data_2rm9_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 2rm9 _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 ' 8' ' ' ARG . . . . . . . . . . . . . 2.3 mmm180 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 110.385 -0.228 . . . . 0.0 110.385 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.511 ' O ' ' C ' ' A' ' 12' ' ' GLU . 24.3 mt . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.511 ' C ' ' O ' ' A' ' 11' ' ' ILE . 5.8 mt-10 29.19 -94.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.132 . . . . 0.0 110.331 -179.903 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.5 ' N ' ' O ' ' A' ' 11' ' ' ILE . 10.6 mm -38.48 -67.79 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 109.305 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . 0.5 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 0.5 OUTLIER -39.96 -44.63 1.74 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 110.254 179.957 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.45 ' CE ' HG22 ' A' ' 11' ' ' ILE . 4.0 mptt -68.5 -56.85 6.98 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.552 1.157 . . . . 0.0 109.274 -179.917 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -44.16 -55.91 4.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.274 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.15 -50.47 68.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 110.266 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.5 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 0.0 OUTLIER -76.55 -148.81 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.551 1.157 . . . . 0.0 109.312 179.965 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 20' ' ' LYS . 16.5 mt-10 66.07 -71.87 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 110.265 179.902 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 18' ' ' LYS . 1.9 mptt -40.44 -64.78 0.48 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.541 1.151 . . . . 0.0 109.3 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 19.2 mp0 -60.35 -45.76 92.32 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 0.0 110.37 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 4.9 mp0 -53.89 178.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 110.325 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 69.1 -68.59 0.18 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.528 1.143 . . . . 0.0 109.307 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.35 -12.56 61.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.457 1.098 . . . . 0.0 110.314 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -122.04 23.32 10.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.474 1.109 . . . . 0.0 109.309 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 109.248 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.1 mtm180 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.29 -0.263 . . . . 0.0 110.29 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 109.304 -179.949 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.508 ' O ' ' C ' ' A' ' 12' ' ' GLU . 6.2 mt . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.508 ' C ' ' O ' ' A' ' 11' ' ' ILE . 4.7 mt-10 29.4 -94.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 0.0 110.364 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.494 ' N ' ' O ' ' A' ' 11' ' ' ILE . 15.2 mm -38.36 -65.16 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.14 . . . . 0.0 109.345 179.927 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 12.9 mt-10 -42.93 -47.74 5.73 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 1.15 . . . . 0.0 110.257 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 8.9 mptt -64.31 -51.75 61.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.308 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -49.49 -66.5 0.39 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.142 . . . . 0.0 110.285 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -54.18 -56.77 15.05 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.502 1.126 . . . . 0.0 110.257 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.457 ' O ' ' N ' ' A' ' 20' ' ' LYS . 49.1 mttt -73.52 -147.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . 0.404 ' O ' ' C ' ' A' ' 20' ' ' LYS . 6.7 mt-10 64.7 -74.03 0.05 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.115 . . . . 0.0 110.292 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.457 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.8 OUTLIER -40.28 -65.99 0.35 Allowed 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.537 1.148 . . . . 0.0 109.279 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -58.77 -42.54 89.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 110.292 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 4.3 mp0 -50.38 172.77 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.424 1.078 . . . . 0.0 110.331 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 70.43 -62.62 0.43 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.559 1.162 . . . . 0.0 109.373 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -77.01 -8.15 56.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.548 1.155 . . . . 0.0 110.21 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -113.5 -12.31 12.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.569 1.168 . . . . 0.0 109.293 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.401 ' O ' ' C ' ' A' ' 9' ' ' LYS . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.347 -0.242 . . . . 0.0 110.347 . . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 8' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.524 ' O ' ' C ' ' A' ' 12' ' ' GLU . 4.2 mt . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.524 ' C ' ' O ' ' A' ' 11' ' ' ILE . 4.7 mt-10 29.12 -94.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.566 1.166 . . . . 0.0 110.259 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.499 ' N ' ' O ' ' A' ' 11' ' ' ILE . 3.3 mm -38.34 -65.24 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.456 1.097 . . . . 0.0 109.31 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 11.5 mt-10 -42.81 -47.85 5.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.138 . . . . 0.0 110.277 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mptp? -64.37 -46.37 83.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 109.361 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -56.78 -55.93 28.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.564 1.165 . . . . 0.0 110.355 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -65.98 -53.34 40.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 110.288 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 20' ' ' LYS . 3.0 mtmt -74.98 -148.35 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 10.9 mt-10 64.73 -74.71 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.292 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.453 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.27 -60.92 0.98 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.493 1.121 . . . . 0.0 109.256 -180.0 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 3.1 mp0 -60.81 -42.8 98.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 110.264 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -67.03 177.56 1.69 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 110.339 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 71.72 -61.07 0.5 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.472 1.108 . . . . 0.0 109.303 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -74.53 -8.97 58.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 110.296 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -118.71 14.47 13.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 0.0 109.33 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.54 1.15 . . . . 0.0 109.288 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.8 mtm180 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.305 -0.257 . . . . 0.0 110.305 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.313 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.511 ' O ' ' C ' ' A' ' 12' ' ' GLU . 3.3 mp . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.511 ' C ' ' O ' ' A' ' 11' ' ' ILE . 4.8 mt-10 29.38 -94.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.492 1.12 . . . . 0.0 110.263 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.488 ' N ' ' O ' ' A' ' 11' ' ' ILE . 12.7 mm -38.37 -66.43 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.423 1.077 . . . . 0.0 109.299 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . 0.496 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 1.5 mt-10 -40.39 -46.22 2.34 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.476 1.11 . . . . 0.0 110.311 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.4 ' HG3' ' CG ' ' A' ' 19' ' ' GLU . 7.0 mptt -67.68 -55.05 14.75 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 109.255 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -44.47 -61.32 1.58 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.137 . . . . 0.0 110.312 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -61.2 -53.81 52.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 110.317 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.496 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 30.6 mmtt -71.31 -150.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 109.274 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . 0.4 ' CG ' ' HG3' ' A' ' 15' ' ' LYS . 9.8 mt-10 64.83 -74.14 0.05 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.535 1.147 . . . . 0.0 110.268 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 18' ' ' LYS . 1.4 mttm -40.28 -47.97 2.55 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.536 1.148 . . . . 0.0 109.262 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.8 mp0 -78.34 -41.23 34.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 110.287 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . 0.487 ' O ' ' CB ' ' A' ' 23' ' ' ALA . 0.6 OUTLIER -61.34 177.59 0.36 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.138 . . . . 0.0 110.284 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . 0.487 ' CB ' ' O ' ' A' ' 22' ' ' GLN . . . 83.74 -50.84 0.14 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.464 1.102 . . . . 0.0 109.268 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 5.0 tp10 -88.51 -19.55 26.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.281 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . 0.41 ' ND2' ' HA ' ' A' ' 22' ' ' GLN . 30.4 p30 -108.03 21.46 17.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.247 -179.933 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.27 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.351 -0.24 . . . . 0.0 110.351 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 109.267 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.508 ' O ' ' C ' ' A' ' 12' ' ' GLU . 21.3 mt . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.508 ' C ' ' O ' ' A' ' 11' ' ' ILE . 9.0 mt-10 29.33 -95.08 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.555 1.159 . . . . 0.0 110.269 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.493 ' N ' ' O ' ' A' ' 11' ' ' ILE . 15.5 mm -38.2 -64.14 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 109.343 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . 0.497 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 38.1 mt-10 -43.19 -48.81 6.54 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.456 1.098 . . . . 0.0 110.305 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.26 -56.38 14.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.441 1.088 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . 0.672 HE21 ' N ' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -43.42 -59.02 2.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 110.324 179.958 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.672 ' N ' HE21 ' A' ' 16' ' ' GLN . 0.8 OUTLIER -65.38 -52.7 51.81 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.285 -179.98 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.497 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 15.3 mmtt -72.19 -152.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 0.0 109.331 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 13.0 mt-10 62.98 -77.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 110.315 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.456 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.35 -62.7 0.72 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.561 1.163 . . . . 0.0 109.289 179.977 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 93.5 mm-40 -57.2 -46.55 82.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . 0.437 ' O ' ' N ' ' A' ' 24' ' ' GLU . 0.2 OUTLIER -56.08 -178.55 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.128 . . . . 0.0 110.343 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 69.04 -68.51 0.18 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.424 1.077 . . . . 0.0 109.32 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.437 ' N ' ' O ' ' A' ' 22' ' ' GLN . 0.3 OUTLIER -68.68 -12.75 61.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 0.0 110.335 -179.995 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -122.03 22.31 10.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.565 1.166 . . . . 0.0 109.311 -179.958 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.111 . . . . 0.0 109.257 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.1 mmm180 . . . . . 0 N--CA 1.452 -0.359 0 N-CA-C 110.321 -0.252 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 109.258 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.5 ' O ' ' C ' ' A' ' 12' ' ' GLU . 15.6 mt . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.254 -0.647 . . . . 0.0 109.254 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.5 ' C ' ' O ' ' A' ' 11' ' ' ILE . 6.6 mt-10 29.41 -94.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.146 . . . . 0.0 110.278 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.496 ' N ' ' O ' ' A' ' 11' ' ' ILE . 17.7 mm -38.21 -63.81 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . 0.42 ' O ' ' CB ' ' A' ' 18' ' ' LYS . 0.5 OUTLIER -44.32 -49.5 9.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 0.0 110.259 -179.998 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 5.9 mptt -62.63 -57.94 9.28 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -42.51 -58.59 2.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 0.0 110.337 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -65.6 -52.82 49.15 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 110.319 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.459 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.3 OUTLIER -72.72 -152.79 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.285 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 19.1 mt-10 64.04 -75.65 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.596 1.185 . . . . 0.0 110.31 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.459 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.7 OUTLIER -40.27 -64.32 0.52 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 179.963 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.5 mp0 -58.84 -46.81 86.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 0.0 110.346 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . 0.419 ' O ' ' N ' ' A' ' 24' ' ' GLU . 0.5 OUTLIER -54.31 178.94 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 110.207 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 69.43 -68.75 0.18 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.156 . . . . 0.0 109.295 -179.939 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.419 ' N ' ' O ' ' A' ' 22' ' ' GLN . 0.0 OUTLIER -67.16 -29.34 69.02 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.478 1.111 . . . . 0.0 110.315 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -90.19 -21.96 21.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.274 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.0 mmm180 . . . . . 0 N--CA 1.454 -0.25 0 N-CA-C 110.308 -0.256 . . . . 0.0 110.308 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.528 ' O ' ' C ' ' A' ' 12' ' ' GLU . 3.4 mt . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.528 ' C ' ' O ' ' A' ' 11' ' ' ILE . 7.5 mt-10 28.37 -94.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.333 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.492 ' N ' ' O ' ' A' ' 11' ' ' ILE . 13.1 mm -38.55 -65.06 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.456 1.097 . . . . 0.0 109.263 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . 0.501 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 10.7 mt-10 -43.18 -47.88 6.37 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 110.268 -179.93 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.9 mptp? -64.0 -57.28 10.17 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.562 1.164 . . . . 0.0 109.343 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -43.8 -60.26 1.88 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 110.287 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -62.77 -53.67 50.75 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 0.0 110.35 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.501 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 0.1 OUTLIER -71.61 -150.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.432 1.083 . . . . 0.0 109.28 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . 0.402 ' O ' ' C ' ' A' ' 20' ' ' LYS . 11.5 mt-10 64.65 -75.21 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 110.306 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.453 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -40.28 -59.63 1.25 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.569 1.168 . . . . 0.0 109.272 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 5.1 mt-30 -66.19 -43.43 86.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 110.239 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . 0.432 ' O ' ' N ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -48.39 171.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.278 -179.934 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 68.86 -68.41 0.18 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.573 1.171 . . . . 0.0 109.292 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.432 ' N ' ' O ' ' A' ' 22' ' ' GLN . 0.0 OUTLIER -68.21 -8.52 39.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 110.311 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 -113.47 -12.51 12.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.359 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.376 179.897 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 1.2 mtp180 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.527 ' O ' ' C ' ' A' ' 12' ' ' GLU . 2.9 mp . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.527 ' C ' ' O ' ' A' ' 11' ' ' ILE . 4.8 mt-10 27.47 -94.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 110.313 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.496 ' N ' ' O ' ' A' ' 11' ' ' ILE . 19.6 mm -38.5 -63.35 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 179.929 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -43.95 -49.36 8.52 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.449 1.093 . . . . 0.0 110.247 -179.938 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 3.0 mptt -64.05 -60.72 2.89 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.127 . . . . 0.0 109.235 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -38.99 -52.46 1.8 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.415 1.072 . . . . 0.0 110.277 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.55 -51.52 23.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 110.276 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.456 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.5 OUTLIER -73.72 -152.93 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 109.293 -179.958 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 14.6 mt-10 61.5 -80.18 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.568 1.168 . . . . 0.0 110.29 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.456 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.52 -60.44 1.12 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.088 . . . . 0.0 109.253 -179.929 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 3.2 mp0 -63.86 -33.9 76.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.439 1.087 . . . . 0.0 110.285 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -67.73 -176.06 0.61 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.441 1.088 . . . . 0.0 110.333 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 69.97 -63.08 0.41 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.532 1.145 . . . . 0.0 109.34 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.22 -25.36 65.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.33 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -93.67 -17.06 23.66 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.532 1.145 . . . . 0.0 109.307 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.427 ' NH1' ' OE2' ' A' ' 12' ' ' GLU . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.342 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.532 ' O ' ' C ' ' A' ' 12' ' ' GLU . 3.6 mt . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.532 ' C ' ' O ' ' A' ' 11' ' ' ILE . 3.4 mt-10 27.94 -94.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 110.301 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.486 ' N ' ' O ' ' A' ' 11' ' ' ILE . 3.3 mm -38.86 -64.12 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.13 . . . . 0.0 109.372 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . 0.493 ' O ' ' CB ' ' A' ' 18' ' ' LYS . 9.1 mt-10 -43.61 -48.16 7.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 110.3 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.98 -54.55 32.6 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.398 1.061 . . . . 0.0 109.265 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . 0.593 HE21 ' N ' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -46.07 -62.54 1.28 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 110.344 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.593 ' N ' HE21 ' A' ' 16' ' ' GLN . 