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.472 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -92.26 51.25 1.75 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.328 -179.963 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.853 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.4 OUTLIER -134.83 -76.86 0.46 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.353 1.033 . . . . 0.0 109.301 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.853 HD13 ' O ' ' A' ' 24' ' ' ASP . 5.0 mm -144.14 -61.41 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.327 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 1.024 HD13 ' SD ' ' A' ' 29' ' ' MET . 3.0 mp -155.59 34.6 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.726 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 2.2 tt0 46.82 35.7 3.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 110.268 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.65 ' CG ' ' N ' ' A' ' 29' ' ' MET . 4.3 ttt180 -172.8 -88.03 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.531 1.144 . . . . 0.0 110.383 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 1.024 ' SD ' HD13 ' A' ' 26' ' ' ILE . 5.5 ptp -41.9 -15.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 111.03 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.726 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.2 OUTLIER -67.39 -24.31 65.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.573 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.528 HD22 ' NE2' ' A' ' 33' ' ' GLN . 7.4 mt -92.39 -166.92 1.64 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.275 -179.923 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 179.66 24.89 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 110.292 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.888 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -82.21 -4.76 57.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.592 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 6.0 p90 -89.16 32.17 0.85 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.545 1.153 . . . . 0.0 110.949 -179.938 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.475 ' HB3' HD13 ' A' ' 36' ' ' LEU . 2.8 tt0 -57.58 -158.64 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.484 1.115 . . . . 0.0 110.294 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.807 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -42.49 -27.32 0.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 109.314 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.807 ' N ' HD22 ' A' ' 36' ' ' LEU . 3.9 pp . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.4 mtt85 . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 110.317 -0.253 . . . . 0.0 110.317 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 92.4 mt-30 62.32 49.34 4.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 0.0 110.247 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.764 HG22 ' CZ3' ' A' ' 6' ' ' TRP . 0.1 OUTLIER -89.51 -3.51 10.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.452 1.095 . . . . 0.0 109.332 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.668 ' O ' ' C ' ' A' ' 5' ' ' ILE . 4.6 mttt 58.51 20.99 8.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.42 1.075 . . . . 0.0 109.345 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.78 HG22 ' O ' ' A' ' 5' ' ' ILE . 45.8 mt 13.34 66.26 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.764 ' CZ3' HG22 ' A' ' 3' ' ' ILE . 4.2 m-90 -66.62 -38.62 87.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.146 . . . . 0.0 107.989 -179.953 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 10.0 t80 -85.15 42.08 0.92 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 0.0 111.019 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.577 ' HB2' HG23 ' A' ' 5' ' ' ILE . 3.0 mt-30 172.9 39.24 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.515 1.134 . . . . 0.0 110.326 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.418 ' N ' ' HD2' ' A' ' 10' ' ' ARG . 0.4 OUTLIER -127.22 90.85 3.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 109.286 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.451 ' HD2' ' N ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -168.34 -36.61 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.568 1.168 . . . . 0.0 110.303 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.441 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -66.79 -9.06 33.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 110.256 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -70.36 -4.81 24.07 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.509 1.131 . . . . 0.0 110.963 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 173.21 77.48 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.55 1.156 . . . . 0.0 109.3 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . . . . . . . . . 28.6 p90 -89.79 15.35 9.91 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.518 1.136 . . . . 0.0 107.949 -179.931 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.408 ' O ' ' CE2' ' A' ' 19' ' ' PHE . 0.4 OUTLIER -114.59 65.43 0.67 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.513 1.133 . . . . 0.0 109.333 179.975 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -86.83 10.12 17.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.531 1.144 . . . . 0.0 109.283 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.2 mmt180 -109.4 -19.95 13.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.141 . . . . 0.0 110.331 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.599 HG13 ' NE2' ' A' ' 27' ' ' GLN . 5.2 t -66.73 -58.13 7.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.263 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.804 ' HA ' ' HB3' ' A' ' 22' ' ' ALA . 37.4 m-85 -47.53 -21.55 0.36 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.44 1.088 . . . . 0.0 110.978 -179.942 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.473 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 13.3 t-20 -64.2 -53.96 41.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.582 1.176 . . . . 0.0 109.321 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -87.16 -19.43 28.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 109.291 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.804 ' HB3' ' HA ' ' A' ' 19' ' ' PHE . . . -62.33 -22.42 66.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.326 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.473 ' CG ' ' O ' ' A' ' 20' ' ' ASN . 2.7 ptt85 -91.39 52.41 2.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 110.374 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.861 ' O ' HD13 ' A' ' 25' ' ' ILE . 9.2 m-20 -135.09 -75.95 0.45 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.428 1.08 . . . . 0.0 109.319 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.861 HD13 ' O ' ' A' ' 24' ' ' ASP . 5.5 mm -143.38 -62.61 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.586 1.179 . . . . 0.0 109.254 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 1.016 HD13 ' SD ' ' A' ' 29' ' ' MET . 1.4 mp -158.86 49.23 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.536 1.148 . . . . 0.0 109.3 -179.945 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.731 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 5.1 tt0 32.27 41.17 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 110.38 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.681 ' CG ' ' N ' ' A' ' 29' ' ' MET . 3.8 ttt180 -171.47 -86.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 110.354 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 1.016 ' SD ' HD13 ' A' ' 26' ' ' ILE . 7.6 ptm -43.75 -14.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.963 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.731 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -69.75 -22.26 63.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.454 1.096 . . . . 0.0 109.557 -179.934 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.461 ' HG ' ' CE1' ' A' ' 30' ' ' HIS . 6.7 mt -92.82 -166.47 1.54 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 109.395 179.924 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.472 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER 179.9 23.33 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.458 1.099 . . . . 0.0 110.348 179.961 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.845 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -72.85 -8.37 55.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.295 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 9.7 m-85 -82.41 41.44 0.7 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 110.964 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.475 ' HB3' HD13 ' A' ' 36' ' ' LEU . 3.0 tt0 -57.96 -157.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 110.333 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.824 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -42.92 -27.04 0.16 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.354 179.974 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.824 ' N ' HD22 ' A' ' 36' ' ' LEU . 3.9 pp . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.311 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 56.1 mtt180 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 110.342 -0.244 . . . . 0.0 110.342 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 24.2 mt-30 38.97 67.68 0.41 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.459 1.099 . . . . 0.0 110.269 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.618 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -93.34 2.35 8.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 109.307 -179.956 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.06 6.95 46.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.48 1.112 . . . . 0.0 109.289 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.597 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 12.6 mt -79.01 -11.99 13.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.551 1.157 . . . . 0.0 109.228 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.597 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 15.4 m95 -128.54 -47.2 1.29 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.56 1.162 . . . . 0.0 108.025 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 11.9 m-85 -69.09 -5.75 24.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 110.958 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.33 21.85 5.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.394 1.059 . . . . 0.0 110.343 179.928 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -68.47 -57.68 5.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.319 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.617 ' O ' ' CD1' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -123.69 -2.19 8.38 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.419 1.074 . . . . 0.0 110.278 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.554 ' O ' ' CB ' ' A' ' 12' ' ' MET . 6.0 tpt180 -86.04 121.33 28.51 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.57 1.168 . . . . 0.0 110.305 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.554 ' CB ' ' O ' ' A' ' 11' ' ' ARG . 0.7 OUTLIER 85.32 -0.99 0.81 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 111.031 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.413 ' O ' ' N ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -147.27 18.34 1.21 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.452 1.095 . . . . 0.0 109.39 179.975 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.617 ' CD1' ' O ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -70.63 60.8 0.23 Allowed 'General case' 0 C--N 1.326 -0.45 0 N-CA-C 107.999 -1.112 . . . . 0.0 107.999 -179.953 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.498 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 0.7 OUTLIER -174.76 -172.1 0.61 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.501 ' O ' ' CB ' ' A' ' 17' ' ' ARG . 1.1 tttp 87.7 -46.46 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.501 ' CB ' ' O ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER 84.26 7.79 0.55 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.105 . . . . 0.0 110.345 -179.93 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.737 HG23 HE22 ' A' ' 27' ' ' GLN . 4.0 p -48.23 -58.24 1.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.286 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.577 ' H ' HG13 ' A' ' 18' ' ' VAL . 21.9 m-85 -52.23 -19.34 1.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.143 . . . . 0.0 111.009 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.497 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 14.4 t-20 -73.31 -57.6 3.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.095 . . . . 0.0 109.264 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -75.99 -17.39 59.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.323 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.506 ' HB3' ' HA ' ' A' ' 19' ' ' PHE . . . -68.4 -19.82 64.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 179.942 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.488 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -94.14 49.28 1.3 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.391 1.057 . . . . 0.0 110.315 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.794 ' O ' HD12 ' A' ' 25' ' ' ILE . 1.7 m-20 -131.0 -74.99 0.53 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.431 1.082 . . . . 0.0 109.316 -179.944 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.794 HD12 ' O ' ' A' ' 24' ' ' ASP . 0.5 OUTLIER -161.53 -65.56 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.358 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.689 HG22 ' O ' ' A' ' 26' ' ' ILE . 22.3 mm -129.02 17.74 2.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.517 1.136 . . . . 0.0 109.285 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.737 HE22 HG23 ' A' ' 18' ' ' VAL . 13.8 tt0 55.42 21.13 4.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 110.303 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.657 ' CG ' ' N ' ' A' ' 29' ' ' MET . 1.5 ttt85 -166.41 -84.04 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.523 1.14 . . . . 0.0 110.287 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.657 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -44.48 -13.33 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.973 179.949 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.636 ' CG ' ' HB3' ' A' ' 24' ' ' ASP . 7.6 p-80 -71.1 -27.4 63.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 1.163 . . . . 0.0 109.616 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.468 HD23 ' HA ' ' A' ' 31' ' ' LEU . 7.6 mt -84.9 -166.54 1.51 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.339 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.469 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.6 OUTLIER -179.1 22.84 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.548 1.155 . . . . 0.0 110.228 -179.969 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.836 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -74.52 -6.35 47.96 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.509 1.13 . . . . 0.0 110.309 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.446 ' CE2' ' HG3' ' A' ' 32' ' ' ARG . 9.6 p90 -71.63 -7.62 48.98 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.586 1.179 . . . . 0.0 110.964 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.52 ' C ' ' H ' ' A' ' 37' ' ' LEU . 1.9 tt0 -77.12 163.35 26.69 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.436 1.085 . . . . 0.0 110.321 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 1.041 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 75.14 -38.4 0.37 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.515 1.134 . . . . 0.0 109.251 179.956 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.744 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.9 mt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.25 -179.948 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 5.6 ptp180 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.356 -0.239 . . . . 0.0 110.356 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 41.3 mt-30 60.39 51.55 5.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.454 1.096 . . . . 0.0 110.252 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.626 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -94.47 2.12 9.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.329 179.943 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.538 ' HA ' ' CE2' ' A' ' 6' ' ' TRP . 0.7 OUTLIER -89.86 3.52 52.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 109.334 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.653 HG22 ' CB ' ' A' ' 8' ' ' GLN . 3.2 mm -92.03 45.8 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.48 1.113 . . . . 0.0 109.345 179.922 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.538 ' CE2' ' HA ' ' A' ' 4' ' ' LYS . 1.3 m-90 -52.68 -22.32 5.02 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.003 -1.11 . . . . 0.0 108.003 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.403 ' N ' ' C ' ' A' ' 5' ' ' ILE . 9.8 m-85 -87.3 24.7 1.54 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 1.162 . . . . 0.0 111.034 179.926 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.653 ' CB ' HG22 ' A' ' 5' ' ' ILE . 26.3 tt0 -163.75 28.65 0.08 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.431 1.082 . . . . 0.0 110.248 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -140.8 48.9 1.7 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.521 1.138 . . . . 0.0 109.324 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.504 ' HG2' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -126.63 -34.42 2.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 110.247 -179.913 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.504 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 0.4 OUTLIER -57.7 -16.49 11.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.424 1.077 . . . . 0.0 110.279 -179.959 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 3.0 mtt -79.15 5.09 12.91 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.514 1.134 . . . . 0.0 111.014 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.82 -65.94 0.96 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.115 . . . . 0.0 109.319 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.46 ' CZ3' ' O ' ' A' ' 10' ' ' ARG . 0.2 OUTLIER -79.56 57.26 2.39 Favored 'General case' 0 C--N 1.324 -0.509 0 N-CA-C 107.946 -1.131 . . . . 0.0 107.946 -179.957 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.706 ' NZ ' ' HE ' ' A' ' 17' ' ' ARG . 10.2 mttm -111.3 114.68 28.03 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 109.305 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.3 mttt -101.77 19.23 18.59 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.542 1.151 . . . . 0.0 109.27 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.706 ' HE ' ' NZ ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -134.04 8.51 3.77 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.482 1.114 . . . . 0.0 110.299 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.543 HG13 ' N ' ' A' ' 19' ' ' PHE . 9.3 p -99.18 -53.82 7.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.251 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.543 ' N ' HG13 ' A' ' 18' ' ' VAL . 14.7 m-85 -54.53 -18.49 4.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.592 1.183 . . . . 0.0 111.039 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 22.2 t-20 -62.32 -63.5 1.22 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 0.0 109.295 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.437 ' C ' ' N ' ' A' ' 23' ' ' ARG . 0.2 OUTLIER -87.03 -41.61 13.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.565 1.166 . . . . 