1.3 tt0 -62.54 -53.25 57.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.348 179.905 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.493 ' CB ' ' O ' ' A' ' 14' ' ' GLU . 0.0 OUTLIER -73.39 -153.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.118 . . . . 0.0 109.299 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 6.3 mt-10 64.44 -75.0 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 0.0 110.305 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.4 OUTLIER -40.48 -60.29 1.15 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.581 1.176 . . . . 0.0 109.337 -179.988 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.8 mp0 -60.46 -46.41 90.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.44 1.088 . . . . 0.0 110.335 179.912 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 32.5 mm-40 -52.78 -175.53 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.504 1.128 . . . . 0.0 110.29 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 71.2 -61.87 0.47 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 109.324 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 5.4 tp10 -80.14 -22.17 42.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.143 . . . . 0.0 110.305 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -103.81 25.73 9.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.408 1.067 . . . . 0.0 109.317 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.428 ' HG3' ' N ' ' A' ' 9' ' ' LYS . 13.6 ptm180 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 110.358 -0.238 . . . . 0.0 110.358 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.428 ' N ' ' HG3' ' A' ' 8' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.537 1.148 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.527 ' O ' ' C ' ' A' ' 12' ' ' GLU . 32.8 mt . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.527 ' C ' ' O ' ' A' ' 11' ' ' ILE . 7.0 mt-10 28.93 -94.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 110.254 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.49 ' N ' ' O ' ' A' ' 11' ' ' ILE . 5.2 mm -38.22 -62.1 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.436 1.085 . . . . 0.0 109.304 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 18.4 mt-10 -44.89 -51.11 9.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 110.282 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 4.7 mptt -62.56 -58.84 6.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.421 1.076 . . . . 0.0 109.329 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -40.62 -56.95 1.99 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 110.31 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -64.12 -54.07 39.58 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 110.298 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.46 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.1 OUTLIER -68.54 -148.58 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.423 1.077 . . . . 0.0 109.292 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 17.0 mt-10 61.87 -79.08 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 110.261 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.46 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -40.04 -55.79 2.0 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 3.6 mp0 -62.02 -45.47 93.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 110.315 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . 0.44 ' OE1' ' N ' ' A' ' 22' ' ' GLN . 2.8 mp0 -67.37 -179.57 1.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 110.286 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 70.63 -60.88 0.49 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.393 -179.87 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 15.6 tp10 -72.54 -16.43 61.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.533 1.146 . . . . 0.0 110.296 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -119.89 23.84 10.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.28 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 -179.938 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.431 ' CA ' HD12 ' A' ' 11' ' ' ILE . 4.4 mtp180 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.312 -0.255 . . . . 0.0 110.312 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.42 ' O ' ' N ' ' A' ' 11' ' ' ILE . 2.6 tptm . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.125 . . . . 0.0 109.29 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.556 ' O ' ' C ' ' A' ' 12' ' ' GLU . 2.8 mp . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.556 ' C ' ' O ' ' A' ' 11' ' ' ILE . 4.2 mt-10 25.81 -94.39 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.497 1.123 . . . . 0.0 110.343 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.489 ' N ' ' O ' ' A' ' 11' ' ' ILE . 19.3 mm -38.94 -62.41 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.442 1.089 . . . . 0.0 109.273 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . 0.49 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 0.8 OUTLIER -44.14 -49.88 8.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 110.223 -179.933 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 8.7 tptt -63.39 -49.94 71.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.42 1.075 . . . . 0.0 109.259 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . 0.499 ' O ' ' CE ' ' A' ' 20' ' ' LYS . 0.0 OUTLIER -51.06 -58.87 4.96 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 110.235 -179.943 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.94 -52.95 53.55 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.48 1.113 . . . . 0.0 110.361 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.49 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 3.8 mmtt -69.17 -150.03 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.47 1.106 . . . . 0.0 109.286 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 7.8 mt-10 59.65 -83.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 110.28 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.499 ' CE ' ' O ' ' A' ' 16' ' ' GLN . 0.0 OUTLIER -40.29 -60.59 1.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.584 1.177 . . . . 0.0 109.293 -179.963 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.5 mp0 -65.68 -40.27 92.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 110.312 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . 0.438 ' O ' ' N ' ' A' ' 24' ' ' GLU . 1.1 tp60 -51.13 -177.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.434 1.084 . . . . 0.0 110.312 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 66.83 -73.4 0.08 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.164 . . . . 0.0 109.265 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.438 ' N ' ' O ' ' A' ' 22' ' ' GLN . 0.0 OUTLIER -63.6 -20.52 65.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 110.295 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.2 m-20 -104.66 15.69 27.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.46 1.1 . . . . 0.0 109.341 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.132 . . . . 0.0 109.326 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.311 -0.255 . . . . 0.0 110.311 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.551 1.157 . . . . 0.0 109.294 -179.937 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.519 ' O ' ' C ' ' A' ' 12' ' ' GLU . 20.9 mt . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.279 -0.637 . . . . 0.0 109.279 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.519 ' C ' ' O ' ' A' ' 11' ' ' ILE . 4.6 mt-10 29.45 -94.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.557 1.161 . . . . 0.0 110.288 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.495 ' N ' ' O ' ' A' ' 11' ' ' ILE . 10.1 mm -38.59 -69.34 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . 0.466 ' O ' ' CB ' ' A' ' 18' ' ' LYS . 0.5 OUTLIER -38.88 -37.91 0.39 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.263 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 12' ' ' GLU . 0.9 OUTLIER -75.75 -50.57 14.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.137 . . . . 0.0 109.253 -179.895 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . 0.44 ' CD ' ' N ' ' A' ' 17' ' ' GLU . 1.0 OUTLIER -49.9 -61.77 1.94 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 110.284 -179.966 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.44 ' N ' ' CD ' ' A' ' 16' ' ' GLN . 0.5 OUTLIER -59.86 -54.7 43.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.558 1.161 . . . . 0.0 110.344 179.922 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.466 ' CB ' ' O ' ' A' ' 14' ' ' GLU . 0.0 OUTLIER -71.81 -148.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.252 -179.946 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 9.4 mt-10 65.23 -74.13 0.06 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.475 1.11 . . . . 0.0 110.268 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.431 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.47 -62.19 0.81 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.261 -179.909 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -62.86 -44.24 96.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.501 1.125 . . . . 0.0 110.315 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -60.48 171.67 1.04 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.126 . . . . 0.0 110.29 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 76.26 -67.19 0.23 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 109.3 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 2.4 tp10 -69.26 -10.25 56.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.582 1.176 . . . . 0.0 110.285 -179.948 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.3 m-80 -123.97 20.01 9.19 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.433 1.083 . . . . 0.0 109.252 179.933 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.464 1.102 . . . . 0.0 109.35 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.8 mmm180 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.525 1.14 . . . . 0.0 109.246 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.511 ' O ' ' C ' ' A' ' 12' ' ' GLU . 24.8 mt . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.511 ' C ' ' O ' ' A' ' 11' ' ' ILE . 15.4 mt-10 29.45 -94.94 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.501 1.126 . . . . 0.0 110.285 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.495 ' N ' ' O ' ' A' ' 11' ' ' ILE . 11.9 mm -38.42 -64.19 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.254 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . 0.414 ' O ' ' CB ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -43.74 -48.94 8.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 110.289 -179.953 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.9 mptt -63.36 -58.33 7.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.269 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . 0.601 HE21 ' N ' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -41.99 -57.99 2.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.593 1.183 . . . . 0.0 110.335 -179.984 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.601 ' N ' HE21 ' A' ' 16' ' ' GLN . 0.0 OUTLIER -66.21 -52.56 46.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.437 1.086 . . . . 0.0 110.368 179.954 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.458 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -73.6 -153.04 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 0.0 109.231 -179.99 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 11.0 mt-10 63.08 -77.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 110.298 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.458 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.31 -56.18 2.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 109.243 -179.97 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 40.9 mm-40 -60.92 -46.84 89.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 110.363 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . 0.421 ' O ' ' N ' ' A' ' 24' ' ' GLU . 17.3 mm100 -59.0 179.64 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 110.285 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 70.47 -63.98 0.38 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 109.267 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.421 ' N ' ' O ' ' A' ' 22' ' ' GLN . 3.8 tp10 -72.54 -16.87 61.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.325 179.941 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 4.0 m-80 -119.17 25.6 10.04 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.471 1.107 . . . . 0.0 109.352 179.925 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.25 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.4 ' O ' ' C ' ' A' ' 9' ' ' LYS . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.304 -0.258 . . . . 0.0 110.304 . . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.4 ' C ' ' O ' ' A' ' 8' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.368 1.043 . . . . 0.0 109.258 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.515 ' O ' ' C ' ' A' ' 12' ' ' GLU . 9.3 mt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.515 ' C ' ' O ' ' A' ' 11' ' ' ILE . 5.7 mt-10 29.18 -94.75 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 110.338 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.502 ' N ' ' O ' ' A' ' 11' ' ' ILE . 8.7 mm -37.97 -62.38 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.24 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . 0.512 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 22.6 mt-10 -43.68 -51.39 7.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.575 1.172 . . . . 0.0 110.232 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 14.5 tptt -63.61 -59.18 4.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.347 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -38.8 -55.35 1.51 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 110.299 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.71 -49.5 38.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 110.27 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.516 ' O ' ' N ' ' A' ' 20' ' ' LYS . 5.8 mmtt -73.45 -158.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . 0.413 ' O ' ' C ' ' A' ' 20' ' ' LYS . 10.1 mt-10 64.78 -68.19 0.11 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.437 1.086 . . . . 0.0 110.294 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.516 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -38.84 -64.4 0.45 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 109.334 179.958 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 8.2 mm-40 -65.78 -37.22 85.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.423 1.077 . . . . 0.0 110.253 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . 0.428 ' OE1' ' ND2' ' A' ' 26' ' ' ASN . 1.8 tp-100 -47.55 174.55 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 0.0 110.275 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 71.79 -64.34 0.39 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.315 -179.927 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 5.8 tp10 -76.7 -6.25 51.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.147 . . . . 0.0 110.295 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -112.88 -13.44 13.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.323 179.947 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . 0.428 ' ND2' ' OE1' ' A' ' 22' ' ' GLN . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.557 1.161 . . . . 0.0 109.243 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 9' ' ' LYS . 4.4 mtp180 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.349 -0.241 . . . . 0.0 110.349 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 8' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.591 1.182 . . . . 0.0 109.318 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.509 ' O ' ' C ' ' A' ' 12' ' ' GLU . 2.4 mt . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.509 ' C ' ' O ' ' A' ' 11' ' ' ILE . 14.1 mt-10 28.79 -94.74 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 110.294 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.5 ' N ' ' O ' ' A' ' 11' ' ' ILE . 12.9 mm -38.15 -63.56 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.438 1.087 . . . . 0.0 109.287 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -44.71 -49.97 10.22 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.6 mptp? -62.44 -61.36 2.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 109.314 179.923 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -38.95 -53.89 1.71 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 0.0 110.256 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -69.59 -52.07 29.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.303 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.461 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.1 OUTLIER -71.97 -152.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 0.0 109.314 179.983 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 21.9 mt-10 63.0 -77.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 110.32 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.461 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.5 OUTLIER -40.22 -53.08 2.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.297 179.971 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 9.7 mp0 -78.73 -35.84 44.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.153 . . . . 0.0 110.316 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . 0.438 ' OE1' ' CD ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -66.78 174.67 2.8 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 110.341 179.949 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 70.33 -62.68 0.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 0.0 109.306 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -71.69 -7.0 45.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 0.0 110.251 -179.961 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.5 m-80 -112.78 -13.87 13.16 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.543 1.152 . . . . 0.0 109.248 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.418 ' HG3' ' N ' ' A' ' 9' ' ' LYS . 15.3 ptm180 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.263 -0.273 . . . . 0.0 110.263 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.418 ' N ' ' HG3' ' A' ' 8' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.414 1.071 . . . . 0.0 109.295 -179.917 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.552 ' O ' ' C ' ' A' ' 12' ' ' GLU . 3.4 mp . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.346 -0.612 . . . . 0.0 109.346 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.552 ' C ' ' O ' ' A' ' 11' ' ' ILE . 2.9 mt-10 25.9 -95.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.57 1.169 . . . . 0.0 110.324 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.474 ' N ' ' O ' ' A' ' 11' ' ' ILE . 21.7 mm -38.9 -62.06 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.148 . . . . 0.0 109.296 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . 0.505 ' O ' ' CD ' ' A' ' 18' ' ' LYS . 5.5 mt-10 -46.46 -50.73 16.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 110.333 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 6.8 mptt -60.49 -49.06 79.08 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.5 1.125 . . . . 0.0 109.319 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -54.7 -53.27 57.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 110.261 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -65.15 -54.8 24.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.157 . . . . 0.0 110.303 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.505 ' CD ' ' O ' ' A' ' 14' ' ' GLU . 0.8 OUTLIER -77.1 -146.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.436 1.085 . . . . 0.0 109.282 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 20' ' ' LYS . 8.8 mt-10 64.67 -72.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.284 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.479 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -39.83 -66.59 0.29 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.533 1.146 . . . . 0.0 109.379 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 7.6 mm-40 -60.5 -45.1 95.04 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.47 1.106 . . . . 0.0 110.336 179.934 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . 0.415 ' OE1' ' ND2' ' A' ' 26' ' ' ASN . 66.8 mm-40 -45.95 170.68 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.542 1.151 . . . . 0.0 110.278 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 76.05 -69.41 0.17 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.439 1.087 . . . . 0.0 109.317 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -76.04 -3.44 35.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 110.3 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 -118.28 -4.95 10.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 109.266 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . 0.415 ' ND2' ' OE1' ' A' ' 22' ' ' GLN . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.11 . . . . 0.0 109.331 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.7 mtp180 . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.251 -0.277 . . . . 0.0 110.251 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.507 ' O ' ' C ' ' A' ' 12' ' ' GLU . 2.8 mt . . . . . 0 N--CA 1.454 -0.257 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.507 ' C ' ' O ' ' A' ' 11' ' ' ILE . 24.1 mt-10 29.22 -95.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 110.283 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.495 ' N ' ' O ' ' A' ' 11' ' ' ILE . 9.0 mm -38.39 -66.46 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.544 1.153 . . . . 0.0 109.339 179.945 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . 0.495 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -41.96 -46.28 4.05 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.564 1.165 . . . . 0.0 110.295 179.962 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.9 mptp? -65.73 -58.11 6.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.222 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.9 mp0 -43.04 -58.56 2.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 0.0 110.307 -179.925 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -63.9 -53.68 46.