0.0 109.307 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.478 ' CB ' ' O ' ' A' ' 18' ' ' VAL . . . -43.92 -26.3 0.26 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.392 1.058 . . . . 0.0 109.286 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.437 ' N ' ' C ' ' A' ' 21' ' ' ASP . 2.0 ttt85 -88.93 54.3 2.96 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.568 1.167 . . . . 0.0 110.326 179.929 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.867 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.7 OUTLIER -144.82 -78.0 0.2 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.28 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 1.0 HG22 HD12 ' A' ' 26' ' ' ILE . 8.4 mm -145.2 -62.12 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 1.0 HD12 HG22 ' A' ' 25' ' ' ILE . 2.0 mp -153.45 46.34 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.148 . . . . 0.0 109.275 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.619 ' HA ' ' HE1' ' A' ' 30' ' ' HIS . 7.2 tt0 23.91 47.72 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.53 1.144 . . . . 0.0 110.309 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.697 ' O ' ' N ' ' A' ' 30' ' ' HIS . 0.3 OUTLIER 175.92 -69.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 110.308 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.76 ' SD ' HG21 ' A' ' 25' ' ' ILE . 2.7 ppp? -33.98 -23.55 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 1.099 . . . . 0.0 110.954 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.697 ' N ' ' O ' ' A' ' 28' ' ' ARG . 2.0 m80 -60.47 -33.24 72.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.664 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.834 HD12 ' H ' ' A' ' 33' ' ' GLN . 0.2 OUTLIER -55.69 -163.1 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 179.965 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.502 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER 174.85 25.3 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.436 1.085 . . . . 0.0 110.245 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.834 ' H ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -71.55 -7.93 50.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 110.271 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.621 ' CE2' ' NH2' ' A' ' 28' ' ' ARG . 1.5 m-85 -66.21 -24.58 66.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.107 . . . . 0.0 111.003 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.637 ' O ' HD23 ' A' ' 36' ' ' LEU . 0.5 OUTLIER -71.37 157.5 37.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.557 1.16 . . . . 0.0 110.283 -179.975 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.637 HD23 ' O ' ' A' ' 35' ' ' GLU . 0.2 OUTLIER 83.09 -38.48 0.09 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.445 1.09 . . . . 0.0 109.376 -179.961 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.49 ' N ' ' HG ' ' A' ' 36' ' ' LEU . 2.2 mt . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.397 1.061 . . . . 0.0 109.308 179.926 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.859 HH21 ' HE ' ' A' ' 28' ' ' ARG . 1.8 ttt180 . . . . . 0 N--CA 1.452 -0.362 0 N-CA-C 110.32 -0.252 . . . . 0.0 110.32 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.462 ' HB2' HD11 ' A' ' 5' ' ' ILE . 13.1 pt20 -177.78 48.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.577 1.173 . . . . 0.0 110.217 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.65 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -97.68 2.97 10.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.265 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.493 ' O ' ' CB ' ' A' ' 8' ' ' GLN . 0.0 OUTLIER -102.94 11.9 36.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 -179.993 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.462 HD11 ' HB2' ' A' ' 2' ' ' GLN . 85.8 mt -58.79 -90.9 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.459 1.099 . . . . 0.0 109.261 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.729 ' HA ' HH21 ' A' ' 10' ' ' ARG . 0.1 OUTLIER -71.97 148.07 46.33 Favored 'General case' 0 C--N 1.324 -0.52 0 N-CA-C 107.942 -1.132 . . . . 0.0 107.942 -179.926 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.799 ' H ' ' NH2' ' A' ' 10' ' ' ARG . 0.5 OUTLIER 75.72 -5.48 2.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 111.002 179.957 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.493 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 6.6 mt-30 -141.23 12.88 2.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.427 1.079 . . . . 0.0 110.322 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -95.7 -59.44 1.87 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.464 1.103 . . . . 0.0 109.298 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.799 ' NH2' ' H ' ' A' ' 7' ' ' PHE . 0.0 OUTLIER -123.22 -3.18 8.5 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.406 1.067 . . . . 0.0 110.268 -179.932 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.516 ' O ' ' CB ' ' A' ' 12' ' ' MET . 3.5 tpm_? -87.37 119.18 27.38 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.454 1.096 . . . . 0.0 110.3 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.516 ' CB ' ' O ' ' A' ' 11' ' ' ARG . 0.2 OUTLIER 82.06 0.56 1.44 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 110.959 179.972 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.49 ' C ' ' N ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -115.67 -25.47 7.82 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.582 1.176 . . . . 0.0 109.309 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.454 ' O ' ' O ' ' A' ' 15' ' ' LYS . 4.4 m95 43.1 26.08 0.07 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.117 . . . . 0.0 108.09 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.496 ' O ' ' CD ' ' A' ' 16' ' ' LYS . 42.8 pttt 43.16 94.68 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.524 1.14 . . . . 0.0 109.365 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.496 ' CD ' ' O ' ' A' ' 15' ' ' LYS . 0.1 OUTLIER 172.11 -31.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 109.279 -179.956 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.453 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -104.55 -26.12 12.49 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 110.281 -179.956 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.499 HG13 ' N ' ' A' ' 19' ' ' PHE . 7.3 p -46.38 -53.81 2.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.573 1.17 . . . . 0.0 109.295 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.499 ' N ' HG13 ' A' ' 18' ' ' VAL . 34.5 m-85 -49.16 -21.74 0.83 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.543 1.152 . . . . 0.0 110.969 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.453 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 13.0 t-20 -74.85 -55.56 5.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.576 1.173 . . . . 0.0 109.327 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 56.2 m-20 -50.68 -60.12 3.37 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.348 179.945 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.922 ' HB2' ' OE1' ' A' ' 27' ' ' GLN . . . -56.21 -18.93 11.7 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.537 1.148 . . . . 0.0 109.34 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.474 ' CG ' ' O ' ' A' ' 19' ' ' PHE . 14.1 mmt-85 -92.16 43.83 1.15 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 110.245 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.718 ' CB ' ' CE1' ' A' ' 30' ' ' HIS . 0.8 OUTLIER -118.07 -78.13 0.58 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.481 1.113 . . . . 0.0 109.278 180.0 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.852 HG22 ' CD1' ' A' ' 26' ' ' ILE . 2.0 mp -161.74 -48.46 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.465 1.103 . . . . 0.0 109.321 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.852 ' CD1' HG22 ' A' ' 25' ' ' ILE . 0.3 OUTLIER -129.65 13.32 2.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 109.259 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.922 ' OE1' ' HB2' ' A' ' 22' ' ' ALA . 9.3 tt0 61.03 13.35 4.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 110.329 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.859 ' HE ' HH21 ' A' ' 1' ' ' ARG . 0.3 OUTLIER 169.19 -71.17 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 110.253 179.998 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.662 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -43.27 -13.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 111.003 179.998 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.718 ' CE1' ' CB ' ' A' ' 24' ' ' ASP . 7.5 p-80 -70.64 -26.57 63.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.62 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.725 HD22 ' O ' ' A' ' 28' ' ' ARG . 1.7 pt? -56.93 -162.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.513 ' N ' ' HG ' ' A' ' 31' ' ' LEU . 0.1 OUTLIER -179.04 16.69 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.429 1.08 . . . . 0.0 110.343 179.957 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.688 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -43.61 -20.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.556 1.16 . . . . 0.0 110.288 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.48 ' N ' ' C ' ' A' ' 32' ' ' ARG . 17.3 m-85 -75.33 51.42 0.56 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 111.028 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.441 ' C ' ' N ' ' A' ' 37' ' ' LEU . 3.7 tt0 -66.5 -158.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 0.0 110.303 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.906 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.49 -29.02 0.08 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.156 . . . . 0.0 109.305 179.948 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.906 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.3 mt . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 109.228 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.345 -0.242 . . . . 0.0 110.345 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.468 ' HB3' ' CD1' ' A' ' 5' ' ' ILE . 42.7 mt-30 63.5 60.49 1.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 110.356 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.651 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -95.27 2.83 9.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.449 1.093 . . . . 0.0 109.268 -179.948 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.581 ' HA ' ' CZ2' ' A' ' 6' ' ' TRP . 0.1 OUTLIER -92.37 5.68 49.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.259 -179.947 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.833 HG22 ' HB3' ' A' ' 8' ' ' GLN . 8.0 mt -100.68 48.45 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.118 . . . . 0.0 109.255 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.581 ' CZ2' ' HA ' ' A' ' 4' ' ' LYS . 0.9 OUTLIER -59.71 -57.48 12.73 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.477 1.111 . . . . 0.0 108.006 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.404 ' C ' ' O ' ' A' ' 6' ' ' TRP . 0.7 OUTLIER -37.03 -29.72 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.45 1.093 . . . . 0.0 110.972 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.833 ' HB3' HG22 ' A' ' 5' ' ' ILE . 23.9 tt0 -112.46 -123.54 0.28 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.502 1.126 . . . . 0.0 110.33 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.505 ' OD1' ' CD ' ' A' ' 10' ' ' ARG . 2.4 t-20 66.27 -67.62 0.15 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 109.334 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.528 ' HG2' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -171.24 -33.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.58 1.175 . . . . 0.0 110.272 179.974 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.574 ' C ' ' H ' ' A' ' 13' ' ' LYS . 4.0 tpm_? 36.25 33.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.287 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.496 ' O ' ' CB ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER 47.74 9.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.609 1.193 . . . . 0.0 111.01 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.574 ' H ' ' C ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 87.45 40.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.11 . . . . 0.0 109.232 179.943 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.627 ' CE3' ' N ' ' A' ' 14' ' ' TRP . 0.0 OUTLIER 71.8 7.65 5.93 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.947 -1.131 . . . . 0.0 107.947 179.94 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.542 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 19.3 tttm -50.36 148.6 3.53 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.547 1.154 . . . . 0.0 109.312 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.542 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 1.3 ttmt 90.37 -22.12 0.11 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 0.0 109.34 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.445 ' O ' ' N ' ' A' ' 20' ' ' ASN . 5.6 mtt180 77.17 32.49 0.46 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.423 1.077 . . . . 0.0 110.27 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.549 HG23 ' H ' ' A' ' 19' ' ' PHE . 0.0 OUTLIER -41.84 -71.01 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.442 1.089 . . . . 0.0 109.296 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.549 ' H ' HG23 ' A' ' 18' ' ' VAL . 39.7 m-85 -47.37 -20.59 0.22 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.986 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.445 ' N ' ' O ' ' A' ' 17' ' ' ARG . 10.9 t-20 -82.22 -52.44 6.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 109.302 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -52.76 -55.17 24.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.316 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.46 -18.67 52.84 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 109.25 -179.942 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.486 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -91.83 53.11 2.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 110.3 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.505 ' HB3' ' CB ' ' A' ' 30' ' ' HIS . 2.4 m-20 -141.58 -79.28 0.25 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.118 . . . . 0.0 109.257 179.943 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 1.009 HG22 HG12 ' A' ' 26' ' ' ILE . 4.1 mp -146.54 -63.88 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.242 -179.931 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 1.009 HG12 HG22 ' A' ' 25' ' ' ILE . 17.1 mm -144.59 32.48 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.088 . . . . 0.0 109.311 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.71 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 8.3 tt0 45.42 36.15 2.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 0.0 110.277 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.662 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.6 ttt-85 -170.57 -89.84 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.499 1.124 . . . . 0.0 110.29 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.662 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -38.88 -17.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.133 . . . . 0.0 111.007 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.71 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.5 OUTLIER -63.53 -27.55 69.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.427 1.08 . . . . 0.0 109.592 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.9 mt -80.24 -162.94 0.49 Allowed 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.422 1.076 . . . . 0.0 109.278 -179.924 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.565 ' HD2' ' N ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -178.83 15.14 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.522 1.139 . . . . 0.0 110.307 -179.966 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.484 ' CD ' ' N ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -51.81 -14.04 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.559 1.162 . . . . 0.0 110.31 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.553 ' O ' ' CG ' ' A' ' 34' ' ' TYR . 0.7 OUTLIER -85.29 31.0 0.58 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.48 1.113 . . . . 0.0 110.998 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.482 ' HB3' HD13 ' A' ' 36' ' ' LEU . 3.6 tt0 -57.81 -158.43 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.423 1.077 . . . . 0.0 110.246 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.817 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -43.24 -26.8 0.19 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.428 1.08 . . . . 0.0 109.292 -179.968 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.817 ' N ' HD22 ' A' ' 36' ' ' LEU . 2.3 mt . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.281 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.8 pt20 -124.48 65.07 1.08 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 110.282 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.692 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -98.85 8.8 7.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.493 1.121 . . . . 0.0 109.289 -179.982 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.596 ' HA ' ' CZ3' ' A' ' 6' ' ' TRP . 4.8 tttp 93.95 -10.1 0.13 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.56 1.163 . . . . 0.0 109.304 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.465 ' C ' ' N ' ' A' ' 7' ' ' PHE . 2.7 mt -116.89 19.76 6.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.54 1.15 . . . . 0.0 109.28 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.596 ' CZ3' ' HA ' ' A' ' 4' ' ' LYS . 21.3 p90 -38.15 -33.51 0.09 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.579 1.174 . . . . 0.0 108.022 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.465 ' N ' ' C ' ' A' ' 5' ' ' ILE . 9.6 t80 -81.17 40.01 0.53 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.554 1.158 . . . . 0.0 110.974 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.687 ' HA ' HH21 ' A' ' 10' ' ' ARG . 0.0 OUTLIER 169.89 38.48 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.274 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.506 ' OD1' ' CD1' ' A' ' 3' ' ' ILE . 27.8 m120 -128.36 26.48 5.69 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.508 1.13 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.687 HH21 ' HA ' ' A' ' 8' ' ' GLN . 0.0 OUTLIER -128.12 -35.99 1.99 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 110.291 179.956 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.472 ' HB2' ' CZ ' ' A' ' 10' ' ' ARG . 1.1 ttm180 -54.71 -18.73 4.99 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.57 1.169 . . . . 0.0 110.245 -179.942 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 4.8 ttm -75.0 1.57 12.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.42 1.075 . . . . 0.0 111.012 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.442 ' CE ' HG21 ' A' ' 18' ' ' VAL . 0.0 OUTLIER -179.36 67.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.301 -179.993 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -80.95 54.17 2.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 107.98 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -168.87 101.78 0.39 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.467 1.104 . . . . 0.0 109.361 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 6.4 tttt -92.25 34.63 1.03 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 109.249 -179.929 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 14.2 mtt180 -123.55 -2.12 8.