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 110.263 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.495 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 3.1 mmmt -72.48 -150.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 0.0 109.285 -179.922 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 12.3 mt-10 65.08 -73.39 0.06 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.427 1.079 . . . . 0.0 110.312 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.46 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -40.09 -64.86 0.46 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.435 1.084 . . . . 0.0 109.348 179.95 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . 0.419 ' NE2' ' HA ' ' A' ' 21' ' ' GLN . 3.2 mm-40 -55.78 -48.51 75.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 110.296 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . 0.47 ' O ' ' CB ' ' A' ' 23' ' ' ALA . 61.8 mm-40 -49.39 178.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 0.0 110.29 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . 0.47 ' CB ' ' O ' ' A' ' 22' ' ' GLN . . . 81.48 -53.74 0.28 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.13 . . . . 0.0 109.277 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 10.5 mm-40 -91.71 -12.19 34.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 110.316 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -110.67 11.94 22.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 109.309 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . 0.439 ' ND2' ' OE1' ' A' ' 22' ' ' GLN . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.273 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.414 ' HG3' ' N ' ' A' ' 9' ' ' LYS . 1.3 ptm180 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.244 -0.28 . . . . 0.0 110.244 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.414 ' N ' ' HG3' ' A' ' 8' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.572 1.17 . . . . 0.0 109.296 -179.932 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.516 ' O ' ' C ' ' A' ' 12' ' ' GLU . 2.5 mp . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.516 ' C ' ' O ' ' A' ' 11' ' ' ILE . 4.3 mt-10 28.84 -94.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.306 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.498 ' N ' ' O ' ' A' ' 11' ' ' ILE . 11.3 mm -38.7 -67.19 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.412 1.07 . . . . 0.0 109.302 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . 0.491 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 2.5 mt-10 -39.73 -44.29 1.53 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.394 1.059 . . . . 0.0 110.235 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.461 ' CE ' HG22 ' A' ' 11' ' ' ILE . 1.6 mptp? -69.6 -55.1 11.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 0.0 109.344 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -45.32 -56.75 4.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.114 . . . . 0.0 110.326 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.16 -51.82 62.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 0.0 110.287 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.491 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 3.0 mmtt -74.66 -149.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.112 . . . . 0.0 109.301 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . 0.43 ' CG ' ' HG3' ' A' ' 15' ' ' LYS . 11.9 mt-10 65.45 -73.53 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.28 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 18' ' ' LYS . 13.1 mtmt -40.24 -52.42 2.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 109.306 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . 0.402 ' NE2' ' HA ' ' A' ' 21' ' ' GLN . 11.4 mm100 -75.03 -37.87 61.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.436 1.085 . . . . 0.0 110.283 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -56.63 172.98 0.21 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 110.351 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 71.19 -67.93 0.24 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.437 1.086 . . . . 0.0 109.295 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.484 ' CD ' ' O ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -69.83 -7.51 40.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 110.267 -179.946 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.3 m-20 -109.34 -12.16 14.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.602 1.189 . . . . 0.0 109.257 -179.948 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 109.266 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 5.1 mmm180 . . . . . 0 N--CA 1.454 -0.23 0 N-CA-C 110.296 -0.261 . . . . 0.0 110.296 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.515 ' O ' ' C ' ' A' ' 12' ' ' GLU . 9.2 mt . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.353 -0.61 . . . . 0.0 109.353 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.515 ' C ' ' O ' ' A' ' 11' ' ' ILE . 5.8 mt-10 29.33 -94.77 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 110.266 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.497 ' N ' ' O ' ' A' ' 11' ' ' ILE . 18.2 mm -38.11 -62.43 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -42.95 -51.01 5.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 110.314 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -60.88 -59.4 5.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.262 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -42.24 -58.14 2.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 110.275 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -63.09 -54.28 40.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 110.285 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.461 ' O ' ' N ' ' A' ' 20' ' ' LYS . 1.4 tttt -71.83 -149.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.113 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . 0.401 ' O ' ' C ' ' A' ' 20' ' ' LYS . 22.3 mt-10 64.91 -73.43 0.06 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.443 1.09 . . . . 0.0 110.286 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.461 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -39.87 -62.1 0.76 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.488 1.117 . . . . 0.0 109.373 179.929 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 50.9 mm-40 -64.38 -36.6 84.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.306 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -57.06 174.66 0.16 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 110.345 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 70.43 -64.37 0.37 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 109.288 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -75.02 -2.09 25.74 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.594 1.184 . . . . 0.0 110.345 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 -114.88 -10.0 12.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.582 1.176 . . . . 0.0 109.251 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.2 mmm180 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.286 -0.264 . . . . 0.0 110.286 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.102 . . . . 0.0 109.272 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.51 ' O ' ' C ' ' A' ' 12' ' ' GLU . 10.7 mt . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.51 ' C ' ' O ' ' A' ' 11' ' ' ILE . 11.6 mt-10 29.54 -94.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.322 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.489 ' N ' ' O ' ' A' ' 11' ' ' ILE . 1.9 mt -37.75 -63.22 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.426 1.079 . . . . 0.0 109.266 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . 0.507 ' O ' ' CD ' ' A' ' 18' ' ' LYS . 8.4 mt-10 -46.37 -50.74 16.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 0.0 110.293 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -59.58 -54.62 44.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.135 . . . . 0.0 109.27 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . 0.498 HE21 ' N ' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -48.51 -55.96 9.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 110.32 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.498 ' N ' HE21 ' A' ' 16' ' ' GLN . 0.9 OUTLIER -63.54 -54.8 30.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.458 1.099 . . . . 0.0 110.314 -179.983 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.507 ' CD ' ' O ' ' A' ' 14' ' ' GLU . 0.0 OUTLIER -78.5 -148.76 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.528 1.143 . . . . 0.0 109.268 -179.975 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . 0.409 ' O ' ' C ' ' A' ' 20' ' ' LYS . 5.8 mt-10 65.2 -70.2 0.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.572 1.17 . . . . 0.0 110.315 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.472 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.2 OUTLIER -39.63 -65.49 0.38 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.506 1.128 . . . . 0.0 109.287 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 67.1 mm-40 -69.48 -40.33 77.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.571 1.169 . . . . 0.0 110.25 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 5.6 mp0 -54.25 165.68 0.49 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.43 1.081 . . . . 0.0 110.244 -179.953 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 75.64 -58.52 0.55 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.55 1.156 . . . . 0.0 109.277 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -83.22 7.49 16.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 110.32 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.5 m-80 -131.86 10.49 4.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.44 1.088 . . . . 0.0 109.326 179.893 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.322 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.255 -0.646 . . . . 0.0 109.255 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 2.0 pp -175.99 37.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.155 . . . . 0.0 109.286 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -176.12 -43.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.932 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . 0.459 ' C ' ' HG3' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . 0.469 ' O ' ' CB2' ' A' ' 6' ' ' 2ML . 37.7 t-80 -56.65 -23.12 39.21 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.582 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' 2ML . . . . . 0.469 ' CB2' ' O ' ' A' ' 5' ' ' HIS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.441 ' CD1' HD11 ' A' ' 11' ' ' ILE . 0.8 OUTLIER -163.62 46.77 0.12 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 109.299 -179.939 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.459 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 2.3 mmm180 -103.43 -38.25 7.27 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.578 1.173 . . . . 0.0 110.385 179.927 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.427 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -74.3 -35.5 63.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' NLE . . . . . 0.427 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.511 ' O ' ' C ' ' A' ' 12' ' ' GLU . 24.3 mt -63.91 -114.1 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 109.261 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.511 ' C ' ' O ' ' A' ' 11' ' ' ILE . 5.8 mt-10 29.19 -94.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.132 . . . . 0.0 110.331 -179.903 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.5 ' N ' ' O ' ' A' ' 11' ' ' ILE . 10.6 mm -38.48 -67.79 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 109.305 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.5 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 0.5 OUTLIER -39.96 -44.63 1.74 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 110.254 179.957 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.45 ' CE ' HG22 ' A' ' 11' ' ' ILE . 4.0 mptt -68.5 -56.85 6.98 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.552 1.157 . . . . 0.0 109.274 -179.917 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -44.16 -55.91 4.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.274 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.15 -50.47 68.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 110.266 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.5 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 0.0 OUTLIER -76.55 -148.81 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.551 1.157 . . . . 0.0 109.312 179.965 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 20' ' ' LYS . 16.5 mt-10 66.07 -71.87 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 110.265 179.902 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 18' ' ' LYS . 1.9 mptt -40.44 -64.78 0.48 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.541 1.151 . . . . 0.0 109.3 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 19.2 mp0 -60.35 -45.76 92.32 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 0.0 110.37 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 4.9 mp0 -53.89 178.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 110.325 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 69.1 -68.59 0.18 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.528 1.143 . . . . 0.0 109.307 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 1.398 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -68.35 -12.56 61.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.457 1.098 . . . . 0.0 110.314 179.961 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . 0.452 ' HA ' ' CD1' ' A' ' 28' ' ' LEU . 3.4 m-80 -122.04 23.32 10.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.474 1.109 . . . . 0.0 109.309 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.421 ' O ' ' N ' ' A' ' 29' ' ' LEU . 0.5 OUTLIER -117.2 -40.83 3.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 109.248 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 1.398 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -49.53 -24.32 2.04 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.513 1.133 . . . . 0.0 109.314 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.452 ' CD1' ' HA ' ' A' ' 25' ' ' ASN . 4.3 mp -69.34 -37.81 77.84 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.421 ' N ' ' O ' ' A' ' 26' ' ' ASN . 0.6 OUTLIER -76.67 -30.67 56.88 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.496 1.123 . . . . 0.0 109.286 -179.967 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -65.01 -23.94 67.36 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 109.356 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 35.1 t70 -62.88 -68.02 0.37 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.555 1.159 . . . . 0.0 109.266 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 8.2 mm -56.58 -74.64 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.563 1.164 . . . . 0.0 109.366 179.925 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.2 pp -177.14 44.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.293 179.931 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 178.32 -39.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.962 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . 0.469 ' C ' ' HG3' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -48.01 -26.34 1.75 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.536 1.147 . . . . 0.0 109.605 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' 2ML . . . . . 0.468 ' CB2' HD21 ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.445 ' O ' ' CD1' ' A' ' 11' ' ' ILE . 0.9 OUTLIER -162.39 60.73 0.22 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.48 1.113 . . . . 0.0 109.347 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.469 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 3.1 mtm180 -108.99 -36.31 6.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.557 1.161 . . . . 0.0 110.29 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.425 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -75.82 -35.75 59.91 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 109.304 -179.949 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' NLE . . . . . 0.425 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.508 ' O ' ' C ' ' A' ' 12' ' ' GLU . 6.2 mt -64.3 -114.81 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.508 ' C ' ' O ' ' A' ' 11' ' ' ILE . 4.7 mt-10 29.4 -94.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 0.0 110.364 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.494 ' N ' ' O ' ' A' ' 11' ' ' ILE . 15.2 mm -38.36 -65.16 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.14 . . . . 0.0 109.345 179.927 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 12.9 mt-10 -42.93 -47.74 5.73 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 1.15 . . . . 0.0 110.257 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 8.9 mptt -64.31 -51.75 61.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.308 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -49.49 -66.5 0.39 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.142 . . . . 0.0 110.285 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -54.18 -56.77 15.05 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.502 1.126 . . . . 0.0 110.257 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.457 ' O ' ' N ' ' A' ' 20' ' ' LYS . 49.1 mttt -73.52 -147.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . 0.404 ' O ' ' C ' ' A' ' 20' ' ' LYS . 6.7 mt-10 64.7 -74.03 0.05 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.115 . . . . 0.0 110.292 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.457 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.8 OUTLIER -40.28 -65.99 0.35 Allowed 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.537 1.148 . . . . 0.0 109.279 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -58.77 -42.54 89.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 110.292 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 4.3 mp0 -50.38 172.77 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.424 1.078 . . . . 0.0 110.331 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 70.43 -62.62 0.43 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.559 1.162 . . . . 0.0 109.373 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 1.381 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -77.01 -8.15 56.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.548 1.155 . . . . 0.0 110.21 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . 0.421 ' HA ' ' CD1' ' A' ' 28' ' ' LEU . 1.6 m-80 -113.5 -12.31 12.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -75.95 -48.96 19.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.569 1.168 . . . . 0.0 109.293 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 1.381 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -54.65 -20.24 7.75 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.482 1.114 . . . . 0.0 109.272 179.975 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.421 ' CD1' ' HA ' ' A' ' 25' ' ' ASN . 15.1 mt -75.47 -22.04 57.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 109.309 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 16.3 mt -89.19 -47.59 7.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 0.0 109.301 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.43 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.0 OUTLIER -55.52 -19.95 11.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 109.367 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 40.3 t0 -66.53 -55.21 16.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.305 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.401 ' CG2' ' HA ' ' A' ' 30' ' ' LEU . 2.0 tp -58.74 -29.54 40.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . 0.43 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.453 1.096 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.2 pp -177.31 39.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 0.0 109.362 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 6.1 t -176.71 -39.19 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.131 . . . . 0.0 109.958 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . 0.47 ' C ' ' HG3' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . 0.412 ' N ' ' HG3' ' A' ' 8' ' ' ARG . 9.1 m170 -49.08 -29.51 5.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.59 1.181 . . . . 0.0 109.67 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' 2ML . . . . . 0.454 HB21 ' CD2' ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.5 ' O ' ' CD1' ' A' ' 11' ' ' ILE . 0.3 OUTLIER -167.04 52.01 0.07 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.524 1.14 . . . . 0.0 109.277 -179.971 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.47 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 0.9 OUTLIER -87.83 -65.71 0.99 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 110.347 179.942 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 8' ' ' ARG . 0.0 OUTLIER -40.5 -47.79 2.7 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.98 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.524 ' O ' ' C ' ' A' ' 12' ' ' GLU . 4.2 mt -66.78 -116.8 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.478 1.111 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.524 ' C ' ' O ' ' A' ' 11' ' ' ILE . 4.7 mt-10 29.12 -94.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.566 1.166 . . . . 0.0 110.259 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.499 ' N ' ' O ' ' A' ' 11' ' ' ILE . 3.3 mm -38.34 -65.24 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.456 1.097 . . . . 0.0 109.31 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 11.5 mt-10 -42.81 -47.85 5.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.138 . . . . 0.0 110.277 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mptp? -64.37 -46.37 83.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 109.361 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -56.78 -55.93 28.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.564 1.165 . . . . 0.0 110.355 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -65.98 -53.34 40.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 110.288 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 20' ' ' LYS . 