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 110.38 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.442 HG21 ' CE ' ' A' ' 13' ' ' LYS . 1.0 OUTLIER -54.71 -40.69 52.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.442 1.089 . . . . 0.0 109.315 -179.933 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 15.7 m-85 -64.15 -18.58 64.6 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.518 1.136 . . . . 0.0 111.029 179.947 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 12.1 t-20 -81.02 -54.28 5.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 1.101 . . . . 0.0 109.283 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.596 ' O ' ' CE1' ' A' ' 30' ' ' HIS . 73.4 m-20 -54.65 -48.61 72.12 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.127 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.76 -18.66 13.43 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 9.4 ttt85 -93.29 52.0 1.71 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.548 1.155 . . . . 0.0 110.322 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.891 ' O ' HD13 ' A' ' 25' ' ' ILE . 1.9 m-20 -133.7 -73.65 0.49 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.443 1.09 . . . . 0.0 109.304 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.891 HD13 ' O ' ' A' ' 24' ' ' ASP . 3.7 mm -143.15 -61.52 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.46 1.1 . . . . 0.0 109.281 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.853 HG22 ' O ' ' A' ' 26' ' ' ILE . 1.5 mp -161.59 60.02 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.301 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.818 ' HA ' ' CE1' ' A' ' 30' ' ' HIS . 5.7 tt0 26.37 49.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.313 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.702 ' O ' ' N ' ' A' ' 30' ' ' HIS . 2.4 ttt180 -177.92 -75.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.152 . . . . 0.0 110.318 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.841 ' SD ' HD13 ' A' ' 26' ' ' ILE . 0.9 OUTLIER -34.73 -21.85 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.496 1.123 . . . . 0.0 110.995 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.818 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 0.2 OUTLIER -61.53 -34.52 75.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.452 1.095 . . . . 0.0 109.561 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.53 ' N ' ' O ' ' A' ' 28' ' ' ARG . 2.0 mt -75.17 -163.19 0.22 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 109.341 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.77 20.86 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.536 1.147 . . . . 0.0 110.304 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.414 ' NE2' ' H ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -57.7 -12.83 3.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.558 1.161 . . . . 0.0 110.269 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.52 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.8 p90 -88.81 24.65 1.98 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 111.024 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.456 ' C ' ' N ' ' A' ' 37' ' ' LEU . 1.6 tt0 -57.53 -159.01 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.5 1.125 . . . . 0.0 110.32 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.796 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.22 -29.07 0.07 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.796 ' N ' HD13 ' A' ' 36' ' ' LEU . 2.1 mt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.395 1.059 . . . . 0.0 109.267 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.337 -0.246 . . . . 0.0 110.337 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.404 ' HB3' ' CG1' ' A' ' 5' ' ' ILE . 10.7 mt-30 -141.12 49.99 1.64 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.317 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.626 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -93.95 1.66 9.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.513 1.133 . . . . 0.0 109.263 180.0 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -104.73 12.94 32.22 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.543 1.152 . . . . 0.0 109.31 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.499 ' CG2' ' HB2' ' A' ' 8' ' ' GLN . 8.4 mm -74.33 -17.48 16.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 0.0 109.315 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . . . . . . . . . 2.1 m-90 67.42 -74.49 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.988 -1.116 . . . . 0.0 107.988 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.453 ' N ' ' O ' ' A' ' 5' ' ' ILE . 3.5 m-85 -58.63 -15.02 9.77 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.461 1.1 . . . . 0.0 110.988 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.499 ' HB2' ' CG2' ' A' ' 5' ' ' ILE . 0.2 OUTLIER -105.67 23.89 13.13 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 110.305 -179.948 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.486 HD21 HG22 ' A' ' 3' ' ' ILE . 0.5 OUTLIER -118.33 84.59 2.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.093 . . . . 0.0 109.351 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.473 ' HD3' ' N ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -141.12 -42.07 0.38 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 0.0 110.312 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.9 ttt-85 -55.05 -18.65 5.58 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.442 1.089 . . . . 0.0 110.285 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 27.4 ptm -88.29 20.29 3.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 111.019 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.591 ' HB3' ' CZ3' ' A' ' 14' ' ' TRP . 2.2 tppm? -116.95 -37.69 3.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.255 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.611 ' CE3' ' N ' ' A' ' 14' ' ' TRP . 0.1 OUTLIER -67.31 66.87 0.07 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.525 1.141 . . . . 0.0 108.04 179.979 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.501 ' N ' ' O ' ' A' ' 13' ' ' LYS . 0.1 OUTLIER 77.55 92.93 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.276 179.977 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.27 -11.23 12.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.153 . . . . 0.0 109.369 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.426 ' O ' ' N ' ' A' ' 20' ' ' ASN . 2.2 mtt180 -110.86 -11.56 14.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 0.0 110.306 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.587 HG23 ' OE1' ' A' ' 27' ' ' GLN . 4.3 p -46.01 -55.15 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.438 1.086 . . . . 0.0 109.286 179.926 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.479 ' H ' HG13 ' A' ' 18' ' ' VAL . 13.7 m-85 -49.6 -21.23 0.94 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 111.028 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.434 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 10.6 t-20 -82.49 -52.3 6.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 0.0 109.286 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -77.85 -0.71 28.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.448 1.092 . . . . 0.0 109.27 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 18' ' ' VAL . . . -89.48 -21.92 22.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.546 1.154 . . . . 0.0 109.307 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.434 ' CG ' ' O ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -92.95 50.04 1.51 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.408 1.067 . . . . 0.0 110.328 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.637 ' HB2' ' CE1' ' A' ' 30' ' ' HIS . 0.6 OUTLIER -131.25 -73.82 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.12 . . . . 0.0 109.333 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.85 ' O ' HD13 ' A' ' 26' ' ' ILE . 0.9 OUTLIER -150.43 -66.18 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 109.324 179.936 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.85 HD13 ' O ' ' A' ' 25' ' ' ILE . 35.3 mm -151.75 47.85 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.273 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.647 ' N ' ' CE1' ' A' ' 30' ' ' HIS . 5.0 tt0 23.92 50.29 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.495 1.122 . . . . 0.0 110.258 179.947 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.815 ' O ' ' N ' ' A' ' 30' ' ' HIS . 1.1 ttt85 -172.61 -81.93 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.555 1.16 . . . . 0.0 110.294 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.621 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -27.97 -26.63 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 111.006 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.815 ' N ' ' O ' ' A' ' 28' ' ' ARG . 3.0 m80 -56.74 -35.97 69.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.433 1.083 . . . . 0.0 109.612 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.583 ' N ' ' O ' ' A' ' 28' ' ' ARG . 1.9 mt -74.94 -163.15 0.2 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 0.0 109.321 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.4 tpp180 -179.7 20.71 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.47 1.106 . . . . 0.0 110.31 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.75 ' O ' HD23 ' A' ' 36' ' ' LEU . 0.0 OUTLIER -57.92 -12.75 3.49 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 0.0 110.308 -179.988 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.453 ' CD1' ' C ' ' A' ' 34' ' ' TYR . 3.1 p90 -75.64 -4.35 39.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.932 -179.934 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -77.89 -16.86 57.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 110.276 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.75 HD23 ' O ' ' A' ' 33' ' ' GLN . 1.5 pp -81.28 -37.03 29.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.26 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.411 ' C ' ' O ' ' A' ' 36' ' ' LEU . 1.4 mt . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.398 1.061 . . . . 0.0 109.311 -179.934 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 110.332 -0.247 . . . . 0.0 110.332 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -135.62 53.4 1.96 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 110.234 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.581 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -91.8 -2.91 10.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.584 1.177 . . . . 0.0 109.241 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.508 ' CD ' ' O ' ' A' ' 4' ' ' LYS . 0.0 OUTLIER 73.19 2.64 4.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 -179.992 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.604 ' CG2' ' CB ' ' A' ' 8' ' ' GLN . 2.4 mm -99.35 -67.7 0.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.421 ' CH2' ' HA ' ' A' ' 4' ' ' LYS . 2.7 m-90 61.11 -77.15 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.557 ' N ' ' O ' ' A' ' 5' ' ' ILE . 10.3 t80 -45.49 -24.5 0.32 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 111.015 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.604 ' CB ' ' CG2' ' A' ' 5' ' ' ILE . 0.2 OUTLIER -123.04 29.34 6.8 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.541 1.151 . . . . 0.0 110.299 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.532 HD21 HD11 ' A' ' 3' ' ' ILE . 2.2 t-20 -55.13 -39.83 69.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.354 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.657 ' NE ' ' H ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -173.6 -34.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.415 1.072 . . . . 0.0 110.278 179.95 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.657 ' H ' ' NE ' ' A' ' 10' ' ' ARG . 13.2 ttt180 -44.2 -25.14 0.2 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.447 1.092 . . . . 0.0 110.264 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.467 ' HB2' ' CG ' ' A' ' 8' ' ' GLN . 0.0 OUTLIER -63.26 -8.15 7.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 0.0 110.954 -179.948 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.422 ' N ' ' O ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -178.69 76.3 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.523 1.14 . . . . 0.0 109.332 -179.982 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.584 ' CD1' ' HA ' ' A' ' 11' ' ' ARG . 0.6 OUTLIER -59.78 -15.33 19.64 Favored 'General case' 0 C--N 1.324 -0.528 0 N-CA-C 108.022 -1.103 . . . . 0.0 108.022 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.51 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER 53.65 179.87 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 109.231 179.933 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.512 ' O ' ' CB ' ' A' ' 17' ' ' ARG . 0.6 OUTLIER 90.0 -36.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.143 . . . . 0.0 109.279 -179.988 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.512 ' CB ' ' O ' ' A' ' 16' ' ' LYS . 1.1 mtt-85 84.69 45.75 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.456 1.097 . . . . 0.0 110.275 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.602 ' O ' ' N ' ' A' ' 20' ' ' ASN . 96.1 t -52.93 89.72 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 109.273 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.477 ' N ' ' O ' ' A' ' 17' ' ' ARG . 32.1 m-85 36.46 24.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 110.972 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.602 ' N ' ' O ' ' A' ' 18' ' ' VAL . 8.2 t-20 -94.62 -49.81 5.47 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -84.96 -38.36 19.4 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.26 -17.65 30.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 109.291 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 10.9 tpt180 -93.28 49.71 1.43 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.565 1.166 . . . . 0.0 110.32 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.838 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.7 OUTLIER -132.85 -76.38 0.49 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.308 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.838 HD13 ' O ' ' A' ' 24' ' ' ASP . 6.5 mm -143.97 -57.66 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.864 HG22 ' O ' ' A' ' 26' ' ' ILE . 1.7 mp -158.84 41.34 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.242 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.72 ' HA ' ' HE2' ' A' ' 30' ' ' HIS . 2.4 tt0 41.25 32.86 0.22 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.255 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.678 ' CG ' ' N ' ' A' ' 29' ' ' MET . 4.7 ttt180 -176.35 -83.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 110.273 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.764 ' HG3' ' HB ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -40.99 -16.82 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.557 1.161 . . . . 0.0 111.012 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.72 ' HE2' ' HA ' ' A' ' 27' ' ' GLN . 0.6 OUTLIER -66.87 -26.52 66.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.66 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.632 HD22 ' O ' ' A' ' 28' ' ' ARG . 1.7 pt? -58.01 -170.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.428 1.08 . . . . 0.0 109.263 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.569 ' HD3' ' CE2' ' A' ' 34' ' ' TYR . 0.0 OUTLIER 175.71 21.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 179.975 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.558 HE21 HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -55.25 -12.78 1.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 110.332 -179.979 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.569 ' CE2' ' HD3' ' A' ' 32' ' ' ARG . 1.0 OUTLIER -77.74 -8.93 58.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 111.028 179.937 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.461 ' HG2' ' CD ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -58.74 -154.35 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 110.279 -179.985 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.429 ' C ' ' O ' ' A' ' 35' ' ' GLU . 0.7 OUTLIER -37.26 -33.33 0.06 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.115 . . . . 0.0 109.27 -179.985 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.465 ' C ' HD12 ' A' ' 37' ' ' LEU . 4.2 pp . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 109.357 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.35 0 N-CA-C 110.351 -0.24 . . . . 0.0 110.351 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.47 ' HB3' ' CG1' ' A' ' 5' ' ' ILE . 13.1 mt-30 55.63 48.84 17.7 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.527 1.142 . . . . 0.0 110.281 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.654 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -96.27 3.38 9.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.29 -179.956 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -111.26 12.71 21.73 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.547 1.155 . . . . 0.0 109.288 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.492 ' CG2' ' HB2' ' A' ' 8' ' ' GLN . 15.3 mm -63.73 -13.47 13.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.561 1.163 . . . . 0.0 109.351 179.935 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . . . . . . . . . 3.8 m-90 67.26 -75.21 0.06 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 108.006 -179.938 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.443 ' N ' ' O ' ' A' ' 5' ' ' ILE . 12.6 t80 -58.78 -14.48 8.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.13 . . . . 0.0 110.959 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.492 ' HB2' ' CG2' ' A' ' 5' ' ' ILE . 0.5 OUTLIER -106.24 25.02 11.55 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.506 1.129 . . . . 0.0 110.323 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -119.53 94.44 4.41 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.104 . . . . 0.0 109.252 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.472 ' HD2' ' N ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -167.19 -36.39 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 110.337 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.482 ' CG ' ' HG2' ' A' ' 15' ' ' LYS . 0.5 OUTLIER -74.2 -1.97 22.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 0.0 110.26 -179.944 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 3.1 ptt? -68.48 -3.43 11.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 110.973 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.525 ' HB3' ' CD2' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -95.99 -86.7 0.31 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 109.28 -179.997 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.525 ' CD2' ' HB3' ' A' ' 13' ' ' LYS . 0.0 OUTLIER -163.7 14.04 0.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.029 -1.1 . . . . 0.0 108.029 -179.955 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.67 ' HD2' HG21 ' A' ' 18' ' ' VAL . 1.0 OUTLIER 47.41 56.38 7.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.311 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.4 tptt -93.16 51.53 1.67 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.442 1.089 . . . . 0.0 109.289 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.511 ' HD2' HG23 ' A' ' 18' ' ' VAL . 0.0 OUTLIER -167.91 -39.82 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.573 1.171 . . . . 0.0 110.341 179.985 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.67 HG21 ' HD2' ' A' ' 15' ' ' LYS . 16.5 t -65.52 -59.28 4.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.423 1.077 . . . . 0.0 109.307 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.618 ' CZ ' ' CB ' ' A' ' 15' ' ' LYS . 6.6 m-30 -48.48 -21.13 0.5 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.54 1.15 . . . . 