3.0 mtmt -74.98 -148.35 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 10.9 mt-10 64.73 -74.71 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.292 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.453 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.27 -60.92 0.98 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.493 1.121 . . . . 0.0 109.256 -180.0 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 3.1 mp0 -60.81 -42.8 98.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 110.264 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -67.03 177.56 1.69 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 110.339 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 71.72 -61.07 0.5 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.472 1.108 . . . . 0.0 109.303 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 1.386 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.1 OUTLIER -74.53 -8.97 58.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 110.296 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -118.71 14.47 13.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 0.0 109.33 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -103.98 -43.58 5.25 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.54 1.15 . . . . 0.0 109.288 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 1.386 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -54.62 -21.72 11.34 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 -179.992 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 12.1 mt -72.78 -22.37 60.85 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.161 . . . . 0.0 109.341 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 14.6 mt -84.86 -45.95 11.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.257 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.444 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.0 OUTLIER -57.16 -18.47 15.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.145 . . . . 0.0 109.337 179.987 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -67.22 -58.35 5.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.33 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.43 ' CG2' ' HA ' ' A' ' 30' ' ' LEU . 1.4 tp -59.78 -33.62 52.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.288 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . 0.444 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.526 0 O-C-N 124.53 1.144 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.8 pp -175.52 57.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.306 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 m 171.86 -35.27 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 109.977 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . 0.449 ' C ' ' HG3' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . 0.433 ' O ' ' CB2' ' A' ' 6' ' ' 2ML . 0.9 OUTLIER -54.36 -28.18 41.35 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.53 1.144 . . . . 0.0 109.571 179.98 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' 2ML . . . . . 0.433 ' CB2' ' O ' ' A' ' 5' ' ' HIS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.498 ' O ' ' CD1' ' A' ' 11' ' ' ILE . 11.0 mt -140.86 43.22 1.83 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.552 1.157 . . . . 0.0 109.29 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.449 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 4.8 mtm180 -126.66 -42.92 1.75 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 110.305 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.422 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -72.33 -35.11 68.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.313 -179.97 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' NLE . . . . . 0.422 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.511 ' O ' ' C ' ' A' ' 12' ' ' GLU . 3.3 mp -64.12 -114.34 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.511 ' C ' ' O ' ' A' ' 11' ' ' ILE . 4.8 mt-10 29.38 -94.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.492 1.12 . . . . 0.0 110.263 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.488 ' N ' ' O ' ' A' ' 11' ' ' ILE . 12.7 mm -38.37 -66.43 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.423 1.077 . . . . 0.0 109.299 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.496 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 1.5 mt-10 -40.39 -46.22 2.34 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.476 1.11 . . . . 0.0 110.311 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.4 ' HG3' ' CG ' ' A' ' 19' ' ' GLU . 7.0 mptt -67.68 -55.05 14.75 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 109.255 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -44.47 -61.32 1.58 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.137 . . . . 0.0 110.312 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -61.2 -53.81 52.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 110.317 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.496 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 30.6 mmtt -71.31 -150.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 109.274 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . 0.4 ' CG ' ' HG3' ' A' ' 15' ' ' LYS . 9.8 mt-10 64.83 -74.14 0.05 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.535 1.147 . . . . 0.0 110.268 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 18' ' ' LYS . 1.4 mttm -40.28 -47.97 2.55 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.536 1.148 . . . . 0.0 109.262 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.8 mp0 -78.34 -41.23 34.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 110.287 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.487 ' O ' ' CB ' ' A' ' 23' ' ' ALA . 0.6 OUTLIER -61.34 177.59 0.36 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.138 . . . . 0.0 110.284 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . 0.487 ' CB ' ' O ' ' A' ' 22' ' ' GLN . . . 83.74 -50.84 0.14 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.464 1.102 . . . . 0.0 109.268 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 1.382 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 5.0 tp10 -88.51 -19.55 26.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.281 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . 0.41 ' ND2' ' HA ' ' A' ' 22' ' ' GLN . 30.4 p30 -108.03 21.46 17.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.247 -179.933 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -115.41 -46.31 2.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.27 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 1.382 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -56.8 -25.11 54.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 179.973 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.421 ' CD2' ' HG2' ' A' ' 27' ' ' LYS . 5.5 mt -71.08 -26.32 63.0 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.485 1.116 . . . . 0.0 109.355 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -87.79 -36.22 17.4 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.475 1.109 . . . . 0.0 109.328 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.41 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.1 OUTLIER -68.87 -29.8 68.17 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 0.0 109.327 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 26.2 t0 -52.89 -65.01 0.63 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.274 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 10.6 mm -49.32 -77.07 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.13 . . . . 0.0 109.236 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . 0.41 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.375 1.047 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.436 ' O ' ' CB ' ' A' ' 2' ' ' LEU . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.284 -0.635 . . . . 0.0 109.284 . . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.487 ' O ' ' CB ' ' A' ' 3' ' ' SER . 0.2 OUTLIER 82.65 41.21 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.554 1.158 . . . . 0.0 109.273 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.487 ' CB ' ' O ' ' A' ' 2' ' ' LEU . 0.5 OUTLIER 159.4 -26.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.005 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . 0.497 ' O ' ' CG ' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 31.1 t60 -68.77 -29.28 67.63 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.439 1.087 . . . . 0.0 109.602 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' 2ML . . . . . 0.457 HD23 ' CB ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -165.04 49.8 0.1 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 109.334 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.497 ' CG ' ' O ' ' A' ' 4' ' ' DPN . 0.1 OUTLIER -84.68 -39.26 18.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 0.0 110.351 -180.0 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.432 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -73.39 -35.24 65.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 109.267 179.961 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' NLE . . . . . 0.432 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.508 ' O ' ' C ' ' A' ' 12' ' ' GLU . 21.3 mt -64.5 -114.68 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.508 ' C ' ' O ' ' A' ' 11' ' ' ILE . 9.0 mt-10 29.33 -95.08 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.555 1.159 . . . . 0.0 110.269 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.493 ' N ' ' O ' ' A' ' 11' ' ' ILE . 15.5 mm -38.2 -64.14 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 109.343 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.497 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 38.1 mt-10 -43.19 -48.81 6.54 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.456 1.098 . . . . 0.0 110.305 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.26 -56.38 14.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.441 1.088 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . 0.672 HE21 ' N ' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -43.42 -59.02 2.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 110.324 179.958 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.672 ' N ' HE21 ' A' ' 16' ' ' GLN . 0.8 OUTLIER -65.38 -52.7 51.81 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.285 -179.98 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.497 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 15.3 mmtt -72.19 -152.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 0.0 109.331 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 13.0 mt-10 62.98 -77.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 110.315 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.456 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.35 -62.7 0.72 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.561 1.163 . . . . 0.0 109.289 179.977 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 93.5 mm-40 -57.2 -46.55 82.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.437 ' O ' ' N ' ' A' ' 24' ' ' GLU . 0.2 OUTLIER -56.08 -178.55 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.128 . . . . 0.0 110.343 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 69.04 -68.51 0.18 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.424 1.077 . . . . 0.0 109.32 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 1.391 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.3 OUTLIER -68.68 -12.75 61.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 0.0 110.335 -179.995 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . 0.454 ' HA ' ' CD1' ' A' ' 28' ' ' LEU . 3.4 m-80 -122.03 22.31 10.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.565 1.166 . . . . 0.0 109.311 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.447 ' O ' ' N ' ' A' ' 29' ' ' LEU . 0.5 OUTLIER -116.36 -40.5 3.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.111 . . . . 0.0 109.257 -179.977 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 1.391 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -49.41 -25.54 2.62 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.575 1.172 . . . . 0.0 109.298 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.454 ' CD1' ' HA ' ' A' ' 25' ' ' ASN . 4.2 mp -69.29 -37.95 78.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 109.341 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.447 ' N ' ' O ' ' A' ' 26' ' ' ASN . 0.4 OUTLIER -77.36 -30.18 53.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 109.284 179.931 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.436 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.0 OUTLIER -68.65 -37.23 79.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.32 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 24.4 t0 -49.36 -50.21 41.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 109.284 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . 0.403 ' CD1' ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 3.4 mt -59.29 -79.78 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.432 1.083 . . . . 0.0 109.329 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . 0.436 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.421 1.076 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.232 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.506 ' O ' ' CB ' ' A' ' 3' ' ' SER . 0.9 OUTLIER -175.43 78.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 0.0 109.314 179.991 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.506 ' CB ' ' O ' ' A' ' 2' ' ' LEU . 2.4 p 85.21 -10.17 0.8 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.417 1.073 . . . . 0.0 110.027 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . 0.5 ' O ' ' CG ' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . 0.499 ' O ' ' CB2' ' A' ' 6' ' ' 2ML . 5.5 t60 -76.5 -37.11 57.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 109.613 179.917 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' 2ML . . . . . 0.499 ' CB2' ' O ' ' A' ' 5' ' ' HIS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 61.3 mt -126.7 7.97 6.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 109.261 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.5 ' CG ' ' O ' ' A' ' 4' ' ' DPN . 3.1 mmm180 -96.38 -25.2 15.81 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.473 1.108 . . . . 0.0 110.321 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.422 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -79.17 -36.13 40.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 109.258 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' NLE . . . . . 0.422 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.5 ' O ' ' C ' ' A' ' 12' ' ' GLU . 15.6 mt -64.74 -114.75 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 0.0 109.254 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.5 ' C ' ' O ' ' A' ' 11' ' ' ILE . 6.6 mt-10 29.41 -94.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.146 . . . . 0.0 110.278 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.496 ' N ' ' O ' ' A' ' 11' ' ' ILE . 17.7 mm -38.21 -63.81 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.42 ' O ' ' CB ' ' A' ' 18' ' ' LYS . 0.5 OUTLIER -44.32 -49.5 9.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 0.0 110.259 -179.998 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 5.9 mptt -62.63 -57.94 9.28 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -42.51 -58.59 2.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 0.0 110.337 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -65.6 -52.82 49.15 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 110.319 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.459 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.3 OUTLIER -72.72 -152.79 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.285 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 19.1 mt-10 64.04 -75.65 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.596 1.185 . . . . 0.0 110.31 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.459 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.7 OUTLIER -40.27 -64.32 0.52 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 179.963 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.5 mp0 -58.84 -46.81 86.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 0.0 110.346 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.419 ' O ' ' N ' ' A' ' 24' ' ' GLU . 0.5 OUTLIER -54.31 178.94 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 110.207 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 69.43 -68.75 0.18 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.156 . . . . 0.0 109.295 -179.939 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 1.396 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -67.16 -29.34 69.02 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.478 1.111 . . . . 0.0 110.315 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -90.19 -21.96 21.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.274 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.411 ' O ' ' N ' ' A' ' 29' ' ' LEU . 0.6 OUTLIER -56.65 -47.28 80.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -179.969 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 1.396 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 2.7 mptt -44.71 -55.42 5.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.274 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 2.6 mt -43.84 -36.4 2.32 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 0.0 109.332 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.411 ' N ' ' O ' ' A' ' 26' ' ' ASN . 10.8 mt -80.95 -42.27 21.57 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.474 1.109 . . . . 0.0 109.302 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.402 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.1 OUTLIER -60.37 -22.26 63.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 179.995 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 19.6 t70 -62.34 -70.2 0.21 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 109.337 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 34.3 mm -60.4 -71.71 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.403 1.064 . . . . 0.0 109.277 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . 0.402 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.237 -0.653 . . . . 0.0 109.237 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.2 pp -176.85 45.97 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.126 . . . . 0.0 109.305 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 179.86 -38.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 110.011 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . 0.488 ' O ' ' CG ' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . 0.485 ' O ' ' CB2' ' A' ' 6' ' ' 2ML . 7.7 p-80 -77.49 -37.53 51.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.571 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' 2ML . . . . . 0.485 ' CB2' ' O ' ' A' ' 5' ' ' HIS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.465 ' O ' ' CD1' ' A' ' 11' ' ' ILE . 14.0 mt -125.84 3.25 7.4 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.562 1.164 . . . . 0.0 109.308 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.488 ' CG ' ' O ' ' A' ' 4' ' ' DPN . 2.0 mmm180 -90.4 -62.86 1.37 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.588 1.18 . . . . 0.0 110.308 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.5 -45.9 2.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.528 ' O ' ' C ' ' A' ' 12' ' ' GLU . 3.4 mt -65.54 -115.51 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.28 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.528 ' C ' ' O ' ' A' ' 11' ' ' ILE . 7.5 mt-10 28.37 -94.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.333 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.492 ' N ' ' O ' ' A' ' 11' ' ' ILE . 13.1 mm -38.55 -65.06 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.456 1.097 . . . . 0.0 109.263 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.501 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 10.7 mt-10 -43.18 -47.88 6.37 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 110.268 -179.93 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.9 mptp? -64.0 -57.28 10.17 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.562 1.164 . . . . 0.0 109.343 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -43.8 -60.26 1.88 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 110.287 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -62.77 -53.67 50.75 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 0.0 110.35 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.501 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 0.1 OUTLIER -71.61 -150.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.432 1.083 . . . . 0.0 109.28 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . 0.402 ' O ' ' C ' ' A' ' 20' ' ' LYS . 11.5 mt-10 64.65 -75.21 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 110.306 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.453 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -40.28 -59.63 1.25 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.569 1.168 . . . . 0.0 109.272 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 5.1 mt-30 -66.19 -43.43 86.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 110.239 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.432 ' O ' ' N ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -48.39 171.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.278 -179.934 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 68.86 -68.41 0.18 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.573 1.171 . . . . 0.0 109.292 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 1.367 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -68.21 -8.52 39.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 110.311 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 -113.47 -12.51 12.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.359 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -76.16 -49.5 17.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.376 179.897 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 1.367 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -53.66 -23.6 11.77 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.5 1.125 . . . . 