0.0 111.021 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 17.7 t-20 -66.47 -60.36 2.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.094 . . . . 0.0 109.309 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.444 ' OD2' ' CE1' ' A' ' 30' ' ' HIS . 0.9 OUTLIER -75.94 -35.39 59.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 109.295 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.543 ' HB3' ' HA ' ' A' ' 19' ' ' PHE . . . -54.09 -20.36 6.42 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.445 1.09 . . . . 0.0 109.285 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.8 tpt180 -90.83 52.61 2.21 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.516 1.135 . . . . 0.0 110.307 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.864 ' O ' HD13 ' A' ' 25' ' ' ILE . 1.3 m-20 -141.63 -79.84 0.25 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.221 -179.948 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 1.04 ' O ' HD13 ' A' ' 26' ' ' ILE . 5.0 mm -145.35 -64.76 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.533 1.146 . . . . 0.0 109.27 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 1.04 HD13 ' O ' ' A' ' 25' ' ' ILE . 2.0 mm -142.73 25.25 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.133 . . . . 0.0 109.334 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.645 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 8.8 tt0 53.68 28.86 8.54 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 110.348 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.634 ' CG ' ' N ' ' A' ' 29' ' ' MET . 6.3 ttt180 -166.66 -87.31 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.531 1.144 . . . . 0.0 110.316 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.634 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -42.77 -14.98 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 110.959 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.815 ' NE2' HD12 ' A' ' 31' ' ' LEU . 6.6 p-80 -69.18 -28.05 66.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.62 179.951 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.815 HD12 ' NE2' ' A' ' 30' ' ' HIS . 0.2 OUTLIER -82.48 -168.76 2.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.313 179.985 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.44 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER 178.53 25.0 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 0.0 110.222 -179.968 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.854 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -76.81 -7.55 55.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 110.301 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 16.9 m-85 -83.03 39.53 0.65 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 110.951 -179.921 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.452 ' C ' ' N ' ' A' ' 37' ' ' LEU . 2.5 tt0 -58.35 -160.03 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.105 . . . . 0.0 110.275 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.806 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.57 -29.01 0.08 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.806 ' N ' HD13 ' A' ' 36' ' ' LEU . 3.0 mt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.088 . . . . 0.0 109.304 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 18.7 mmt180 . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.34 -0.245 . . . . 0.0 110.34 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.503 ' HB3' ' CH2' ' A' ' 6' ' ' TRP . 71.1 mt-30 48.78 48.64 19.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 0.0 110.324 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.746 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -105.76 14.54 7.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 109.264 -179.954 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.611 ' O ' ' C ' ' A' ' 5' ' ' ILE . 10.5 mttt -84.13 15.19 3.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 109.238 -179.931 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.936 HD13 ' CZ ' ' A' ' 7' ' ' PHE . 1.1 mm 22.66 67.29 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.115 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.503 ' CH2' ' HB3' ' A' ' 2' ' ' GLN . 27.8 p90 -73.98 -39.48 63.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 107.992 -179.937 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.936 ' CZ ' HD13 ' A' ' 5' ' ' ILE . 37.0 p90 -68.03 -6.11 20.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 0.0 111.03 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.496 ' CB ' HG23 ' A' ' 5' ' ' ILE . 0.0 OUTLIER -144.66 21.54 1.65 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 110.27 179.913 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.446 ' N ' ' O ' ' A' ' 5' ' ' ILE . 1.5 t-20 -48.7 -19.43 0.35 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 109.343 179.921 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.464 ' O ' ' N ' ' A' ' 12' ' ' MET . 0.5 OUTLIER -132.09 -153.87 0.58 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.506 1.129 . . . . 0.0 110.35 179.98 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.442 ' H ' ' HB3' ' A' ' 10' ' ' ARG . 0.0 OUTLIER 68.61 -58.38 0.48 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 110.337 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.464 ' N ' ' O ' ' A' ' 10' ' ' ARG . 11.9 ptt? -58.15 -8.49 1.1 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 111.03 179.932 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.93 -68.78 0.51 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.517 1.135 . . . . 0.0 109.288 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -89.52 48.9 1.66 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 108.017 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -106.81 -14.36 15.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 109.263 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -106.92 13.64 27.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -137.0 10.79 3.07 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.514 1.134 . . . . 0.0 110.339 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.683 HG12 HE22 ' A' ' 27' ' ' GLN . 29.5 m -55.3 -56.18 12.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.295 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.536 ' N ' HG23 ' A' ' 18' ' ' VAL . 31.3 m-85 -52.07 -19.72 2.05 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.133 . . . . 0.0 111.019 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.431 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 13.0 t-20 -76.74 -55.61 5.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.575 1.172 . . . . 0.0 109.382 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 18.3 m-20 -76.1 -12.63 60.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.42 ' HB3' ' HA ' ' A' ' 19' ' ' PHE . . . -74.14 -20.14 60.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 109.335 179.926 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.466 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -92.12 52.38 1.96 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.299 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.86 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.5 OUTLIER -136.73 -76.37 0.42 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.88 ' O ' HD12 ' A' ' 26' ' ' ILE . 6.7 mm -143.71 -61.5 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 109.319 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 1.061 HD13 ' SD ' ' A' ' 29' ' ' MET . 1.1 mp -154.25 28.69 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.509 1.131 . . . . 0.0 109.343 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.705 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 7.8 tt0 52.7 33.88 14.86 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.564 1.165 . . . . 0.0 110.295 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.644 ' CG ' ' N ' ' A' ' 29' ' ' MET . 0.6 OUTLIER -171.15 -84.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 110.288 179.936 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 1.061 ' SD ' HD13 ' A' ' 26' ' ' ILE . 2.3 ptp -44.99 -13.46 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 1.137 . . . . 0.0 110.978 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.705 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.2 OUTLIER -68.53 -24.68 64.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.443 1.09 . . . . 0.0 109.509 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.469 HD23 ' HA ' ' A' ' 31' ' ' LEU . 2.4 mt -82.7 -163.74 0.75 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.142 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.403 ' C ' ' N ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER 179.17 19.94 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 110.29 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.624 ' OE1' ' CG ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -53.98 -13.99 0.92 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.13 . . . . 0.0 110.262 -179.937 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.624 ' CG ' ' OE1' ' A' ' 33' ' ' GLN . 4.7 m-85 -73.7 48.08 0.26 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.539 1.149 . . . . 0.0 110.97 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.427 ' O ' ' N ' ' A' ' 37' ' ' LEU . 0.4 OUTLIER -57.16 -160.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 110.236 -179.992 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.829 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.76 -28.93 0.08 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.484 1.115 . . . . 0.0 109.331 -179.946 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.829 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.4 mt . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.113 . . . . 0.0 109.313 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.413 ' O ' ' HB3' ' A' ' 2' ' ' GLN . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 110.313 -0.254 . . . . 0.0 110.313 . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.703 ' C ' HD13 ' A' ' 3' ' ' ILE . 7.2 pt20 166.68 38.63 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 110.316 -179.933 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.864 ' N ' HD13 ' A' ' 3' ' ' ILE . 1.0 OUTLIER -90.05 16.6 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.534 1.146 . . . . 0.0 109.305 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.6 ' HA ' ' CZ2' ' A' ' 6' ' ' TRP . 12.6 tttt -123.23 6.41 9.12 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 109.333 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.536 HG22 ' HB3' ' A' ' 8' ' ' GLN . 1.6 mm -105.15 47.66 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.432 1.082 . . . . 0.0 109.274 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.6 ' CZ2' ' HA ' ' A' ' 4' ' ' LYS . 0.4 OUTLIER -62.42 -51.85 65.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 108.036 179.961 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -52.22 -18.78 1.66 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 0.0 111.0 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.536 ' HB3' HG22 ' A' ' 5' ' ' ILE . 2.0 tt0 -141.02 46.61 1.74 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 110.328 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.437 ' ND2' ' O ' ' A' ' 5' ' ' ILE . 0.2 OUTLIER -96.28 -24.78 16.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.274 -179.96 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.715 ' NE ' ' H ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -166.81 -38.85 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 110.284 -179.924 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.715 ' H ' ' NE ' ' A' ' 10' ' ' ARG . 61.3 ttt180 -51.06 -21.24 1.75 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 110.305 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.45 ' CB ' ' HG2' ' A' ' 8' ' ' GLN . 0.7 OUTLIER -77.76 3.99 12.78 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.532 1.145 . . . . 0.0 111.013 179.977 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.571 ' HB3' ' CE3' ' A' ' 14' ' ' TRP . 16.7 tttp -85.26 -59.08 2.43 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.571 ' CE3' ' HB3' ' A' ' 13' ' ' LYS . 14.9 p90 -86.02 51.88 2.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.546 1.154 . . . . 0.0 108.005 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 2.8 ttmt -174.58 71.21 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.409 1.068 . . . . 0.0 109.309 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 3.8 tttt -174.92 36.77 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.486 1.116 . . . . 0.0 109.27 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.461 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -167.51 -41.34 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 110.349 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.602 HG23 ' OE1' ' A' ' 27' ' ' GLN . 7.6 p -45.74 -52.73 2.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 109.312 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.482 ' N ' HG13 ' A' ' 18' ' ' VAL . 35.8 m-85 -48.11 -22.63 0.66 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.526 1.141 . . . . 0.0 111.024 179.937 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.461 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 14.5 t-20 -71.73 -57.25 4.52 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.43 1.081 . . . . 0.0 109.339 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.605 ' O ' ' CD2' ' A' ' 30' ' ' HIS . 0.6 OUTLIER -72.77 -48.5 37.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.439 1.087 . . . . 0.0 109.278 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -48.1 -23.43 0.83 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.403 ' N ' ' C ' ' A' ' 21' ' ' ASP . 4.3 tpt180 -90.52 48.92 1.6 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.493 1.121 . . . . 0.0 110.289 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.73 ' C ' HD12 ' A' ' 25' ' ' ILE . 1.0 OUTLIER -124.33 -71.66 0.71 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.3 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.893 HG22 HD12 ' A' ' 26' ' ' ILE . 3.5 mp -151.81 -63.29 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 109.342 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.893 HD12 HG22 ' A' ' 25' ' ' ILE . 1.3 mp -150.85 64.43 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.1 . . . . 0.0 109.34 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.804 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 18.7 tt0 20.94 54.57 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 110.269 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.708 ' H ' ' CE1' ' A' ' 30' ' ' HIS . 0.0 OUTLIER -178.86 -59.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.323 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.592 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.7 OUTLIER -46.72 -11.08 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.532 1.145 . . . . 0.0 110.967 -179.946 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.804 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -71.26 -31.44 67.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.601 179.968 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.69 HD23 ' NE2' ' A' ' 33' ' ' GLN . 0.3 OUTLIER -86.26 -166.65 1.6 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.311 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.424 ' CD ' ' HB2' ' A' ' 35' ' ' GLU . 0.0 OUTLIER 178.86 24.8 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.153 . . . . 0.0 110.253 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.869 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -79.65 -5.74 55.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 110.282 -179.986 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.464 ' CD1' ' C ' ' A' ' 34' ' ' TYR . 2.1 p90 -85.38 -15.18 43.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 0.0 111.031 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.518 ' C ' ' H ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -75.74 164.05 26.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.3 179.98 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 1.05 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 74.96 -39.73 0.42 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.302 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.677 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.7 mt . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.522 1.139 . . . . 0.0 109.342 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.364 0 N-CA-C 110.327 -0.249 . . . . 0.0 110.327 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.706 ' HB3' HD11 ' A' ' 5' ' ' ILE . 16.2 mt-30 62.67 49.97 3.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 110.285 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.643 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -95.0 3.34 9.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.269 -179.988 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -97.53 10.2 40.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.428 1.08 . . . . 0.0 109.29 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.706 HD11 ' HB3' ' A' ' 2' ' ' GLN . 58.9 mt -71.51 -11.69 15.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 109.277 -179.932 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.607 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 16.4 m95 -129.7 -45.76 1.18 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.517 1.135 . . . . 0.0 107.976 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -62.04 -11.03 11.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.11 . . . . 0.0 111.03 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -117.41 32.68 6.02 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.128 . . . . 0.0 110.376 179.914 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -109.34 -8.8 15.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.554 1.159 . . . . 0.0 109.336 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.415 ' O ' ' N ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER -136.26 -43.98 0.63 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.525 1.141 . . . . 0.0 110.298 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.904 ' NE ' HG21 ' A' ' 18' ' ' VAL . 0.0 OUTLIER -50.15 -21.58 1.36 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 110.301 179.983 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 2.1 tpp -79.85 7.17 9.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 110.987 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.479 ' O ' ' N ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -89.22 -58.95 2.35 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.401 ' O ' ' O ' ' A' ' 15' ' ' LYS . 6.3 m-90 -69.47 64.27 0.17 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 108.017 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.515 ' O ' HG12 ' A' ' 18' ' ' VAL . 0.0 OUTLIER 61.25 147.32 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.453 1.095 . . . . 0.0 109.361 -179.953 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -84.15 2.0 41.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 0.0 109.245 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.5 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 1.7 mmt180 -92.95 -13.13 29.21 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.508 1.13 . . . . 0.0 110.238 -179.917 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.904 HG21 ' NE ' ' A' ' 11' ' ' ARG . 4.6 p -45.79 -55.61 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.629 1.206 . . . . 0.0 109.276 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.566 ' CZ ' ' HB3' ' A' ' 11' ' ' ARG . 29.4 m-85 -49.73 -21.4 1.