0.0 109.317 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 10.3 mt -73.88 -36.46 64.8 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.533 1.145 . . . . 0.0 109.3 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -78.93 -38.57 36.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.588 1.18 . . . . 0.0 109.296 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.443 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.0 OUTLIER -61.24 -40.99 96.1 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.403 1.065 . . . . 0.0 109.327 179.938 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 31.3 t70 -46.46 -57.89 4.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 109.309 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . 0.443 ' CD2' HB23 ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 24.7 mm -52.45 -77.26 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.1 . . . . 0.0 109.317 179.923 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . 0.443 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.473 1.108 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -177.44 79.48 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.46 1.1 . . . . 0.0 109.274 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.448 ' O ' ' CB ' ' A' ' 4' ' ' DPN . 1.1 m 77.44 7.17 2.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.574 1.171 . . . . 0.0 109.907 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . 0.448 ' CB ' ' O ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -52.52 -31.66 36.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 109.595 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' 2ML . . . . . 0.441 HD12 ' CA ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.419 ' C ' ' CD1' ' A' ' 11' ' ' ILE . 45.8 mt -131.69 40.63 3.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 0.0 109.308 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 1.2 mtp180 -140.47 -45.98 0.41 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.14 . . . . 0.0 110.285 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.416 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -77.2 -37.77 52.84 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' NLE . . . . . 0.471 ' CD ' HG13 ' A' ' 11' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.527 ' O ' ' C ' ' A' ' 12' ' ' GLU . 2.9 mp -79.18 -116.25 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.527 ' C ' ' O ' ' A' ' 11' ' ' ILE . 4.8 mt-10 27.47 -94.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 110.313 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.496 ' N ' ' O ' ' A' ' 11' ' ' ILE . 19.6 mm -38.5 -63.35 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 179.929 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -43.95 -49.36 8.52 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.449 1.093 . . . . 0.0 110.247 -179.938 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 3.0 mptt -64.05 -60.72 2.89 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.127 . . . . 0.0 109.235 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -38.99 -52.46 1.8 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.415 1.072 . . . . 0.0 110.277 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.55 -51.52 23.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 110.276 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.456 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.5 OUTLIER -73.72 -152.93 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 109.293 -179.958 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 14.6 mt-10 61.5 -80.18 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.568 1.168 . . . . 0.0 110.29 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.456 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.52 -60.44 1.12 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.088 . . . . 0.0 109.253 -179.929 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 3.2 mp0 -63.86 -33.9 76.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.439 1.087 . . . . 0.0 110.285 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -67.73 -176.06 0.61 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.441 1.088 . . . . 0.0 110.333 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 69.97 -63.08 0.41 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.532 1.145 . . . . 0.0 109.34 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 1.377 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -68.22 -25.36 65.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.33 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -93.67 -17.06 23.66 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.532 1.145 . . . . 0.0 109.307 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.423 ' O ' ' N ' ' A' ' 29' ' ' LEU . 0.7 OUTLIER -62.5 -47.13 85.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 1.377 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 2.0 mptt -46.33 -51.86 13.89 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 2.5 mt -45.93 -30.32 1.72 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 109.344 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.423 ' N ' ' O ' ' A' ' 26' ' ' ASN . 0.2 OUTLIER -80.47 -40.87 25.4 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.516 1.135 . . . . 0.0 109.348 179.961 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.437 ' N ' ' O ' ' A' ' 27' ' ' LYS . 0.1 OUTLIER -56.24 -38.01 70.51 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 0.0 109.321 179.92 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 59.6 t0 -46.96 -58.9 3.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.394 1.059 . . . . 0.0 109.23 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . 0.467 HD12 ' C ' ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.488 ' O ' ' CG2' ' A' ' 33' ' ' ILE . 4.2 mt -99.02 40.46 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 109.323 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.465 1.103 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.245 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 2.2 pp -176.9 41.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.309 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 79.6 p -176.86 -38.7 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.5 1.125 . . . . 0.0 109.976 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . 0.444 ' O ' ' N ' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . 0.422 ' O ' ' CB2' ' A' ' 6' ' ' 2ML . 19.2 m170 -68.6 -11.19 59.72 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 0.0 109.598 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' 2ML . . . . . 0.493 ' CB2' ' CD2' ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -171.81 35.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 109.341 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.444 ' N ' ' O ' ' A' ' 4' ' ' DPN . 0.3 OUTLIER -66.32 -37.68 85.93 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.424 1.078 . . . . 0.0 110.288 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.441 ' O ' ' C ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -64.65 -50.99 64.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.342 179.966 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' NLE . . . . . 0.441 ' C ' ' O ' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.532 ' O ' ' C ' ' A' ' 12' ' ' GLU . 3.6 mt -69.54 -117.21 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.532 ' C ' ' O ' ' A' ' 11' ' ' ILE . 3.4 mt-10 27.94 -94.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 110.301 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.486 ' N ' ' O ' ' A' ' 11' ' ' ILE . 3.3 mm -38.86 -64.12 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.13 . . . . 0.0 109.372 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.493 ' O ' ' CB ' ' A' ' 18' ' ' LYS . 9.1 mt-10 -43.61 -48.16 7.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 110.3 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.98 -54.55 32.6 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.398 1.061 . . . . 0.0 109.265 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . 0.593 HE21 ' N ' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -46.07 -62.54 1.28 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 110.344 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.593 ' N ' HE21 ' A' ' 16' ' ' GLN . 1.3 tt0 -62.54 -53.25 57.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.348 179.905 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.493 ' CB ' ' O ' ' A' ' 14' ' ' GLU . 0.0 OUTLIER -73.39 -153.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.118 . . . . 0.0 109.299 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 6.3 mt-10 64.44 -75.0 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 0.0 110.305 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.4 OUTLIER -40.48 -60.29 1.15 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.581 1.176 . . . . 0.0 109.337 -179.988 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.8 mp0 -60.46 -46.41 90.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.44 1.088 . . . . 0.0 110.335 179.912 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 32.5 mm-40 -52.78 -175.53 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.504 1.128 . . . . 0.0 110.29 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 71.2 -61.87 0.47 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 109.324 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 1.372 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 5.4 tp10 -80.14 -22.17 42.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.143 . . . . 0.0 110.305 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . 0.461 ' HA ' ' CD2' ' A' ' 28' ' ' LEU . 3.4 m-80 -103.81 25.73 9.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.408 1.067 . . . . 0.0 109.317 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -118.39 -46.79 2.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 1.372 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -61.42 -28.44 69.26 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 109.36 179.917 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.461 ' CD2' ' HA ' ' A' ' 25' ' ' ASN . 2.7 pp -73.97 -34.02 64.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 109.35 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.469 HD13 ' CD1' ' A' ' 33' ' ' ILE . 0.3 OUTLIER -84.23 -32.78 24.3 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 109.313 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.427 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.1 OUTLIER -76.02 -15.59 60.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.303 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 16.4 t70 -60.69 -61.82 2.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.434 1.084 . . . . 0.0 109.334 179.927 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . 0.402 HD11 ' N ' ' A' ' 33' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.469 ' CD1' HD13 ' A' ' 29' ' ' LEU . 1.5 mt -58.08 -72.17 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.559 1.162 . . . . 0.0 109.267 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . 0.427 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.496 1.122 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.259 -0.645 . . . . 0.0 109.259 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -178.19 84.22 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 109.359 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.434 ' O ' ' CB ' ' A' ' 4' ' ' DPN . 4.7 m 75.9 7.09 3.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.139 . . . . 0.0 109.922 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . 0.434 ' CB ' ' O ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . 0.476 ' HA ' ' CD ' ' A' ' 8' ' ' ARG . 2.1 t-160 -75.28 -32.08 60.92 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.571 1.169 . . . . 0.0 109.612 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' 2ML . . . . . 0.491 ' O ' ' CD2' ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.491 ' CD2' ' O ' ' A' ' 6' ' ' 2ML . 5.4 mt -148.63 90.54 1.79 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.463 1.102 . . . . 0.0 109.29 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.476 ' CD ' ' HA ' ' A' ' 5' ' ' HIS . 13.6 ptm180 179.77 -36.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.358 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.428 ' N ' ' HG3' ' A' ' 8' ' ' ARG . 0.0 OUTLIER -81.47 -37.95 27.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.537 1.148 . . . . 0.0 109.319 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' NLE . . . . . 0.467 ' CD ' HG13 ' A' ' 11' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.527 ' O ' ' C ' ' A' ' 12' ' ' GLU . 32.8 mt -79.27 -119.21 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.291 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.527 ' C ' ' O ' ' A' ' 11' ' ' ILE . 7.0 mt-10 28.93 -94.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 110.254 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.49 ' N ' ' O ' ' A' ' 11' ' ' ILE . 5.2 mm -38.22 -62.1 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.436 1.085 . . . . 0.0 109.304 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 18.4 mt-10 -44.89 -51.11 9.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 110.282 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 4.7 mptt -62.56 -58.84 6.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.421 1.076 . . . . 0.0 109.329 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -40.62 -56.95 1.99 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 110.31 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -64.12 -54.07 39.58 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 110.298 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.46 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.1 OUTLIER -68.54 -148.58 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.423 1.077 . . . . 0.0 109.292 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 17.0 mt-10 61.87 -79.08 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 110.261 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.46 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -40.04 -55.79 2.0 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 3.6 mp0 -62.02 -45.47 93.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 110.315 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.44 ' N ' ' OE1' ' A' ' 22' ' ' GLN . 2.8 mp0 -67.37 -179.57 1.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 110.286 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 70.63 -60.88 0.49 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.393 -179.87 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 1.401 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 15.6 tp10 -72.54 -16.43 61.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.533 1.146 . . . . 0.0 110.296 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -119.89 23.84 10.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.28 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.415 ' O ' ' N ' ' A' ' 29' ' ' LEU . 0.7 OUTLIER -115.84 -39.67 3.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 -179.938 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 1.401 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -54.6 -27.05 36.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 0.0 109.237 -179.944 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.418 ' N ' ' HG2' ' A' ' 27' ' ' LYS . 1.5 pp -76.72 -23.41 53.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.552 1.157 . . . . 0.0 109.25 -179.933 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.415 ' N ' ' O ' ' A' ' 26' ' ' ASN . 0.2 OUTLIER -90.54 -18.45 25.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.443 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.3 OUTLIER -80.03 -19.34 47.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 109.323 -179.945 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 27.1 t70 -73.78 -61.41 1.85 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.531 1.144 . . . . 0.0 109.317 179.913 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.441 ' CG2' ' HA ' ' A' ' 30' ' ' LEU . 0.1 OUTLIER -80.28 -32.52 13.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 109.349 179.921 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . 0.443 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -178.27 41.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 109.258 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 11.4 t -178.63 -38.99 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.579 1.175 . . . . 0.0 110.008 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . 0.465 ' C ' ' HG3' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 18.5 m170 -49.98 -23.22 1.89 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.11 . . . . 0.0 109.565 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' 2ML . . . . . 0.457 ' N ' ' C ' ' A' ' 4' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.438 ' O ' ' CD1' ' A' ' 11' ' ' ILE . 1.3 pp -152.26 60.05 0.83 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.482 1.114 . . . . 0.0 109.321 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.465 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 4.4 mtp180 -134.75 -73.21 0.47 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.436 1.085 . . . . 0.0 110.312 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.494 ' O ' ' C ' ' A' ' 10' ' ' NLE . 2.6 tptm -46.98 -57.77 4.66 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.125 . . . . 0.0 109.29 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' NLE . . . . . 0.494 ' C ' ' O ' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.556 ' O ' ' C ' ' A' ' 12' ' ' GLU . 2.8 mp -80.01 -114.54 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.582 1.176 . . . . 0.0 109.297 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.556 ' C ' ' O ' ' A' ' 11' ' ' ILE . 4.2 mt-10 25.81 -94.39 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.497 1.123 . . . . 0.0 110.343 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.489 ' N ' ' O ' ' A' ' 11' ' ' ILE . 19.3 mm -38.94 -62.41 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.442 1.089 . . . . 0.0 109.273 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.49 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 0.8 OUTLIER -44.14 -49.88 8.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 110.223 -179.933 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 8.7 tptt -63.39 -49.94 71.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.42 1.075 . . . . 0.0 109.259 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . 0.499 ' O ' ' CE ' ' A' ' 20' ' ' LYS . 0.0 OUTLIER -51.06 -58.87 4.96 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 110.235 -179.943 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.94 -52.95 53.55 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.48 1.113 . . . . 0.0 110.361 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.49 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 3.8 mmtt -69.17 -150.03 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.47 1.106 . . . . 0.0 109.286 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 7.8 mt-10 59.65 -83.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 110.28 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.499 ' CE ' ' O ' ' A' ' 16' ' ' GLN . 0.0 OUTLIER -40.29 -60.59 1.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.584 1.177 . . . . 0.0 109.293 -179.963 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.5 mp0 -65.68 -40.27 92.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 110.312 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.438 ' O ' ' N ' ' A' ' 24' ' ' GLU . 1.1 tp60 -51.13 -177.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.434 1.084 . . . . 0.0 110.312 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 66.83 -73.4 0.08 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.164 . . . . 0.0 109.265 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 1.362 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -63.6 -20.52 65.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 110.295 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.2 m-20 -104.66 15.69 27.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.46 1.1 . . . . 0.0 109.341 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -103.15 -43.76 5.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.132 . . . . 0.0 109.326 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 1.362 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 1.2 mptt -47.37 -63.68 0.98 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.539 1.15 . . . . 0.0 109.245 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -43.32 -27.93 0.29 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.524 1.14 . . . . 0.0 109.319 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.401 ' N ' ' C ' ' A' ' 27' ' ' LYS . 17.4 mt -84.94 -47.76 9.96 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.448 1.092 . . . . 0.0 109.265 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -56.59 -45.58 81.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 109.281 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . 0.457 ' O ' ' CB2' ' A' ' 32' ' ' 2ML . 4.6 t70 -41.67 -44.5 3.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 109.336 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . 0.457 ' CB2' ' O ' ' A' ' 31' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 46.3 mm -49.53 -73.51 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.538 1.149 . . . . 0.0 109.307 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.481 ' N ' ' CB ' ' A' ' 5' ' ' HIS . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 2.0 pp -148.57 64.17 1.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.347 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.501 ' O ' ' CG ' ' A' ' 4' ' ' DPN . 0.5 OUTLIER 66.55 56.1 0.77 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.959 -179.98 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . 0.501 ' CG ' ' O ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . 0.481 ' CB ' ' N ' ' A' ' 1' ' ' ASP . 23.2 t60 -73.89 -16.49 61.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.421 1.075 . . . . 