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 110.962 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.5 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 15.3 t-20 -72.77 -57.52 4.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.28 -179.92 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.592 ' O ' ' CE1' ' A' ' 30' ' ' HIS . 0.6 OUTLIER -65.1 -37.98 89.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 109.34 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.74 -19.34 26.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.091 . . . . 0.0 109.315 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 2.0 tmt_? -93.43 50.78 1.52 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.158 . . . . 0.0 110.313 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.816 ' O ' HD13 ' A' ' 25' ' ' ILE . 1.2 m-20 -131.23 -73.24 0.54 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.573 1.17 . . . . 0.0 109.29 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.816 HD13 ' O ' ' A' ' 24' ' ' ASP . 5.2 mm -142.58 -60.03 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.152 . . . . 0.0 109.28 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.871 HG22 ' O ' ' A' ' 26' ' ' ILE . 2.1 mm -164.94 61.45 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 109.295 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.775 ' HA ' ' CE1' ' A' ' 30' ' ' HIS . 9.5 tt0 25.39 49.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.133 . . . . 0.0 110.278 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.689 ' O ' ' N ' ' A' ' 30' ' ' HIS . 3.2 ttt180 -177.76 -73.36 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.6 1.188 . . . . 0.0 110.288 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.691 ' SD ' HG22 ' A' ' 25' ' ' ILE . 0.0 OUTLIER -35.8 -21.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.135 . . . . 0.0 111.011 -179.938 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.775 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -65.1 -33.52 76.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 109.556 -179.99 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.585 ' N ' ' O ' ' A' ' 28' ' ' ARG . 7.5 mt -82.86 -169.91 2.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.394 1.059 . . . . 0.0 109.273 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.621 ' HD2' ' N ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER 177.79 24.26 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 110.286 179.991 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.827 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -69.82 -7.44 39.9 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.493 1.12 . . . . 0.0 110.319 179.975 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 6.9 p90 -81.44 -2.94 51.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 111.041 179.929 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -77.58 -17.38 57.9 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.513 1.133 . . . . 0.0 110.27 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.417 ' O ' ' C ' ' A' ' 37' ' ' LEU . 0.7 OUTLIER -77.75 -39.25 44.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.577 1.173 . . . . 0.0 109.29 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.655 ' C ' HD12 ' A' ' 37' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.137 . . . . 0.0 109.231 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.667 ' C ' HD13 ' A' ' 3' ' ' ILE . 21.5 mt-30 -138.85 67.48 1.4 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 1.048 ' N ' HD13 ' A' ' 3' ' ' ILE . 0.2 OUTLIER -81.75 5.4 1.72 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.537 1.148 . . . . 0.0 109.33 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.786 ' O ' ' CG ' ' A' ' 6' ' ' TRP . 0.6 OUTLIER 76.13 11.55 2.92 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.426 1.078 . . . . 0.0 109.257 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.777 HG22 ' O ' ' A' ' 5' ' ' ILE . 65.6 mt 41.05 26.42 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 109.315 -179.939 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.786 ' CG ' ' O ' ' A' ' 4' ' ' LYS . 8.0 m95 -122.77 153.71 39.15 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.493 1.12 . . . . 0.0 108.088 179.952 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.486 ' CB ' ' O ' ' A' ' 6' ' ' TRP . 4.2 t80 74.73 -3.8 2.5 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.466 1.104 . . . . 0.0 111.027 -179.914 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -142.4 14.66 2.0 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 110.292 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.402 ' ND2' HG23 ' A' ' 5' ' ' ILE . 0.2 OUTLIER -114.48 91.02 3.49 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.488 1.118 . . . . 0.0 109.27 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.471 ' CZ ' ' HB2' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 175.37 -34.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 110.34 -179.977 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.471 ' HB2' ' CZ ' ' A' ' 10' ' ' ARG . 4.0 ttt180 -58.11 -16.04 11.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 110.338 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 2.8 mtm -69.16 -5.31 21.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.593 1.183 . . . . 0.0 111.004 179.921 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER 172.48 77.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.586 1.179 . . . . 0.0 109.251 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.409 ' CD1' ' HB2' ' A' ' 16' ' ' LYS . 29.1 p90 -89.34 14.48 11.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 107.985 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 50.94 97.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 109.263 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.409 ' HB2' ' CD1' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -173.67 37.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.601 1.188 . . . . 0.0 109.253 179.938 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.624 ' HD2' HG23 ' A' ' 18' ' ' VAL . 0.0 OUTLIER -168.77 -41.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 110.274 179.969 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.624 HG23 ' HD2' ' A' ' 17' ' ' ARG . 18.9 t -49.7 -52.45 12.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.408 1.068 . . . . 0.0 109.285 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 14.0 m-85 -48.69 -22.02 0.71 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 0.0 111.029 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.458 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 15.7 t-20 -69.58 -58.53 3.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.417 ' CB ' ' CD ' ' A' ' 27' ' ' GLN . 0.4 OUTLIER -71.22 -38.08 72.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 109.294 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.46 -18.04 16.38 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.587 1.179 . . . . 0.0 109.251 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 8.0 mtp180 -93.42 51.66 1.64 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 110.378 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.862 ' O ' HD13 ' A' ' 25' ' ' ILE . 6.7 m-20 -137.16 -76.1 0.41 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.567 1.167 . . . . 0.0 109.344 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.978 HG22 HD12 ' A' ' 26' ' ' ILE . 7.0 mm -144.07 -59.24 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.529 1.143 . . . . 0.0 109.239 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 1.002 ' H ' ' CE1' ' A' ' 30' ' ' HIS . 4.3 mp -158.6 26.45 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.459 1.099 . . . . 0.0 109.378 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.627 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 6.7 tt0 32.15 44.33 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.473 1.108 . . . . 0.0 110.343 -179.941 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.76 ' C ' ' H ' ' A' ' 30' ' ' HIS . 4.0 ttt180 -151.28 -79.99 0.11 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.433 1.083 . . . . 0.0 110.286 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.624 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 19.1 ptm -51.69 7.5 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.535 1.147 . . . . 0.0 110.995 -179.906 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 1.002 ' CE1' ' H ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -100.96 -21.23 15.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 0.0 109.645 179.928 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.464 HD23 ' HA ' ' A' ' 31' ' ' LEU . 11.6 mt -86.53 -168.55 2.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.234 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.475 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.0 OUTLIER 178.74 23.69 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.453 1.096 . . . . 0.0 110.256 179.951 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.828 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -74.19 -6.61 48.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.436 1.085 . . . . 0.0 110.276 -179.987 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.413 ' O ' ' O ' ' A' ' 35' ' ' GLU . 5.9 p90 -84.86 -3.49 58.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.465 1.103 . . . . 0.0 110.974 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.454 ' C ' ' N ' ' A' ' 37' ' ' LEU . 1.2 tt0 -58.15 -153.9 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.103 . . . . 0.0 110.34 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.876 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -39.77 -29.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 109.324 179.944 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.876 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.9 mt . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.439 1.087 . . . . 0.0 109.289 -179.993 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.294 -0.262 . . . . 0.0 110.294 . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 32.7 mt-30 64.71 60.09 0.89 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.548 1.155 . . . . 0.0 110.317 -179.976 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.62 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -93.42 1.09 9.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.538 1.149 . . . . 0.0 109.239 -179.994 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 13.9 mttp -87.05 0.69 54.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.326 179.939 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.536 HG22 ' CB ' ' A' ' 8' ' ' GLN . 4.4 mt -105.67 60.24 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 179.976 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . . . . . . . . . 12.6 p90 -50.74 -27.85 7.99 Favored 'General case' 0 C--N 1.324 -0.52 0 N-CA-C 108.016 -1.105 . . . . 0.0 108.016 179.979 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 4.2 t80 -86.92 22.66 1.94 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.425 1.078 . . . . 0.0 111.0 179.989 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.536 ' CB ' HG22 ' A' ' 5' ' ' ILE . 1.8 tt0 -166.41 43.11 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 110.332 179.994 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.432 ' ND2' ' O ' ' A' ' 8' ' ' GLN . 1.1 m-80 -153.34 105.04 2.82 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 0.0 109.312 179.959 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.501 ' CZ ' ' CD ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 178.72 -34.32 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 110.257 -179.968 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.973 ' HG2' HG23 ' A' ' 18' ' ' VAL . 0.1 OUTLIER -50.97 118.29 3.08 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 110.355 179.973 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.771 ' O ' ' CB ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER 83.74 -11.42 0.89 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.145 . . . . 0.0 110.994 -179.982 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.771 ' CB ' ' O ' ' A' ' 12' ' ' MET . 52.9 tttp 132.58 -8.67 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 109.295 179.975 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.64 ' CG ' ' C ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER 172.59 32.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.104 . . . . 0.0 108.043 -179.98 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.835 ' HZ2' HG21 ' A' ' 18' ' ' VAL . 0.0 OUTLIER 72.92 123.89 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.537 1.148 . . . . 0.0 109.338 179.989 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 6.6 tttp -176.09 -38.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.145 . . . . 0.0 109.287 179.982 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.482 ' CG ' ' HG3' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -81.42 -25.06 36.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.434 1.084 . . . . 0.0 110.286 179.998 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.973 HG23 ' HG2' ' A' ' 11' ' ' ARG . 1.2 t -54.29 -54.21 23.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.433 1.083 . . . . 0.0 109.257 179.994 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.518 ' N ' HG12 ' A' ' 18' ' ' VAL . 7.5 m-85 -48.94 -21.87 0.74 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.973 179.991 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.45 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 19.0 t-20 -66.21 -60.21 3.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.295 -179.972 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -49.82 -54.17 20.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 109.274 -179.949 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -52.59 -21.28 3.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 109.251 -179.967 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.01 56.14 3.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 110.338 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.943 ' O ' HD13 ' A' ' 25' ' ' ILE . 4.5 m-20 -142.99 -76.8 0.25 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 0.0 109.373 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.943 HD13 ' O ' ' A' ' 24' ' ' ASP . 3.3 mm -140.41 -61.46 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.258 179.965 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.919 HD13 ' SD ' ' A' ' 29' ' ' MET . 1.2 mp -159.59 50.75 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.133 . . . . 0.0 109.283 179.984 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.703 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 4.8 tt0 30.95 41.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 110.247 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.651 ' CG ' ' N ' ' A' ' 29' ' ' MET . 4.5 ttt180 -171.27 -85.47 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.102 . . . . 0.0 110.288 179.965 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.919 ' SD ' HD13 ' A' ' 26' ' ' ILE . 5.4 ptp -44.49 -13.57 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.514 1.134 . . . . 0.0 110.981 -179.988 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.703 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -70.52 -21.77 62.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.673 179.975 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.447 HD23 ' HA ' ' A' ' 31' ' ' LEU . 7.2 mt -93.65 -166.06 1.44 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.46 1.1 . . . . 0.0 109.271 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.468 ' CD ' ' HG3' ' A' ' 35' ' ' GLU . 0.0 OUTLIER -178.56 22.47 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.147 . . . . 0.0 110.315 -179.962 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.851 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -74.81 -4.64 38.92 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.548 1.155 . . . . 0.0 110.261 -179.95 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.443 ' O ' ' O ' ' A' ' 35' ' ' GLU . 0.9 OUTLIER -95.45 8.23 43.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 110.995 -179.974 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.468 ' HG3' ' CD ' ' A' ' 32' ' ' ARG . 0.6 OUTLIER -55.3 -160.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 110.227 -179.98 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.848 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -39.87 -30.52 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.347 179.984 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.848 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.351 179.929 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.352 -0.24 . . . . 0.0 110.352 . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.516 ' HB3' HD11 ' A' ' 5' ' ' ILE . 8.3 mm-40 -106.41 66.05 0.69 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.481 1.113 . . . . 0.0 110.288 -179.952 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.643 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -94.45 2.21 9.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.307 179.988 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.464 ' CB ' ' HB2' ' A' ' 8' ' ' GLN . 0.0 OUTLIER -100.16 11.98 38.07 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 109.329 -179.993 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.615 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 51.7 mt -72.51 -14.53 17.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 109.295 -179.974 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.615 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 21.1 m95 -133.6 -47.65 0.82 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.563 1.165 . . . . 0.0 108.014 179.962 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 13.0 m-85 -61.6 -12.09 14.25 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.443 1.089 . . . . 0.0 110.939 -179.949 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.464 ' HB2' ' CB ' ' A' ' 4' ' ' LYS . 0.1 OUTLIER -110.69 26.65 10.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 110.272 -179.985 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -114.75 98.73 7.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.566 1.166 . . . . 0.0 109.329 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.445 ' HD2' ' N ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -166.33 -35.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.227 -179.964 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.439 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 13.9 ttt85 -84.12 46.34 1.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.543 1.152 . . . . 0.0 110.308 -179.985 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -119.56 -1.47 10.65 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 0.0 111.019 179.957 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.455 ' C ' ' N ' ' A' ' 15' ' ' LYS . 0.4 OUTLIER -173.88 34.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.143 . . . . 0.0 109.292 -179.988 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.534 ' O ' ' CB ' ' A' ' 15' ' ' LYS . 0.6 OUTLIER 51.0 19.46 0.66 Allowed 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 107.971 -1.122 . . . . 0.0 107.971 -179.966 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.534 ' CB ' ' O ' ' A' ' 14' ' ' TRP . 7.6 mtpt 161.44 61.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 179.939 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.85 51.06 1.64 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.265 179.96 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.673 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER 171.35 -50.66 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.512 1.133 . . . . 0.0 110.359 179.973 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.723 ' O ' ' N ' ' A' ' 20' ' ' ASN . 9.8 p 30.25 84.03 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 179.925 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.509 ' C ' ' O ' ' A' ' 18' ' ' VAL . 58.7 m-85 27.33 31.96 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.452 1.095 . . . . 0.0 111.018 -179.947 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.723 ' N ' ' O ' ' A' ' 18' ' ' VAL . 16.5 t-20 -105.35 -54.34 2.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 109.246 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.475 ' OD1' ' N ' ' A' ' 22' ' ' ALA . 13.3 p30 -98.97 -24.9 14.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 -179.992 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.475 ' N ' ' OD1' ' A' ' 21' ' ' ASP . . . -76.36 -18.69 58.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.277 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.7 ttt-85 -94.66 44.76 1.11 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 110.325 179.977 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.642 ' O ' HD12 ' A' ' 25' ' ' ILE . 2.7 m-20 -118.58 -71.74 0.72 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.507 1.129 . . . . 0.0 109.255 -180.0 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.799 ' CG2' HD12 ' A' ' 26' ' ' ILE . 1.4 mp -157.98 -62.85 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 -179.99 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.852 HG22 ' O ' ' A' ' 26' ' ' ILE . 1.5 mp -154.27 38.35 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.464 1.103 . . . . 0.0 109.353 179.955 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.653 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 8.0 tt0 39.05 34.62 0.1 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.111 . . . . 0.0 110.267 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.748 ' O ' HD22 ' A' ' 31' ' ' LEU . 3.7 ttt180 -163.99 -86.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 110.252 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.666 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -44.0 -14.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.405 1.066 . . . . 0.0 111.001 -179.975 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.586 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 7.5 p-80 -70.87 -24.54 62.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.546 1.154 . . . . 0.0 109.578 -179.956 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.748 HD22 ' O ' ' A' ' 28' ' ' ARG . 1.7 pt? -57.26 -161.44 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.121 . . . . 0.0 109.237 -179.916 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.524 ' N ' ' HG ' ' A' ' 31' ' ' LEU . 5.2 tpp180 -179.37 17.19 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.263 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.678 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -43.48 -20.65 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.477 1.11 . . . . 0.0 110.307 179.961 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.495 ' N ' ' C ' ' A' ' 32' ' ' ARG . 5.5 m-85 -61.74 -12.42 16.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.431 1.082 . . . . 0.0 111.014 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.531 ' C ' ' H ' ' A' ' 37' ' ' LEU . 3.2 tt0 -77.87 163.73 25.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 110.308 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 1.049 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 74.78 -39.74 0.42 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.25 179.949 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.685 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.7 mt . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.482 1.114 . . . . 0.0 109.332 179.97 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 59.4 mtt180 . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.339 -0.245 . . . . 0.0 110.339 . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.446 ' NE2' ' OE1' ' A' ' 8' ' ' GLN . 9.8 mt-30 -132.32 43.33 3.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.697 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -102.48 6.43 10.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 179.976 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.2 mtpm? -138.4 21.22 2.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.171 . . . . 0.0 109.285 -179.963 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.524 ' HB ' ' CB ' ' A' ' 8' ' ' GLN . 4.0 mm -83.0 4.77 2.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.099 . . . . 0.0 109.317 -179.978 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.48 ' CD1' ' C ' ' A' ' 5' ' ' ILE . 0.2 OUTLIER 61.29 -80.43 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.136 . . . . 0.0 108.001 179.989 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.603 ' C ' HH21 ' A' ' 10' ' ' ARG . 3.3 m-85 -62.41 -11.22 14.53 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.53 1.144 . . . . 0.0 111.053 179.929 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.524 ' CB ' ' HB ' ' A' ' 5' ' ' ILE . 0.8 OUTLIER -123.41 22.9 9.16 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 110.283 -179.976 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.44 ' ND2' ' O ' ' A' ' 3' ' ' ILE . 0.7 OUTLIER -77.17 -12.38 59.94 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 -179.992 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.603 HH21 ' C ' ' A' ' 7' ' ' PHE . 0.0 OUTLIER -155.24 -41.15 0.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 0.0 110.292 179.999 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.577 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 0.0 OUTLIER 37.86 28.68 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.417 1.073 . . . . 0.0 110.35 -179.994 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.492 ' N ' ' O ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -136.51 7.53 3.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.407 1.067 . . . . 0.0 110.981 -179.956 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.412 ' C ' ' N ' ' A' ' 15' ' ' LYS . 1.5 tppm? -164.51 34.45 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.144 . . . . 0.0 109.289 179.976 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.514 ' CD1' ' HG2' ' A' ' 15' ' ' LYS . 41.1 p90 -54.87 -18.91 5.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 0.0 108.03 179.943 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.538 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 7.7 mmtt -105.86 -77.82 0.58 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.503 1.127 . . . . 0.0 109.315 179.968 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.538 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 3.5 tttp 90.59 -9.8 0.31 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.146 . . . . 0.0 109.218 179.942 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.52 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -75.99 -28.88 58.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 110.317 179.983 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.702 ' O ' ' HB3' ' A' ' 22' ' ' ALA . 0.3 OUTLIER -54.05 -73.29 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.346 179.984 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.687 ' H ' HG23 ' A' ' 18' ' ' VAL . 31.6 m-85 -49.61 -18.52 0.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.13 . . . . 0.0 110.966 179.962 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.52 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 14.1 t-20 -57.99 -64.94 0.74 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.349 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.426 ' C ' ' N ' ' A' ' 23' ' ' ARG . 1.5 m-20 -114.46 -38.75 3.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.439 1.087 . . . . 0.0 109.276 179.99 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.748 ' HB2' ' OE1' ' A' ' 27' ' ' GLN . . . -43.22 -27.65 0.25 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.553 1.158 . . . . 0.0 109.264 -179.894 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.496 ' CG ' ' HA ' ' A' ' 19' ' ' PHE . 10.6 mmt85 -88.95 38.62 0.89 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.517 1.135 . . . . 0.0 110.274 -179.966 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.832 ' O ' HD13 ' A' ' 25' ' ' ILE . 1.3 m-20 -104.58 -76.24 0.6 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 -179.976 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.968 ' O ' HD13 ' A' ' 26' ' ' ILE . 14.5 mm -147.61 -58.4 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.334 179.936 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.968 HD13 ' O ' ' A' ' 25' ' ' ILE . 12.3 mm -135.19 23.74 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 109.273 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.748 ' OE1' ' HB2' ' A' ' 22' ' ' ALA . 6.0 tt0 55.95 17.51 2.61 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.522 1.139 . . . . 0.0 110.314 -179.972 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.646 ' CG ' ' N ' ' A' ' 29' ' ' MET . 1.6 ttt180 -177.72 -75.0 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 0.0 110.25 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.646 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.3 OUTLIER -44.48 -12.42 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.494 1.121 . . . . 0.0 111.013 179.962 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.621 ' CD2' ' CG ' ' A' ' 24' ' ' ASP . 18.9 p-80 -68.04 -29.32 68.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 109.507 -179.931 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.496 ' HG ' ' N ' ' A' ' 32' ' ' ARG . 5.4 tp -96.57 -90.58 0.25 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.15 . . . . 0.0 109.357 179.967 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.721 ' C ' ' H ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER 179.42 -29.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 110.244 179.998 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.761 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER 53.88 -2.88 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.549 1.155 . . . . 0.0 110.339 -179.929 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.721 ' H ' ' C ' ' A' ' 32' ' ' ARG . 8.2 p90 9.35 66.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.155 . . . . 0.0 110.972 179.96 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.508 ' N ' ' O ' ' A' ' 33' ' ' GLN . 1.7 tt0 -58.42 -159.81 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.482 1.114 . . . . 0.0 110.309 179.951 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.438 ' C ' ' O ' ' A' ' 35' ' ' GLU . 0.7 OUTLIER -36.75 -33.81 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.315 179.961 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.456 ' N ' ' O ' ' A' ' 35' ' ' GLU . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.304 -179.977 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 6.4 pt20 -134.33 66.32 1.54 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 0.0 110.291 179.97 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.559 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.2 OUTLIER -83.74 -6.98 10.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.267 -179.996 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.644 ' O ' ' C ' ' A' ' 5' ' ' ILE . 0.1 OUTLIER 66.87 18.03 10.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.428 1.08 . . . . 0.0 109.26 179.998 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.816 HG22 ' O ' ' A' ' 5' ' ' ILE . 1.3 mm 18.09 58.1 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.485 1.116 . . . . 0.0 109.3 179.967 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.519 ' N ' ' O ' ' A' ' 4' ' ' LYS . 0.0 OUTLIER 41.73 -89.99 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.518 1.136 . . . . 0.0 107.976 -179.98 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.639 ' N ' ' O ' ' A' ' 5' ' ' ILE . 10.0 m-85 -43.39 -25.87 0.17 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 111.053 -179.953 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.403 ' N ' ' C ' ' A' ' 6' ' ' TRP . 0.6 OUTLIER -92.16 34.76 1.01 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.501 1.126 . . . . 0.0 110.334 179.956 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.494 ' C ' HD22 ' A' ' 9' ' ' ASN . 0.4 OUTLIER -126.49 94.27 4.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.142 . . . . 0.0 109.283 -179.952 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.456 ' HD2' ' N ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -169.04 -36.66 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 110.301 -179.979 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.491 ' O ' ' CE3' ' A' ' 14' ' ' TRP . 6.0 ttp180 -64.84 -17.86 64.62 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.507 1.129 . . . . 0.0 110.222 -179.947 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.442 ' HA ' ' CZ3' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -84.45 11.76 8.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 110.979 -179.98 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.434 ' C ' ' N ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -125.94 4.75 7.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.31 179.986 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.491 ' CE3' ' O ' ' A' ' 11' ' ' ARG . 0.5 OUTLIER 54.75 16.87 1.54 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.563 1.164 . . . . 0.0 107.956 179.945 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.434 ' N ' ' C ' ' A' ' 13' ' ' LYS . 0.8 OUTLIER 40.53 31.02 0.1 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.327 -179.989 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.435 ' N ' ' C ' ' A' ' 14' ' ' TRP . 2.4 tptm -136.89 13.8 3.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.563 1.164 . . . . 0.0 109.3 179.984 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.535 ' O ' ' N ' ' A' ' 19' ' ' PHE . 6.1 mmt180 -115.44 -10.55 11.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.097 . . . . 0.0 110.27 179.932 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.652 ' O ' HG13 ' A' ' 18' ' ' VAL . 11.3 p -35.03 94.2 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 O-C-N 124.512 1.133 . . . . 0.0 109.233 -179.976 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.535 ' N ' ' O ' ' A' ' 17' ' ' ARG . 52.1 m-85 33.84 27.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 110.989 179.989 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.615 ' N ' ' O ' ' A' ' 18' ' ' VAL . 11.7 t-20 -100.11 -55.42 2.63 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 179.998 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -59.69 -38.18 80.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.135 . . . . 0.0 109.332 -179.995 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -61.49 -19.52 62.16 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.556 1.16 . . . . 0.0 109.344 179.946 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 23.7 mtt180 -92.73 53.79 2.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.563 1.164 . . . . 0.0 110.257 -179.98 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.529 ' HB3' ' CB ' ' A' ' 30' ' ' HIS . 2.7 m-20 -137.76 -74.8 0.4 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 109.333 179.962 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.796 ' O ' HD13 ' A' ' 26' ' ' ILE . 0.7 OUTLIER -150.31 -63.94 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 179.968 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.796 HD13 ' O ' ' A' ' 25' ' ' ILE . 48.6 mm -149.83 40.81 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.332 179.986 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.722 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 3.6 tt0 37.92 39.25 0.22 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 110.306 -179.999 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.681 ' CG ' ' N ' ' A' ' 29' ' ' MET . 1.3 ttt85 -171.81 -88.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.432 1.083 . . . . 0.0 110.28 -179.987 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.704 ' CG ' ' HB ' ' A' ' 26' ' ' ILE . 1.7 ptp -40.24 -16.71 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.526 1.142 . . . . 0.0 111.009 179.988 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.722 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.3 OUTLIER -65.84 -25.52 67.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.141 . . . . 0.0 109.577 -179.984 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.563 HD12 HE21 ' A' ' 33' ' ' GLN . 1.5 pt? -60.61 -170.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.112 . . . . 0.0 109.238 -179.938 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.579 ' HD3' ' CE2' ' A' ' 34' ' ' TYR . 0.0 OUTLIER 174.34 20.83 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.321 -179.959 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.563 HE21 HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -51.3 -15.36 0.37 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 110.319 179.994 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.579 ' CE2' ' HD3' ' A' ' 32' ' ' ARG . 0.9 OUTLIER -79.64 2.07 23.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.959 -179.975 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.471 ' O ' ' N ' ' A' ' 37' ' ' LEU . 0.2 OUTLIER -57.2 -155.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.15 . . . . 0.0 110.285 -179.993 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.453 ' C ' ' O ' ' A' ' 35' ' ' GLU . 1.1 pp -36.37 -33.59 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.286 -179.941 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.471 ' N ' ' O ' ' A' ' 35' ' ' GLU . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.148 . . . . 0.0 109.299 179.985 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.518 ' O ' HD12 ' A' ' 3' ' ' ILE . 8.3 mtt180 . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 110.311 -0.255 . . . . 0.0 110.311 . . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 5.1 mm100 -82.42 47.24 1.13 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.44 1.088 . . . . 0.0 110.376 179.935 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.561 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -86.17 0.4 6.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.494 1.121 . . . . 0.0 109.284 -179.966 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.543 ' HA ' ' CE2' ' A' ' 6' ' ' TRP . 2.2 mptp? -86.72 1.27 52.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.257 -179.977 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.493 HG22 ' CB ' ' A' ' 8' ' ' GLN . 2.0 mm -97.95 53.08 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.11 . . . . 0.0 109.351 179.992 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.543 ' CE2' ' HA ' ' A' ' 4' ' ' LYS . 0.6 OUTLIER -64.53 -35.35 80.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 108.021 -179.963 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -67.99 -6.84 24.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 110.975 179.955 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.493 ' CB ' HG22 ' A' ' 5' ' ' ILE . 0.8 OUTLIER -145.43 22.65 1.49 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.564 1.165 . . . . 0.0 110.259 179.993 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.769 ' ND2' ' N ' ' A' ' 9' ' ' ASN . 0.0 OUTLIER -45.92 -94.53 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.428 1.08 . . . . 0.0 109.252 -179.959 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.467 ' HD3' ' CD ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -148.0 11.56 0.94 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.444 1.09 . . . . 0.0 110.353 -179.973 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.672 ' HD2' HG11 ' A' ' 18' ' ' VAL . 0.0 OUTLIER -116.23 -28.12 6.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.544 1.152 . . . . 