0.0 109.526 -179.903 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' 2ML . . . . . 0.476 ' CB2' ' O ' ' A' ' 5' ' ' HIS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 14.2 mt -127.48 29.2 5.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.298 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -114.73 -33.51 5.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 110.311 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.424 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -75.89 -35.78 59.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.551 1.157 . . . . 0.0 109.294 -179.937 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' NLE . . . . . 0.424 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.519 ' O ' ' C ' ' A' ' 12' ' ' GLU . 20.9 mt -63.36 -114.4 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.519 ' C ' ' O ' ' A' ' 11' ' ' ILE . 4.6 mt-10 29.45 -94.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.557 1.161 . . . . 0.0 110.288 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.495 ' N ' ' O ' ' A' ' 11' ' ' ILE . 10.1 mm -38.59 -69.34 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.466 ' O ' ' CB ' ' A' ' 18' ' ' LYS . 0.5 OUTLIER -38.88 -37.91 0.39 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.263 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 12' ' ' GLU . 0.9 OUTLIER -75.75 -50.57 14.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.137 . . . . 0.0 109.253 -179.895 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . 0.44 ' CD ' ' N ' ' A' ' 17' ' ' GLU . 1.0 OUTLIER -49.9 -61.77 1.94 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 110.284 -179.966 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.44 ' N ' ' CD ' ' A' ' 16' ' ' GLN . 0.5 OUTLIER -59.86 -54.7 43.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.558 1.161 . . . . 0.0 110.344 179.922 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.466 ' CB ' ' O ' ' A' ' 14' ' ' GLU . 0.0 OUTLIER -71.81 -148.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.252 -179.946 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 9.4 mt-10 65.23 -74.13 0.06 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.475 1.11 . . . . 0.0 110.268 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.431 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.47 -62.19 0.81 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.261 -179.909 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -62.86 -44.24 96.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.501 1.125 . . . . 0.0 110.315 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -60.48 171.67 1.04 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.126 . . . . 0.0 110.29 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 76.26 -67.19 0.23 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 109.3 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 1.401 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 2.4 tp10 -69.26 -10.25 56.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.582 1.176 . . . . 0.0 110.285 -179.948 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . 0.451 ' HA ' ' CD1' ' A' ' 28' ' ' LEU . 3.3 m-80 -123.97 20.01 9.19 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.433 1.083 . . . . 0.0 109.252 179.933 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.411 ' O ' ' N ' ' A' ' 29' ' ' LEU . 0.6 OUTLIER -112.78 -39.34 4.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.464 1.102 . . . . 0.0 109.35 179.967 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 1.401 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -49.93 -25.2 3.03 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.548 1.155 . . . . 0.0 109.316 179.983 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.451 ' CD1' ' HA ' ' A' ' 25' ' ' ASN . 4.3 mp -69.85 -36.52 75.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.289 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.411 ' N ' ' O ' ' A' ' 26' ' ' ASN . 8.9 mt -77.89 -33.13 52.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.159 . . . . 0.0 109.337 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.402 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.1 OUTLIER -64.52 -43.76 93.05 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.587 1.179 . . . . 0.0 109.306 179.981 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 11.7 t70 -43.62 -54.9 4.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.489 1.118 . . . . 0.0 109.251 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 7.3 mt -57.42 -78.32 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.55 1.156 . . . . 0.0 109.253 -179.911 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . 0.402 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.426 1.079 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.519 ' O ' ' CB ' ' A' ' 3' ' ' SER . 10.1 mt -90.95 39.79 1.0 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 109.303 -179.953 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.519 ' CB ' ' O ' ' A' ' 2' ' ' LEU . 0.3 OUTLIER 86.81 -14.32 0.48 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.984 179.97 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . 0.471 ' C ' ' HG3' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 24.9 t60 -57.88 -18.08 20.45 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.596 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' 2ML . . . . . 0.512 ' CB2' ' CD2' ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -161.78 54.44 0.25 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 1.099 . . . . 0.0 109.311 -179.891 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.471 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 3.8 mmm180 -106.95 -37.94 6.19 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.288 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.433 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -76.11 -35.7 59.18 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.525 1.14 . . . . 0.0 109.246 -179.969 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' NLE . . . . . 0.433 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.511 ' O ' ' C ' ' A' ' 12' ' ' GLU . 24.8 mt -65.55 -115.13 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.565 1.165 . . . . 0.0 109.294 179.933 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.511 ' C ' ' O ' ' A' ' 11' ' ' ILE . 15.4 mt-10 29.45 -94.94 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.501 1.126 . . . . 0.0 110.285 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.495 ' N ' ' O ' ' A' ' 11' ' ' ILE . 11.9 mm -38.42 -64.19 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.254 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.414 ' O ' ' CB ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -43.74 -48.94 8.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 110.289 -179.953 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.9 mptt -63.36 -58.33 7.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.269 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . 0.601 HE21 ' N ' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -41.99 -57.99 2.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.593 1.183 . . . . 0.0 110.335 -179.984 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.601 ' N ' HE21 ' A' ' 16' ' ' GLN . 0.0 OUTLIER -66.21 -52.56 46.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.437 1.086 . . . . 0.0 110.368 179.954 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.458 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -73.6 -153.04 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 0.0 109.231 -179.99 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 11.0 mt-10 63.08 -77.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 110.298 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.458 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.31 -56.18 2.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 109.243 -179.97 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 40.9 mm-40 -60.92 -46.84 89.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 110.363 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.421 ' O ' ' N ' ' A' ' 24' ' ' GLU . 17.3 mm100 -59.0 179.64 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 110.285 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 70.47 -63.98 0.38 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 109.267 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 1.398 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 3.8 tp10 -72.54 -16.87 61.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.325 179.941 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . 0.447 ' HA ' ' CD2' ' A' ' 28' ' ' LEU . 4.0 m-80 -119.17 25.6 10.04 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.471 1.107 . . . . 0.0 109.352 179.925 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -117.92 -40.73 2.96 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.25 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 1.398 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -53.73 -26.96 25.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.127 . . . . 0.0 109.26 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.447 ' CD2' ' HA ' ' A' ' 25' ' ' ASN . 2.9 pp -78.15 -23.59 47.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 109.359 179.937 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.449 ' CD1' HD12 ' A' ' 33' ' ' ILE . 0.2 OUTLIER -83.51 -36.5 24.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 179.958 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.432 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.1 OUTLIER -66.16 -39.78 90.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -179.997 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 31.3 t0 -44.32 -54.97 5.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.423 1.077 . . . . 0.0 109.293 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . 0.4 ' HG ' ' N ' ' A' ' 33' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.449 HD12 ' CD1' ' A' ' 29' ' ' LEU . 71.0 mt -66.3 -82.64 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.1 . . . . 0.0 109.262 -179.923 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . 0.432 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.457 1.098 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.1 pp -176.21 50.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.155 . . . . 0.0 109.319 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 66.7 p 178.28 -36.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.035 179.948 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . 0.431 ' C ' ' N ' ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . 0.417 ' O ' ' CB2' ' A' ' 6' ' ' 2ML . 2.0 t-80 -56.93 -18.52 13.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.572 1.17 . . . . 0.0 109.58 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' 2ML . . . . . 0.431 ' N ' ' C ' ' A' ' 4' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.459 ' O ' ' CD1' ' A' ' 11' ' ' ILE . 0.3 OUTLIER -162.21 50.25 0.19 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.571 1.169 . . . . 0.0 109.295 179.978 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.4 ' O ' ' C ' ' A' ' 9' ' ' LYS . 0.4 OUTLIER -95.39 -71.98 0.65 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.304 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.4 ' C ' ' O ' ' A' ' 8' ' ' ARG . 0.0 OUTLIER -40.32 -47.23 2.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.368 1.043 . . . . 0.0 109.258 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.515 ' O ' ' C ' ' A' ' 12' ' ' GLU . 9.3 mt -68.23 -117.85 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.437 1.086 . . . . 0.0 109.264 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.515 ' C ' ' O ' ' A' ' 11' ' ' ILE . 5.7 mt-10 29.18 -94.75 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 110.338 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.502 ' N ' ' O ' ' A' ' 11' ' ' ILE . 8.7 mm -37.97 -62.38 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.24 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.512 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 22.6 mt-10 -43.68 -51.39 7.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.575 1.172 . . . . 0.0 110.232 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 14.5 tptt -63.61 -59.18 4.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.347 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -38.8 -55.35 1.51 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 110.299 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.71 -49.5 38.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 110.27 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.516 ' O ' ' N ' ' A' ' 20' ' ' LYS . 5.8 mmtt -73.45 -158.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . 0.413 ' O ' ' C ' ' A' ' 20' ' ' LYS . 10.1 mt-10 64.78 -68.19 0.11 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.437 1.086 . . . . 0.0 110.294 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.516 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -38.84 -64.4 0.45 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 109.334 179.958 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 8.2 mm-40 -65.78 -37.22 85.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.423 1.077 . . . . 0.0 110.253 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.428 ' OE1' ' ND2' ' A' ' 26' ' ' ASN . 1.8 tp-100 -47.55 174.55 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 0.0 110.275 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 71.79 -64.34 0.39 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.315 -179.927 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 1.396 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 5.8 tp10 -76.7 -6.25 51.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.147 . . . . 0.0 110.295 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . 0.462 ' HA ' ' CD1' ' A' ' 28' ' ' LEU . 0.8 OUTLIER -112.88 -13.44 13.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.323 179.947 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.428 ' ND2' ' OE1' ' A' ' 22' ' ' GLN . 0.7 OUTLIER -72.99 -51.93 16.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.557 1.161 . . . . 0.0 109.243 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 1.396 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -51.92 -22.42 3.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 109.33 179.982 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.462 ' CD1' ' HA ' ' A' ' 25' ' ' ASN . 12.5 mt -75.04 -39.78 60.79 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.439 1.087 . . . . 0.0 109.354 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -83.16 -19.23 36.99 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.522 1.139 . . . . 0.0 109.308 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -78.71 -34.98 45.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 109.283 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 9.0 t70 -54.78 -54.62 39.71 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 0.0 109.304 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 96.4 mt -68.75 -64.01 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.517 1.136 . . . . 0.0 109.299 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.491 1.119 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.402 ' N ' ' HG ' ' A' ' 6' ' ' 2ML . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.6 pp -110.62 36.05 3.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.549 1.156 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.453 ' C ' ' CG ' ' A' ' 4' ' ' DPN . 0.1 OUTLIER 53.06 51.32 16.0 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.53 1.144 . . . . 0.0 109.965 179.939 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . 0.521 ' CE2' HD21 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 4.4 m170 -48.43 -24.1 1.15 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 109.579 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' 2ML . . . . . 0.502 HB11 ' CE2' ' A' ' 4' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.521 HD21 ' CE2' ' A' ' 4' ' ' DPN . 0.9 OUTLIER -150.23 68.92 0.99 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.095 . . . . 0.0 109.265 -179.946 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.454 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 4.4 mtp180 -135.36 -83.18 0.41 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.455 1.097 . . . . 0.0 110.349 179.947 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 8' ' ' ARG . 0.0 OUTLIER -40.34 -46.6 2.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.591 1.182 . . . . 0.0 109.318 179.965 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' NLE . . . . . 0.465 ' HD2' ' C ' ' A' ' 10' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.509 ' O ' ' C ' ' A' ' 12' ' ' GLU . 2.4 mt -66.46 -115.91 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.428 1.08 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.509 ' C ' ' O ' ' A' ' 11' ' ' ILE . 14.1 mt-10 28.79 -94.74 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 110.294 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.5 ' N ' ' O ' ' A' ' 11' ' ' ILE . 12.9 mm -38.15 -63.56 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.438 1.087 . . . . 0.0 109.287 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -44.71 -49.97 10.22 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.6 mptp? -62.44 -61.36 2.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 109.314 179.923 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -38.95 -53.89 1.71 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 0.0 110.256 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -69.59 -52.07 29.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.303 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.461 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.1 OUTLIER -71.97 -152.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 0.0 109.314 179.983 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 21.9 mt-10 63.0 -77.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 110.32 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.461 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.5 OUTLIER -40.22 -53.08 2.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.297 179.971 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 9.7 mp0 -78.73 -35.84 44.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.153 . . . . 0.0 110.316 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.438 ' OE1' ' CD ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -66.78 174.67 2.8 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 110.341 179.949 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 70.33 -62.68 0.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 0.0 109.306 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 1.35 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 1.7 mm-40 -71.69 -7.0 45.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 0.0 110.251 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . 0.456 ' HA ' ' CD1' ' A' ' 28' ' ' LEU . 3.5 m-80 -112.78 -13.87 13.16 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -74.74 -50.9 15.73 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.543 1.152 . . . . 0.0 109.248 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 1.35 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -52.31 -24.03 6.8 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.155 . . . . 0.0 109.358 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.456 ' CD1' ' HA ' ' A' ' 25' ' ' ASN . 13.3 mt -71.92 -33.56 68.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 109.341 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 14.2 mt -84.27 -46.57 11.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.122 . . . . 0.0 109.347 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.412 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.0 OUTLIER -54.32 -36.7 64.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.152 . . . . 0.0 109.292 179.965 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 36.4 t0 -47.46 -54.29 11.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 1.152 . . . . 0.0 109.365 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 3.7 mt -49.43 -75.31 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.144 . . . . 0.0 109.327 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . 0.412 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.102 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.1 pp -177.97 42.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.301 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.462 ' HA ' ' CD1' ' A' ' 6' ' ' 2ML . 12.1 t -175.54 -39.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 110.016 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . 0.475 ' HA ' ' CD ' ' A' ' 8' ' ' ARG . 12.1 t60 -60.34 -28.54 68.24 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.562 1.164 . . . . 0.0 109.588 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' 2ML . . . . . 0.47 HB21 ' CD2' ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.504 ' O ' ' CD1' ' A' ' 11' ' ' ILE . 0.8 OUTLIER -174.82 69.68 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 0.0 109.241 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.475 ' CD ' ' HA ' ' A' ' 5' ' ' HIS . 15.3 ptm180 -119.89 -40.25 2.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.115 . . . . 0.0 110.263 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.418 ' N ' ' HG3' ' A' ' 8' ' ' ARG . 0.0 OUTLIER -69.56 -38.87 77.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.414 1.071 . . . . 0.0 109.295 -179.917 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.552 ' O ' ' C ' ' A' ' 12' ' ' GLU . 3.4 mp -69.85 -115.98 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.547 1.154 . . . . 0.0 109.346 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.552 ' C ' ' O ' ' A' ' 11' ' ' ILE . 2.9 mt-10 25.9 -95.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.57 1.169 . . . . 0.0 110.324 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.474 ' N ' ' O ' ' A' ' 11' ' ' ILE . 21.7 mm -38.9 -62.06 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.148 . . . . 0.0 109.296 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.505 ' O ' ' CD ' ' A' ' 18' ' ' LYS . 5.5 mt-10 -46.46 -50.73 16.