0.0 110.306 179.966 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.472 ' CB ' ' HA ' ' A' ' 8' ' ' GLN . 11.6 tpt -47.96 -18.96 0.21 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 111.01 -179.957 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.62 ' C ' ' CG ' ' A' ' 14' ' ' TRP . 3.0 mmpt? -69.37 -88.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.123 . . . . 0.0 109.257 179.99 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.62 ' CG ' ' C ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER 176.76 8.62 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 107.936 -1.135 . . . . 0.0 107.936 -179.998 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.519 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 0.1 OUTLIER -125.28 -144.21 0.31 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.476 1.11 . . . . 0.0 109.325 179.975 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.519 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER 88.95 -13.78 0.37 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.562 1.164 . . . . 0.0 109.278 179.991 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 2.4 mtt180 77.41 23.52 0.86 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.436 1.085 . . . . 0.0 110.331 -179.957 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.672 HG11 ' HD2' ' A' ' 11' ' ' ARG . 2.9 t -74.81 -55.95 10.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.427 1.08 . . . . 0.0 109.283 -179.979 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.458 ' CD1' ' N ' ' A' ' 19' ' ' PHE . 3.9 m-30 -52.59 -19.33 2.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.155 . . . . 0.0 111.012 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 12.5 t-20 -75.23 -56.68 4.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.461 1.101 . . . . 0.0 109.282 -179.986 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -58.86 -33.9 71.0 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.551 1.157 . . . . 0.0 109.331 179.942 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.32 -16.09 20.03 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.463 1.102 . . . . 0.0 109.339 179.949 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.32 46.24 1.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.434 1.084 . . . . 0.0 110.303 -179.957 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.904 ' C ' HD12 ' A' ' 25' ' ' ILE . 7.1 m-20 -130.93 -80.68 0.53 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 0.0 109.283 -179.97 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 1.018 HG22 HG12 ' A' ' 26' ' ' ILE . 4.6 mp -156.61 -58.52 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.358 -179.954 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 1.018 HG12 HG22 ' A' ' 25' ' ' ILE . 15.4 mm -137.0 33.37 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 109.364 179.919 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.578 ' HA ' ' HE2' ' A' ' 30' ' ' HIS . 2.5 tt0 40.42 26.38 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 110.324 -179.959 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.621 ' CG ' ' N ' ' A' ' 29' ' ' MET . 3.6 ttt180 -176.48 -77.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 110.334 -179.975 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.667 ' HG3' ' HB ' ' A' ' 26' ' ' ILE . 0.4 OUTLIER -44.04 -13.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.12 . . . . 0.0 111.035 179.999 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.636 ' HB3' ' HB ' ' A' ' 25' ' ' ILE . 1.8 p80 -67.53 -30.75 70.49 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.474 1.109 . . . . 0.0 109.548 -179.931 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.456 HD23 ' HA ' ' A' ' 31' ' ' LEU . 1.7 mt -76.67 -162.5 0.26 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -179.974 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.61 20.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.413 1.071 . . . . 0.0 110.363 179.969 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.416 ' NE2' ' H ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -57.8 -12.83 3.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.581 1.175 . . . . 0.0 110.294 -179.968 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.597 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.8 p90 -89.04 31.2 0.88 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.11 . . . . 0.0 111.007 179.964 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.466 ' HB3' HD13 ' A' ' 36' ' ' LEU . 1.7 tt0 -57.74 -158.97 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.142 . . . . 0.0 110.271 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.81 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -42.81 -26.93 0.15 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.504 1.127 . . . . 0.0 109.335 179.994 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.81 ' N ' HD22 ' A' ' 36' ' ' LEU . 2.1 mt . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.57 1.169 . . . . 0.0 109.341 179.924 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.532 ' HB3' HD11 ' A' ' 3' ' ' ILE . 78.5 mtt180 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.28 -0.267 . . . . 0.0 110.28 . . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.675 ' C ' HD13 ' A' ' 3' ' ' ILE . 70.7 mt-30 -99.85 41.15 1.18 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.095 . . . . 0.0 110.299 179.987 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.992 ' N ' HD13 ' A' ' 3' ' ' ILE . 0.4 OUTLIER -83.18 7.09 1.55 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.451 1.094 . . . . 0.0 109.297 179.992 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 31.6 mttm -73.4 -6.08 43.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.266 -179.938 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.499 ' O ' ' C ' ' A' ' 6' ' ' TRP . 3.5 mt -111.77 77.04 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 0.0 109.324 -179.973 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.51 ' CZ3' ' O ' ' A' ' 3' ' ' ILE . 3.4 m95 -35.01 -73.14 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 -179.987 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.43 ' C ' ' O ' ' A' ' 6' ' ' TRP . 92.5 m-85 -35.54 -42.88 0.24 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.584 1.177 . . . . 0.0 111.043 179.994 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.482 ' N ' ' O ' ' A' ' 5' ' ' ILE . 1.5 tt0 -83.8 49.0 1.53 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.524 1.14 . . . . 0.0 110.342 179.952 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.495 ' C ' HD22 ' A' ' 9' ' ' ASN . 0.4 OUTLIER -123.29 -52.9 1.83 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.568 1.168 . . . . 0.0 109.23 -179.946 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.593 ' O ' ' CZ3' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -124.15 -24.75 4.28 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.422 1.076 . . . . 0.0 110.314 -179.989 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.446 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 2.1 ttt-85 -65.95 -9.85 33.67 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.415 1.072 . . . . 0.0 110.332 179.996 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 6.0 ttt -86.46 15.87 5.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.993 179.973 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.11 -53.24 3.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 109.257 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.593 ' CZ3' ' O ' ' A' ' 10' ' ' ARG . 10.7 p90 -96.96 46.98 1.04 Allowed 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.964 -1.125 . . . . 0.0 107.964 -179.924 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.491 ' CG ' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -155.26 70.16 0.73 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.431 1.082 . . . . 0.0 109.305 179.995 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -177.69 36.85 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.572 1.17 . . . . 0.0 109.254 179.954 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.559 ' HD2' HG23 ' A' ' 18' ' ' VAL . 0.0 OUTLIER -172.28 -39.55 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.52 1.137 . . . . 0.0 110.339 179.944 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.729 HG13 ' OE1' ' A' ' 27' ' ' GLN . 73.4 t -56.57 -68.2 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.435 1.084 . . . . 0.0 109.296 179.979 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.803 ' HA ' ' HB3' ' A' ' 22' ' ' ALA . 38.1 m-85 -47.61 -20.16 0.24 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 110.989 -179.949 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.491 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 13.6 t-20 -60.62 -55.05 37.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.546 1.154 . . . . 0.0 109.275 179.967 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.586 ' O ' ' CE1' ' A' ' 30' ' ' HIS . 1.1 p30 -89.54 -29.28 19.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 109.282 -179.946 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.803 ' HB3' ' HA ' ' A' ' 19' ' ' PHE . . . -54.05 -21.2 7.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.28 -179.965 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.434 ' CG ' ' O ' ' A' ' 20' ' ' ASN . 0.8 OUTLIER -92.55 52.81 1.95 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.16 . . . . 0.0 110.286 179.979 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.847 ' O ' HD13 ' A' ' 25' ' ' ILE . 1.3 m-20 -136.19 -75.54 0.43 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.544 1.153 . . . . 0.0 109.236 179.946 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.915 ' O ' HD13 ' A' ' 26' ' ' ILE . 4.8 mm -143.8 -66.51 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.287 -179.954 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.915 HD13 ' O ' ' A' ' 25' ' ' ILE . 20.5 mm -149.76 57.49 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.138 . . . . 0.0 109.258 -179.942 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.78 ' HA ' ' CE1' ' A' ' 30' ' ' HIS . 5.4 tt0 25.08 49.81 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 110.299 -179.964 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.768 ' O ' ' N ' ' A' ' 30' ' ' HIS . 3.7 ttt180 -177.56 -79.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.674 ' HE2' HG21 ' A' ' 25' ' ' ILE . 0.0 OUTLIER -30.3 -25.45 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.943 -179.965 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.78 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -58.96 -35.95 74.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 109.601 -179.981 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.658 HD23 ' CD ' ' A' ' 33' ' ' GLN . 0.2 OUTLIER -77.5 -169.52 1.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 179.948 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.626 ' HD2' ' N ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER 177.55 24.77 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.538 1.149 . . . . 0.0 110.311 179.996 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.836 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -73.42 -6.89 49.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.338 179.952 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.711 ' HB2' HD12 ' A' ' 37' ' ' LEU . 6.9 p90 -85.46 14.16 5.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.975 179.931 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 3.9 tt0 -69.68 -16.17 63.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 -179.968 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.79 ' C ' HD22 ' A' ' 36' ' ' LEU . 0.0 OUTLIER -111.18 -18.11 13.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.549 1.156 . . . . 0.0 109.277 -179.965 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.711 HD12 ' HB2' ' A' ' 34' ' ' TYR . 1.6 mt . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.527 1.142 . . . . 0.0 109.341 -179.984 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.4 ptp180 . . . . . 0 N--CA 1.452 -0.367 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 0 0 . 1 . 027 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 24.5 mt-30 59.92 59.47 2.44 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.432 1.083 . . . . 0.0 110.262 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.638 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -96.21 4.44 9.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.41 1.069 . . . . 0.0 109.355 179.931 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.469 ' CA ' ' HB2' ' A' ' 8' ' ' GLN . 0.2 OUTLIER -93.72 8.05 42.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.248 -179.962 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.604 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 13.0 mt -76.23 -18.63 15.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.148 . . . . 0.0 109.256 -179.948 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.604 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 23.6 m95 -135.62 -48.36 0.69 Allowed 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.004 -1.11 . . . . 0.0 108.004 -179.957 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 9.6 t80 -60.71 -12.9 11.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.115 . . . . 0.0 111.019 179.972 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.469 ' HB2' ' CA ' ' A' ' 4' ' ' LYS . 4.9 tt0 -104.6 24.68 11.33 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.503 1.127 . . . . 0.0 110.345 -179.983 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -137.33 99.15 3.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.589 1.181 . . . . 0.0 109.303 179.958 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.474 ' CZ ' ' HB2' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 176.01 -34.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.419 1.074 . . . . 0.0 110.259 -179.972 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.506 ' HG3' ' CD1' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -55.41 -18.17 6.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 110.29 -179.959 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -74.37 0.72 13.56 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.496 1.123 . . . . 0.0 110.999 -179.961 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 11.6 tttp -178.59 67.85 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.14 . . . . 0.0 109.356 179.986 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.582 ' O ' HG22 ' A' ' 18' ' ' VAL . 0.0 OUTLIER -80.58 55.25 2.27 Favored 'General case' 0 C--N 1.326 -0.446 0 N-CA-C 108.012 -1.107 . . . . 0.0 108.012 -179.941 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.817 ' O ' HG23 ' A' ' 18' ' ' VAL . 0.0 OUTLIER 66.9 125.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.555 1.159 . . . . 0.0 109.307 -179.984 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 3.7 ptpp? -81.72 3.89 23.95 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 109.348 179.979 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.67 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 5.8 ptt180 -111.51 -40.82 4.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.547 1.155 . . . . 0.0 110.288 -179.962 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.817 HG23 ' O ' ' A' ' 15' ' ' LYS . 61.3 t 32.73 81.53 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.47 1.106 . . . . 0.0 109.308 -179.982 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.479 ' C ' ' O ' ' A' ' 18' ' ' VAL . 19.8 m-85 30.73 29.31 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.456 1.097 . . . . 0.0 111.028 179.977 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.674 ' N ' ' O ' ' A' ' 18' ' ' VAL . 13.5 t-20 -107.17 -54.95 2.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.238 -179.973 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.566 ' O ' ' CE1' ' A' ' 30' ' ' HIS . 1.1 m-20 -81.33 -58.74 2.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.361 -179.995 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.06 -19.61 7.56 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 179.949 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.3 ttt85 -92.39 52.81 1.98 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.514 1.134 . . . . 0.0 110.253 -179.985 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.887 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.9 OUTLIER -134.72 -73.67 0.47 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.564 1.165 . . . . 0.0 109.319 179.956 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.887 HD13 ' O ' ' A' ' 24' ' ' ASP . 3.6 mm -143.08 -61.42 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 -179.981 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.853 HG22 ' O ' ' A' ' 26' ' ' ILE . 1.5 mp -161.58 60.02 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.809 ' HA ' ' CE1' ' A' ' 30' ' ' HIS . 8.6 tt0 26.31 49.63 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.155 . . . . 0.0 110.316 -179.969 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.692 ' O ' ' N ' ' A' ' 30' ' ' HIS . 3.3 ttt180 -178.25 -73.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 110.337 -179.982 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.825 ' SD ' HD13 ' A' ' 26' ' ' ILE . 0.3 OUTLIER -35.78 -20.98 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.554 1.158 . . . . 0.0 110.942 -179.94 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.809 ' CE1' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -64.55 -32.51 74.18 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.126 . . . . 0.0 109.693 179.931 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.86 HD13 ' C ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -53.84 -171.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 0.0 109.336 179.93 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.734 ' N ' HD22 ' A' ' 31' ' ' LEU . 0.0 OUTLIER 176.68 23.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 1.152 . . . . 0.0 110.269 179.997 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.782 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -68.51 -7.91 36.52 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.151 . . . . 0.0 110.291 179.988 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.421 ' O ' ' O ' ' A' ' 35' ' ' GLU . 8.2 m-85 -73.54 0.15 13.4 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 111.013 -179.983 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.471 ' O ' ' N ' ' A' ' 37' ' ' LEU . 2.4 tt0 -57.85 -155.18 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 110.293 -179.972 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.449 ' O ' ' C ' ' A' ' 37' ' ' LEU . 1.1 pp -36.1 -33.88 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 179.975 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.471 ' N ' ' O ' ' A' ' 35' ' ' GLU . 1.3 mt . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.513 1.133 . . . . 0.0 109.39 179.978 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.35 0 N-CA-C 110.334 -0.247 . . . . 0.0 110.334 . . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.502 ' O ' ' CG ' ' A' ' 8' ' ' GLN . 1.1 mt-30 -136.84 66.4 1.47 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 110.285 -179.926 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.654 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -96.39 5.85 8.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.333 179.995 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.423 ' HA ' ' ND2' ' A' ' 9' ' ' ASN . 0.0 OUTLIER -109.78 20.64 17.83 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.459 1.099 . . . . 0.0 109.328 -179.982 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.487 ' O ' ' N ' ' A' ' 7' ' ' PHE . 3.0 mm -90.26 27.09 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 109.327 -179.952 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.457 ' CD1' ' C ' ' A' ' 5' ' ' ILE . 0.7 OUTLIER 64.4 -77.13 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 108.046 -179.923 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.487 ' N ' ' O ' ' A' ' 5' ' ' ILE . 3.6 t80 -61.11 -11.59 9.26 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 111.023 179.92 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.596 ' O ' HG22 ' A' ' 3' ' ' ILE . 1.7 tt0 -105.59 13.2 30.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 110.266 -179.951 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.458 ' C ' ' HG3' ' A' ' 10' ' ' ARG . 0.4 OUTLIER -98.32 94.25 6.65 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.586 1.179 . . . . 0.0 109.263 179.997 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.458 ' HG3' ' C ' ' A' ' 9' ' ' ASN . 0.0 OUTLIER -151.98 -62.42 0.17 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.451 1.094 . . . . 0.0 110.297 179.915 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 12.7 ttt180 69.52 -55.26 0.58 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.127 . . . . 0.0 110.3 -179.975 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.435 ' N ' ' O ' ' A' ' 10' ' ' ARG . 1.7 mtt -72.72 6.69 2.34 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 111.02 179.983 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.5 tttp -161.92 29.32 0.12 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 109.264 -179.931 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.84 ' HE1' HH21 ' A' ' 17' ' ' ARG . 0.0 OUTLIER -86.6 50.85 2.08 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.547 1.154 . . . . 0.0 107.997 179.988 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.438 ' HG2' ' CZ3' ' A' ' 14' ' ' TRP . 3.4 mttp -92.93 34.85 1.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.558 1.161 . . . . 0.0 109.341 179.941 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 2.5 mttt -112.48 -14.44 13.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 109.296 179.94 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.84 HH21 ' HE1' ' A' ' 14' ' ' TRP . 0.1 OUTLIER -110.39 -16.5 13.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.451 1.094 . . . . 0.0 110.331 179.964 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.523 HG23 ' N ' ' A' ' 19' ' ' PHE . 30.7 m -54.77 -54.61 21.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 -179.985 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.523 ' N ' HG23 ' A' ' 18' ' ' VAL . 10.9 m-85 -50.06 -21.01 1.1 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.439 1.087 . . . . 0.0 110.99 179.991 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.46 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 19.4 t-20 -65.95 -60.84 2.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 20.3 m-20 -54.26 -42.83 70.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 179.954 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.55 -18.11 38.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.59 1.182 . . . . 0.0 109.311 -179.981 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.38 52.45 1.93 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 110.325 179.975 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.694 ' HB2' ' CE1' ' A' ' 30' ' ' HIS . 0.5 OUTLIER -139.65 -77.53 0.33 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.474 1.109 . . . . 0.0 109.272 -179.999 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.901 HG22 HG12 ' A' ' 26' ' ' ILE . 3.5 mp -147.75 -64.85 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.351 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.901 HG12 HG22 ' A' ' 25' ' ' ILE . 23.4 mm -148.45 48.32 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.278 -179.979 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.669 ' N ' ' CE1' ' A' ' 30' ' ' HIS . 4.2 tt0 23.1 49.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.12 . . . . 0.0 110.309 179.988 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.889 ' O ' ' N ' ' A' ' 30' ' ' HIS . 5.9 ttt180 -173.69 -87.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 110.265 -179.986 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.623 ' N ' ' CG ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER -22.3 -30.31 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.479 1.112 . . . . 0.0 111.04 -179.972 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.889 ' N ' ' O ' ' A' ' 28' ' ' ARG . 1.8 m170 -53.2 -36.92 61.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.584 -179.997 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.617 ' N ' ' O ' ' A' ' 28' ' ' ARG . 2.0 mt -75.68 -164.19 0.33 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 179.956 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.694 ' C ' ' H ' ' A' ' 34' ' ' TYR . 10.4 tpp180 -177.43 -27.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 110.278 179.939 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.664 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER 55.77 -4.47 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.484 1.115 . . . . 0.0 110.329 -179.958 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.694 ' H ' ' C ' ' A' ' 32' ' ' ARG . 2.6 m-30 -62.82 -11.46 18.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 110.973 -179.966 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.522 ' C ' ' H ' ' A' ' 37' ' ' LEU . 0.7 OUTLIER -75.17 163.85 27.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.415 1.072 . . . . 0.0 110.258 -179.981 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 1.046 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 74.83 -39.66 0.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 109.306 179.963 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.674 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.7 mt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.321 -179.992 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.459 ' C ' ' CG ' ' A' ' 2' ' ' GLN . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.371 -0.233 . . . . 0.0 110.371 . . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.729 ' C ' HD13 ' A' ' 3' ' ' ILE . 2.3 mt-30 80.24 60.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.543 1.152 . . . . 0.0 110.298 -179.972 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.941 ' N ' HD13 ' A' ' 3' ' ' ILE . 0.6 OUTLIER -87.37 29.05 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.439 1.087 . . . . 0.0 109.33 179.982 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.617 ' O ' ' C ' ' A' ' 5' ' ' ILE . 13.4 tttt -79.43 10.4 3.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.301 179.981 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.761 HG22 ' O ' ' A' ' 5' ' ' ILE . 1.1 mm 21.35 69.99 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.543 1.152 . . . . 0.0 109.322 -179.998 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.537 ' CD1' ' HB3' ' A' ' 4' ' ' LYS . 0.0 OUTLIER -71.67 -36.52 70.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 108.048 179.997 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -85.78 37.99 0.73 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 110.986 179.989 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.511 ' HB2' HG23 ' A' ' 5' ' ' ILE . 0.1 OUTLIER 175.71 37.61 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.596 1.185 . . . . 0.0 110.321 179.975 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.455 ' ND2' ' O ' ' A' ' 5' ' ' ILE . 0.4 OUTLIER -112.3 80.7 1.37 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.56 1.162 . . . . 0.0 109.268 -179.915 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 1.014 ' NH1' HG21 ' A' ' 18' ' ' VAL . 0.0 OUTLIER -136.78 -55.97 0.73 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 110.33 -179.946 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.668 ' N ' ' HG3' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -54.41 -15.77 1.87 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 110.313 -179.954 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 40.8 mtp -63.85 -9.01 12.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 111.031 179.945 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.9 tttp 175.3 81.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 0.0 109.242 179.999 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.628 ' CD2' ' CE2' ' A' ' 19' ' ' PHE . 34.0 p90 -85.96 12.42 9.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 107.997 179.981 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.569 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 42.4 pttt -37.93 99.92 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.1 . . . . 0.0 109.268 -179.973 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.575 ' O ' ' CB ' ' A' ' 17' ' ' ARG . 4.3 mttt 157.67 -18.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.281 179.962 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.575 ' CB ' ' O ' ' A' ' 16' ' ' LYS . 4.0 mmt180 90.43 35.91 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 110.375 -179.925 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 1.014 HG21 ' NH1' ' A' ' 10' ' ' ARG . 42.8 t -54.23 -63.54 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.541 1.151 . . . . 0.0 109.269 -179.943 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.628 ' CE2' ' CD2' ' A' ' 14' ' ' TRP . 3.3 m-30 -51.77 -19.44 1.66 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.092 . . . . 0.0 110.964 -179.945 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 14.8 t-20 -74.73 -56.97 4.23 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.115 . . . . 0.0 109.274 -179.972 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -58.12 -42.85 86.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 109.255 -179.943 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -62.1 -19.59 63.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.256 -179.968 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.4 mmt85 -91.55 52.48 2.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 110.335 -179.969 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.928 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.7 OUTLIER -136.12 -76.56 0.43 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.505 1.128 . . . . 0.0 109.348 179.985 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.928 HD13 ' O ' ' A' ' 24' ' ' ASP . 2.9 mm -141.85 -61.95 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.413 1.07 . . . . 0.0 109.276 -179.983 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.911 HD13 ' SD ' ' A' ' 29' ' ' MET . 1.2 mp -159.8 50.49 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.303 -179.984 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.719 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 3.7 tt0 31.22 41.33 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.495 1.122 . . . . 0.0 110.366 -179.996 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.675 ' CG ' ' N ' ' A' ' 29' ' ' MET . 3.1 ttt180 -171.35 -85.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 110.339 -179.943 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.911 ' SD ' HD13 ' A' ' 26' ' ' ILE . 5.7 ptp -44.39 -13.87 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 110.996 179.999 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.719 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -70.14 -21.61 63.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 0.0 109.56 -179.961 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.824 HD12 ' H ' ' A' ' 33' ' ' GLN . 0.2 OUTLIER -59.16 -161.16 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.587 1.18 . . . . 0.0 109.236 179.979 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.505 ' H ' ' NE2' ' A' ' 33' ' ' GLN . 0.1 OUTLIER 175.79 24.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 110.315 179.976 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.824 ' H ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -73.51 -7.17 50.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.32 179.984 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.511 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.3 p90 -89.33 26.45 1.66 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 110.977 179.996 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.691 ' OE1' HD23 ' A' ' 36' ' ' LEU . 1.6 tt0 -56.67 -162.63 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 110.257 179.968 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.691 HD23 ' OE1' ' A' ' 35' ' ' GLU . 0.7 OUTLIER -37.44 -33.57 0.07 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 109.332 -179.945 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.436 ' N ' ' O ' ' A' ' 35' ' ' GLU . 4.5 pp . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.589 1.181 . . . . 0.0 109.306 179.979 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.881 ' HD2' HD11 ' A' ' 31' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.337 -0.246 . . . . 0.0 110.337 . . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 80.5 mt-30 65.37 47.57 2.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.149 . . . . 0.0 110.332 -180.0 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.558 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.2 OUTLIER -85.18 -10.06 11.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.494 1.121 . . . . 0.0 109.31 -179.979 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.443 ' CB ' ' O ' ' A' ' 3' ' ' ILE . 0.0 OUTLIER 83.14 -4.37 1.25 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 0.0 109.35 179.981 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.607 ' O ' ' CD1' ' A' ' 6' ' ' TRP . 2.5 mt -115.68 -41.24 3.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.559 1.162 . . . . 0.0 109.284 -179.984 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.607 ' CD1' ' O ' ' A' ' 5' ' ' ILE . 0.0 OUTLIER 46.11 -93.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 179.967 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.655 ' CE1' ' NZ ' ' A' ' 15' ' ' LYS . 2.7 t80 -38.36 -53.59 1.5 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.492 1.12 . . . . 0.0 111.004 179.962 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.55 ' CB ' HG22 ' A' ' 5' ' ' ILE . 2.2 mt-30 -99.17 27.26 5.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.533 1.146 . . . . 0.0 110.341 179.955 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.487 ' OD1' ' CD ' ' A' ' 10' ' ' ARG . 4.3 t-20 -38.94 -33.35 0.11 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.579 1.174 . . . . 0.0 109.332 179.962 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.59 ' HG2' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -179.26 -33.17 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.438 1.086 . . . . 0.0 110.324 179.99 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.59 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 9.1 tpt180 67.16 -53.31 0.47 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 110.348 -179.94 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.489 ' N ' ' O ' ' A' ' 10' ' ' ARG . 8.4 ttt -42.18 -20.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 110.993 -179.949 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.648 ' C ' ' CG ' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -74.41 -84.99 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 109.308 179.981 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.857 ' CZ2' HG12 ' A' ' 18' ' ' VAL . 0.0 OUTLIER 176.43 -3.57 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.129 . . . . 0.0 107.98 179.963 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.655 ' NZ ' ' CE1' ' A' ' 7' ' ' PHE . 0.8 OUTLIER 46.7 91.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 0.0 109.327 179.953 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.527 ' O ' ' CB ' ' A' ' 17' ' ' ARG . 1.0 OUTLIER 173.05 -29.72 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.456 1.098 . . . . 0.0 109.339 -179.987 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.527 ' CB ' ' O ' ' A' ' 16' ' ' LYS . 2.1 mtt85 86.31 48.75 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 110.316 179.985 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.857 HG12 ' CZ2' ' A' ' 14' ' ' TRP . 6.4 p -37.27 96.32 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 109.263 179.997 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.499 ' N ' ' O ' ' A' ' 17' ' ' ARG . 14.7 m-85 33.84 27.3 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.548 1.155 . . . . 0.0 110.912 179.919 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.631 ' N ' ' O ' ' A' ' 18' ' ' VAL . 6.9 t-20 -89.35 -45.14 9.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.273 179.952 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -62.27 -47.07 85.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.562 1.163 . . . . 0.0 109.323 -179.963 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -58.85 -19.1 38.6 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.122 . . . . 0.0 109.288 179.947 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.56 49.13 1.44 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.571 1.17 . . . . 0.0 110.272 -179.943 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.726 ' C ' HD12 ' A' ' 25' ' ' ILE . 0.5 OUTLIER -128.99 -74.21 0.57 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 0.0 109.326 179.959 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.76 ' CG2' HD12 ' A' ' 26' ' ' ILE . 1.8 mp -149.93 -63.17 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.542 0 O-C-N 124.493 1.121 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.859 HG22 ' O ' ' A' ' 26' ' ' ILE . 1.4 mp -154.85 41.4 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 179.991 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.659 ' HA ' ' NE2' ' A' ' 30' ' ' HIS . 4.4 tt0 39.65 37.64 0.34 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.424 1.077 . . . . 0.0 110.28 179.994 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.67 ' CG ' ' N ' ' A' ' 29' ' ' MET . 5.8 ttt180 -170.26 -86.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.103 . . . . 0.0 110.315 179.978 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.705 ' CG ' ' HB ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -41.14 -16.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 110.992 -179.979 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.659 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.2 OUTLIER -65.17 -25.49 67.75 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.449 1.093 . . . . 0.0 109.571 179.994 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.881 HD11 ' HD2' ' A' ' 1' ' ' ARG . 2.1 mt -81.26 -163.65 0.64 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.448 1.092 . . . . 0.0 109.323 179.994 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.63 20.59 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 0.0 110.289 179.972 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.409 ' NE2' ' H ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -57.14 -13.13 2.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 110.287 -179.945 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.519 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 5.4 p90 -88.98 25.76 1.73 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.465 1.103 . . . . 0.0 111.041 179.937 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.452 ' C ' ' N ' ' A' ' 37' ' ' LEU . 0.3 OUTLIER -57.17 -160.37 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.327 -179.969 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.834 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.47 -29.13 0.08 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.519 1.137 . . . . 0.0 109.258 179.996 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.834 ' N ' HD13 ' A' ' 36' ' ' LEU . 4.0 pp . . . . . 0 C--N 1.326 -0.436 0 O-C-N 124.477 1.111 . . . . 0.0 109.379 -179.946 . . . . . . . . 1 1 . 1 stop_ save_