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 110.333 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 6.8 mptt -60.49 -49.06 79.08 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.5 1.125 . . . . 0.0 109.319 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -54.7 -53.27 57.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 110.261 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -65.15 -54.8 24.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.157 . . . . 0.0 110.303 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.505 ' CD ' ' O ' ' A' ' 14' ' ' GLU . 0.8 OUTLIER -77.1 -146.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.436 1.085 . . . . 0.0 109.282 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 20' ' ' LYS . 8.8 mt-10 64.67 -72.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.284 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.479 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -39.83 -66.59 0.29 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.533 1.146 . . . . 0.0 109.379 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 7.6 mm-40 -60.5 -45.1 95.04 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.47 1.106 . . . . 0.0 110.336 179.934 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.415 ' OE1' ' ND2' ' A' ' 26' ' ' ASN . 66.8 mm-40 -45.95 170.68 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.542 1.151 . . . . 0.0 110.278 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 76.05 -69.41 0.17 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.439 1.087 . . . . 0.0 109.317 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 1.391 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -76.04 -3.44 35.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 110.3 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 -118.28 -4.95 10.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 109.266 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.415 ' ND2' ' OE1' ' A' ' 22' ' ' GLN . 0.7 OUTLIER -83.15 -45.31 14.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.11 . . . . 0.0 109.331 179.961 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 1.391 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -52.34 -21.88 3.99 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.59 1.181 . . . . 0.0 109.301 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 13.9 mt -76.47 -46.21 27.81 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.501 1.126 . . . . 0.0 109.296 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.43 ' CD1' ' C ' ' A' ' 29' ' ' LEU . 1.6 pp -79.58 -15.64 57.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 109.299 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.431 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.1 OUTLIER -87.08 -28.12 22.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.253 -179.969 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 30.2 t70 -58.34 -60.87 3.1 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.145 . . . . 0.0 109.328 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 66.4 mt -55.1 -75.11 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.564 1.165 . . . . 0.0 109.335 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . 0.431 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.41 1.069 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.359 -0.608 . . . . 0.0 109.359 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.3 pp -176.73 44.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.339 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 11.3 t -178.99 -40.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.018 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . 0.489 ' C ' ' N ' ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -46.88 -25.31 0.74 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 109.593 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' 2ML . . . . . 0.489 ' N ' ' C ' ' A' ' 4' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -151.56 64.98 0.87 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.47 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 2.7 mtp180 -139.11 -49.55 0.51 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 110.251 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.412 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -72.97 -34.61 66.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' NLE . . . . . 0.414 ' HD2' ' C ' ' A' ' 10' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.507 ' O ' ' C ' ' A' ' 12' ' ' GLU . 2.8 mt -65.91 -114.86 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.578 1.174 . . . . 0.0 109.27 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.507 ' C ' ' O ' ' A' ' 11' ' ' ILE . 24.1 mt-10 29.22 -95.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 110.283 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.495 ' N ' ' O ' ' A' ' 11' ' ' ILE . 9.0 mm -38.39 -66.46 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.544 1.153 . . . . 0.0 109.339 179.945 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.495 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -41.96 -46.28 4.05 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.564 1.165 . . . . 0.0 110.295 179.962 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.9 mptp? -65.73 -58.11 6.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.222 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.9 mp0 -43.04 -58.56 2.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 0.0 110.307 -179.925 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -63.9 -53.68 46.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 110.263 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.495 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 3.1 mmmt -72.48 -150.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 0.0 109.285 -179.922 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 12.3 mt-10 65.08 -73.39 0.06 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.427 1.079 . . . . 0.0 110.312 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.46 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -40.09 -64.86 0.46 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.435 1.084 . . . . 0.0 109.348 179.95 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . 0.419 ' HA ' ' NE2' ' A' ' 21' ' ' GLN . 3.2 mm-40 -55.78 -48.51 75.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 110.296 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.47 ' O ' ' CB ' ' A' ' 23' ' ' ALA . 61.8 mm-40 -49.39 178.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 0.0 110.29 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . 0.47 ' CB ' ' O ' ' A' ' 22' ' ' GLN . . . 81.48 -53.74 0.28 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.13 . . . . 0.0 109.277 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 1.372 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 10.5 mm-40 -91.71 -12.19 34.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 110.316 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -110.67 11.94 22.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 109.309 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.439 ' ND2' ' OE1' ' A' ' 22' ' ' GLN . 0.7 OUTLIER -103.3 -47.54 4.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.273 179.995 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 1.372 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -52.83 -28.39 22.57 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.511 1.132 . . . . 0.0 109.227 -179.998 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.41 ' N ' ' HG2' ' A' ' 27' ' ' LYS . 15.2 mt -66.32 -35.57 80.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.279 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -78.03 -16.98 57.61 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.484 1.115 . . . . 0.0 109.34 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.439 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.3 OUTLIER -88.82 -17.01 30.62 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.536 1.147 . . . . 0.0 109.301 179.956 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . 0.442 ' O ' ' CB2' ' A' ' 32' ' ' 2ML . 39.4 t0 -60.89 -52.4 65.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.341 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . 0.589 ' CB2' ' CD1' ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 43.1 mm -58.2 -67.59 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . 0.439 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.488 1.117 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.538 ' O ' ' CB ' ' A' ' 3' ' ' SER . 1.0 OUTLIER -161.8 26.49 0.12 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.52 1.138 . . . . 0.0 109.331 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.538 ' CB ' ' O ' ' A' ' 2' ' ' LEU . 1.4 m 156.93 42.05 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 110.069 -179.938 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . 0.481 ' C ' ' N ' ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . 0.456 ' O ' ' CD2' ' A' ' 5' ' ' HIS . 1.2 t-80 -50.67 -22.5 2.09 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.118 . . . . 0.0 109.589 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' 2ML . . . . . 0.481 ' N ' ' C ' ' A' ' 4' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.494 ' O ' ' CD1' ' A' ' 11' ' ' ILE . 0.9 OUTLIER -149.03 56.66 1.01 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.516 1.135 . . . . 0.0 109.338 179.941 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.45 ' HD3' ' CD2' ' A' ' 5' ' ' HIS . 1.3 ptm180 -118.29 -37.22 3.38 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.488 1.117 . . . . 0.0 110.244 -179.925 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.42 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -71.24 -34.01 70.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.572 1.17 . . . . 0.0 109.296 -179.932 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' NLE . . . . . 0.42 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.516 ' O ' ' C ' ' A' ' 12' ' ' GLU . 2.5 mp -61.84 -113.2 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.138 . . . . 0.0 109.299 179.951 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.516 ' C ' ' O ' ' A' ' 11' ' ' ILE . 4.3 mt-10 28.84 -94.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.306 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.498 ' N ' ' O ' ' A' ' 11' ' ' ILE . 11.3 mm -38.7 -67.19 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.412 1.07 . . . . 0.0 109.302 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.491 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 2.5 mt-10 -39.73 -44.29 1.53 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.394 1.059 . . . . 0.0 110.235 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.461 ' CE ' HG22 ' A' ' 11' ' ' ILE . 1.6 mptp? -69.6 -55.1 11.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 0.0 109.344 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -45.32 -56.75 4.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.114 . . . . 0.0 110.326 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.16 -51.82 62.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 0.0 110.287 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.491 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 3.0 mmtt -74.66 -149.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.112 . . . . 0.0 109.301 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . 0.43 ' CG ' ' HG3' ' A' ' 15' ' ' LYS . 11.9 mt-10 65.45 -73.53 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.28 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 18' ' ' LYS . 13.1 mtmt -40.24 -52.42 2.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 109.306 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . 0.402 ' HA ' ' NE2' ' A' ' 21' ' ' GLN . 11.4 mm100 -75.03 -37.87 61.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.436 1.085 . . . . 0.0 110.283 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -56.63 172.98 0.21 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 110.351 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 71.19 -67.93 0.24 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.437 1.086 . . . . 0.0 109.295 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 1.358 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -69.83 -7.51 40.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 110.267 -179.946 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . 0.469 ' HA ' ' CD1' ' A' ' 28' ' ' LEU . 3.3 m-20 -109.34 -12.16 14.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.602 1.189 . . . . 0.0 109.257 -179.948 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -74.94 -51.16 14.44 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 109.266 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 1.358 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -55.04 -24.32 24.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 -179.945 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.469 ' CD1' ' HA ' ' A' ' 25' ' ' ASN . 10.6 mt -73.12 -35.14 66.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -79.62 -40.19 29.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.301 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.437 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.0 OUTLIER -58.4 -38.13 76.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.412 1.07 . . . . 0.0 109.268 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 10.5 t70 -47.45 -62.06 1.62 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 46.8 mm -48.57 -75.37 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 0.0 109.263 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . 0.437 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.472 1.108 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.485 ' O ' ' CB ' ' A' ' 3' ' ' SER . 0.5 OUTLIER -177.63 79.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.145 . . . . 0.0 109.284 179.938 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.485 ' CB ' ' O ' ' A' ' 2' ' ' LEU . 3.1 t 84.77 -8.32 0.92 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 110.019 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . 0.463 ' C ' ' HG3' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . 0.457 ' O ' ' CB2' ' A' ' 6' ' ' 2ML . 3.1 m-70 -59.03 -33.91 71.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.543 1.152 . . . . 0.0 109.641 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' 2ML . . . . . 0.457 ' CB2' ' O ' ' A' ' 5' ' ' HIS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 25.7 mt -141.98 33.22 1.56 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.438 1.086 . . . . 0.0 109.308 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.463 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 5.1 mmm180 -111.25 -31.61 7.02 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.141 . . . . 0.0 110.296 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.428 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -76.48 -35.6 58.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.987 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' NLE . . . . . 0.428 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.515 ' O ' ' C ' ' A' ' 12' ' ' GLU . 9.2 mt -65.15 -114.77 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.578 1.173 . . . . 0.0 109.353 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.515 ' C ' ' O ' ' A' ' 11' ' ' ILE . 5.8 mt-10 29.33 -94.77 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 110.266 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.497 ' N ' ' O ' ' A' ' 11' ' ' ILE . 18.2 mm -38.11 -62.43 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -42.95 -51.01 5.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 110.314 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -60.88 -59.4 5.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.262 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -42.24 -58.14 2.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 110.275 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -63.09 -54.28 40.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 110.285 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.461 ' O ' ' N ' ' A' ' 20' ' ' LYS . 1.4 tttt -71.83 -149.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.113 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . 0.401 ' O ' ' C ' ' A' ' 20' ' ' LYS . 22.3 mt-10 64.91 -73.43 0.06 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.443 1.09 . . . . 0.0 110.286 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.461 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -39.87 -62.1 0.76 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.488 1.117 . . . . 0.0 109.373 179.929 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 50.9 mm-40 -64.38 -36.6 84.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.306 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -57.06 174.66 0.16 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 110.345 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 70.43 -64.37 0.37 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 109.288 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 1.401 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -75.02 -2.09 25.74 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.594 1.184 . . . . 0.0 110.345 179.971 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 -114.88 -10.0 12.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.416 ' O ' ' N ' ' A' ' 29' ' ' LEU . 0.8 OUTLIER -80.14 -49.09 12.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.582 1.176 . . . . 0.0 109.251 -179.98 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 1.401 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -50.4 -24.79 3.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.558 1.161 . . . . 0.0 109.336 -179.938 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 22.2 mt -68.83 -34.94 76.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.43 1.082 . . . . 0.0 109.311 179.934 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.416 ' N ' ' O ' ' A' ' 26' ' ' ASN . 0.3 OUTLIER -76.96 -22.04 53.85 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.524 1.14 . . . . 0.0 109.248 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -78.93 -24.5 43.99 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.523 1.139 . . . . 0.0 109.248 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 25.8 t0 -56.08 -70.11 0.12 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.315 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . 0.603 ' CB2' ' CD1' ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 11.6 mm -60.3 -64.76 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 0.0 109.281 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.378 1.049 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.245 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.4 pp -177.78 38.16 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.407 ' O ' ' CG ' ' A' ' 6' ' ' 2ML . 1.4 p -177.84 -41.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 110.047 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . 0.459 ' C ' ' HG3' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . 0.475 ' O ' ' CB2' ' A' ' 6' ' ' 2ML . 15.8 t-80 -56.28 -23.22 35.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.562 1.163 . . . . 0.0 109.629 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' 2ML . . . . . 0.475 ' CB2' ' O ' ' A' ' 5' ' ' HIS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.462 ' CD1' HD13 ' A' ' 11' ' ' ILE . 0.3 OUTLIER -156.98 46.36 0.41 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.459 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 2.2 mmm180 -104.5 -38.77 6.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.134 . . . . 0.0 110.286 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.428 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -72.89 -34.92 66.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.102 . . . . 0.0 109.272 -179.964 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' NLE . . . . . 0.428 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.51 ' O ' ' C ' ' A' ' 12' ' ' GLU . 10.7 mt -65.34 -114.73 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.541 1.15 . . . . 0.0 109.293 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.51 ' C ' ' O ' ' A' ' 11' ' ' ILE . 11.6 mt-10 29.54 -94.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.322 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.489 ' N ' ' O ' ' A' ' 11' ' ' ILE . 1.9 mt -37.75 -63.22 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.426 1.079 . . . . 0.0 109.266 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.507 ' O ' ' CD ' ' A' ' 18' ' ' LYS . 8.4 mt-10 -46.37 -50.74 16.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 0.0 110.293 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -59.58 -54.62 44.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.135 . . . . 0.0 109.27 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . 0.498 HE21 ' N ' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -48.51 -55.96 9.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 110.32 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.498 ' N ' HE21 ' A' ' 16' ' ' GLN . 0.9 OUTLIER -63.54 -54.8 30.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.458 1.099 . . . . 0.0 110.314 -179.983 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.507 ' CD ' ' O ' ' A' ' 14' ' ' GLU . 0.0 OUTLIER -78.5 -148.76 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.528 1.143 . . . . 0.0 109.268 -179.975 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . 0.409 ' O ' ' C ' ' A' ' 20' ' ' LYS . 5.8 mt-10 65.2 -70.2 0.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.572 1.17 . . . . 0.0 110.315 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.472 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.2 OUTLIER -39.63 -65.49 0.38 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.506 1.128 . . . . 0.0 109.287 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 67.1 mm-40 -69.48 -40.33 77.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.571 1.169 . . . . 0.0 110.25 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 5.6 mp0 -54.25 165.68 0.49 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.43 1.081 . . . . 0.0 110.244 -179.953 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . 75.64 -58.52 0.55 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.55 1.156 . . . . 0.0 109.277 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 1.359 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.2 OUTLIER -83.22 7.49 16.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 110.32 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.5 m-80 -131.86 10.49 4.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.44 1.088 . . . . 0.0 109.326 179.893 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.454 ' O ' ' N ' ' A' ' 29' ' ' LEU . 0.5 OUTLIER -104.23 -36.72 7.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.322 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 1.359 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -40.33 -40.12 1.1 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.292 179.971 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.421 HD11 ' N ' ' A' ' 28' ' ' LEU . 0.1 OUTLIER -57.28 -51.19 70.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.507 1.13 . . . . 0.0 109.303 -179.928 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.454 ' N ' ' O ' ' A' ' 26' ' ' ASN . 0.6 OUTLIER -73.76 -26.39 60.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.292 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.429 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.0 OUTLIER -72.01 -36.91 69.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.577 1.173 . . . . 0.0 109.286 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 29.7 t0 -49.74 -51.53 38.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 109.366 179.94 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.425 HD12 ' CD1' ' A' ' 29' ' ' LEU . 83.9 mt -60.73 -70.67 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.562 1.164 . . . . 0.0 109.359 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . 0.429 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.11 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.3 mmm180 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 110.385 -0.228 . . . . 0.0 110.385 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.624 HG23 ' HD3' ' A' ' 15' ' ' LYS . 24.3 mt . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.608 ' N ' HG22 ' A' ' 11' ' ' ILE . 5.8 mt-10 29.19 -94.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.132 . . . . 0.0 110.331 -179.903 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.5 ' N ' ' O ' ' A' ' 11' ' ' ILE . 10.6 mm -38.48 -67.79 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 109.305 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' GLU . . . . . 0.5 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 0.5 OUTLIER -39.96 -44.63 1.74 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 110.254 179.957 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.624 ' HD3' HG23 ' A' ' 11' ' ' ILE . 4.0 mptt -68.5 -56.85 6.98 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.552 1.157 . . . . 0.0 109.274 -179.917 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -44.16 -55.91 4.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.274 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.15 -50.47 68.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 110.266 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.5 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 0.0 OUTLIER -76.55 -148.81 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.551 1.157 . . . . 0.0 109.312 179.965 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 19' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 20' ' ' LYS . 16.5 mt-10 66.07 -71.87 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 110.265 179.902 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 18' ' ' LYS . 1.9 mptt -40.44 -64.78 0.48 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.541 1.151 . . . . 0.0 109.3 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 19.2 mp0 -60.35 -45.76 92.32 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 0.0 110.37 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.46 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 4.9 mp0 -53.89 178.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 110.325 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.46 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 69.1 -68.59 0.18 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.528 1.143 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.35 -12.56 61.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.457 1.098 . . . . 0.0 110.314 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -122.04 23.32 10.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.474 1.109 . . . . 0.0 109.309 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 1.2 m-20 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 109.248 -179.986 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.1 mtm180 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.29 -0.263 . . . . 0.0 110.29 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 109.304 -179.949 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.625 HG23 ' HD3' ' A' ' 15' ' ' LYS . 6.2 mt . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.606 ' N ' HG22 ' A' ' 11' ' ' ILE . 4.7 mt-10 29.4 -94.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 0.0 110.364 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.494 ' N ' ' O ' ' A' ' 11' ' ' ILE . 15.2 mm -38.36 -65.16 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.14 . . . . 0.0 109.345 179.927 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 12.9 mt-10 -42.93 -47.74 5.73 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 1.15 . . . . 0.0 110.257 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.625 ' HD3' HG23 ' A' ' 11' ' ' ILE . 8.9 mptt -64.31 -51.75 61.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.308 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -49.49 -66.5 0.39 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.142 . . . . 0.0 110.285 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -54.18 -56.77 15.05 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.502 1.126 . . . . 0.0 110.257 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.457 ' O ' ' N ' ' A' ' 20' ' ' LYS . 49.1 mttt -73.52 -147.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 19' ' ' GLU . . . . . 0.404 ' O ' ' C ' ' A' ' 20' ' ' LYS . 6.7 mt-10 64.7 -74.03 0.05 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.115 . . . . 0.0 110.292 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.457 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.8 OUTLIER -40.28 -65.99 0.35 Allowed 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.537 1.148 . . . . 0.0 109.279 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -58.77 -42.54 89.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 110.292 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.486 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 4.3 mp0 -50.38 172.77 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.424 1.078 . . . . 0.0 110.331 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.486 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 70.43 -62.62 0.43 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.559 1.162 . . . . 0.0 109.373 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -77.01 -8.15 56.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.548 1.155 . . . . 0.0 110.21 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -113.5 -12.31 12.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.569 1.168 . . . . 0.0 109.293 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.401 ' O ' ' C ' ' A' ' 9' ' ' LYS . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.347 -0.242 . . . . 0.0 110.347 . . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 8' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.579 HG22 ' N ' ' A' ' 12' ' ' GLU . 4.2 mt . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.579 ' N ' HG22 ' A' ' 11' ' ' ILE . 4.7 mt-10 29.12 -94.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.566 1.166 . . . . 0.0 110.259 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.499 ' N ' ' O ' ' A' ' 11' ' ' ILE . 3.3 mm -38.34 -65.24 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.456 1.097 . . . . 0.0 109.31 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 11.5 mt-10 -42.81 -47.85 5.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.138 . . . . 0.0 110.277 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.502 ' HD3' HG23 ' A' ' 11' ' ' ILE . 1.8 mptp? -64.37 -46.37 83.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 109.361 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -56.78 -55.93 28.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.564 1.165 . . . . 0.0 110.355 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -65.98 -53.34 40.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 110.288 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 20' ' ' LYS . 3.0 mtmt -74.98 -148.35 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 10.9 mt-10 64.73 -74.71 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.292 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.453 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.27 -60.92 0.98 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.493 1.121 . . . . 0.0 109.256 -180.0 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 3.1 mp0 -60.81 -42.8 98.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 110.264 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.488 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 1.0 OUTLIER -67.03 177.56 1.69 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 110.339 180.0 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.488 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 71.72 -61.07 0.5 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.472 1.108 . . . . 0.0 109.303 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -74.53 -8.97 58.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 110.296 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -118.71 14.47 13.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 0.0 109.33 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.54 1.15 . . . . 0.0 109.288 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.8 mtm180 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.305 -0.257 . . . . 0.0 110.305 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.313 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.622 HG23 ' HD3' ' A' ' 15' ' ' LYS . 3.3 mp . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.602 ' N ' HG22 ' A' ' 11' ' ' ILE . 4.8 mt-10 29.38 -94.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.492 1.12 . . . . 0.0 110.263 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.488 ' N ' ' O ' ' A' ' 11' ' ' ILE . 12.7 mm -38.37 -66.43 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.423 1.077 . . . . 0.0 109.299 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' GLU . . . . . 0.496 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 1.5 mt-10 -40.39 -46.22 2.34 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.476 1.11 . . . . 0.0 110.311 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.622 ' HD3' HG23 ' A' ' 11' ' ' ILE . 7.0 mptt -67.68 -55.05 14.75 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 109.255 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -44.47 -61.32 1.58 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.137 . . . . 0.0 110.312 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -61.2 -53.81 52.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 110.317 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.496 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 30.6 mmtt -71.31 -150.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 109.274 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' GLU . . . . . 0.4 ' CG ' ' HG3' ' A' ' 15' ' ' LYS . 9.8 mt-10 64.83 -74.14 0.05 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.535 1.147 . . . . 0.0 110.268 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 18' ' ' LYS . 1.4 mttm -40.28 -47.97 2.55 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.536 1.148 . . . . 0.0 109.262 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.8 mp0 -78.34 -41.23 34.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 110.287 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.68 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.1 OUTLIER -61.34 177.59 0.36 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.138 . . . . 0.0 110.284 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.68 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 83.74 -50.84 0.14 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.464 1.102 . . . . 0.0 109.268 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 5.0 tp10 -88.51 -19.55 26.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.281 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 30.4 p30 -108.03 21.46 17.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.247 -179.933 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.27 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.351 -0.24 . . . . 0.0 110.351 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 109.267 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.604 HG22 ' N ' ' A' ' 12' ' ' GLU . 21.3 mt . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.604 ' N ' HG22 ' A' ' 11' ' ' ILE . 9.0 mt-10 29.33 -95.08 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.555 1.159 . . . . 0.0 110.269 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.493 ' N ' ' O ' ' A' ' 11' ' ' ILE . 15.5 mm -38.2 -64.14 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 109.343 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 14' ' ' GLU . . . . . 0.497 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 38.1 mt-10 -43.19 -48.81 6.54 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.456 1.098 . . . . 0.0 110.305 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.26 -56.38 14.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.441 1.088 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.5 tt0 -43.42 -59.02 2.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 110.324 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -65.38 -52.7 51.81 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.285 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.497 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 15.3 mmtt -72.19 -152.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 0.0 109.331 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 13.0 mt-10 62.98 -77.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 110.315 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.456 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.35 -62.7 0.72 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.561 1.163 . . . . 0.0 109.289 179.977 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 93.5 mm-40 -57.2 -46.55 82.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.459 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.2 OUTLIER -56.08 -178.55 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.128 . . . . 0.0 110.343 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.459 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 69.04 -68.51 0.18 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.424 1.077 . . . . 0.0 109.32 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.437 ' N ' ' O ' ' A' ' 22' ' ' GLN . 0.3 OUTLIER -68.68 -12.75 61.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 0.0 110.335 -179.995 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -122.03 22.31 10.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.565 1.166 . . . . 0.0 109.311 -179.958 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.111 . . . . 0.0 109.257 -179.977 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.1 mmm180 . . . . . 0 N--CA 1.452 -0.359 0 N-CA-C 110.321 -0.252 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 109.258 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.693 HG23 ' HD3' ' A' ' 15' ' ' LYS . 15.6 mt . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.254 -0.647 . . . . 0.0 109.254 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.597 ' N ' HG22 ' A' ' 11' ' ' ILE . 6.6 mt-10 29.41 -94.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.146 . . . . 0.0 110.278 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.496 ' N ' ' O ' ' A' ' 11' ' ' ILE . 17.7 mm -38.21 -63.81 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' GLU . . . . . 0.42 ' O ' ' CB ' ' A' ' 18' ' ' LYS . 0.5 OUTLIER -44.32 -49.5 9.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 0.0 110.259 -179.998 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.693 ' HD3' HG23 ' A' ' 11' ' ' ILE . 5.9 mptt -62.63 -57.94 9.28 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -42.51 -58.59 2.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 0.0 110.337 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -65.6 -52.82 49.15 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 110.319 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.459 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.3 OUTLIER -72.72 -152.79 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.285 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 19.1 mt-10 64.04 -75.65 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.596 1.185 . . . . 0.0 110.31 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.459 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.7 OUTLIER -40.27 -64.32 0.52 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 179.963 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.5 mp0 -58.84 -46.81 86.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 0.0 110.346 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.46 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.5 OUTLIER -54.31 178.94 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 110.207 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.46 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 69.43 -68.75 0.18 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.156 . . . . 0.0 109.295 -179.939 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.419 ' N ' ' O ' ' A' ' 22' ' ' GLN . 0.0 OUTLIER -67.16 -29.34 69.02 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.478 1.111 . . . . 0.0 110.315 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -90.19 -21.96 21.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.274 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 1.2 m120 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -179.969 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.0 mmm180 . . . . . 0 N--CA 1.454 -0.25 0 N-CA-C 110.308 -0.256 . . . . 0.0 110.308 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.58 HG22 ' N ' ' A' ' 12' ' ' GLU . 3.4 mt . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.58 ' N ' HG22 ' A' ' 11' ' ' ILE . 7.5 mt-10 28.37 -94.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.333 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.492 ' N ' ' O ' ' A' ' 11' ' ' ILE . 13.1 mm -38.55 -65.06 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.456 1.097 . . . . 0.0 109.263 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' GLU . . . . . 0.501 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 10.7 mt-10 -43.18 -47.88 6.37 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 110.268 -179.93 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.452 ' HD3' HG23 ' A' ' 11' ' ' ILE . 1.9 mptp? -64.0 -57.28 10.17 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.562 1.164 . . . . 0.0 109.343 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -43.8 -60.26 1.88 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 110.287 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -62.77 -53.67 50.75 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 0.0 110.35 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.501 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 0.1 OUTLIER -71.61 -150.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.432 1.083 . . . . 0.0 109.28 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 19' ' ' GLU . . . . . 0.402 ' O ' ' C ' ' A' ' 20' ' ' LYS . 11.5 mt-10 64.65 -75.21 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 110.306 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.453 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -40.28 -59.63 1.25 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.569 1.168 . . . . 0.0 109.272 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 5.1 mt-30 -66.19 -43.43 86.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 110.239 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.455 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.0 OUTLIER -48.39 171.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.278 -179.934 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.455 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 68.86 -68.41 0.18 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.573 1.171 . . . . 0.0 109.292 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.432 ' N ' ' O ' ' A' ' 22' ' ' GLN . 0.0 OUTLIER -68.21 -8.52 39.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 110.311 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 -113.47 -12.51 12.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.359 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.376 179.897 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 1.2 mtp180 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.587 HG22 ' N ' ' A' ' 12' ' ' GLU . 2.9 mp . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.587 ' N ' HG22 ' A' ' 11' ' ' ILE . 4.8 mt-10 27.47 -94.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 110.313 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.496 ' N ' ' O ' ' A' ' 11' ' ' ILE . 19.6 mm -38.5 -63.35 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 179.929 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -43.95 -49.36 8.52 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.449 1.093 . . . . 0.0 110.247 -179.938 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 3.0 mptt -64.05 -60.72 2.89 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.127 . . . . 0.0 109.235 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -38.99 -52.46 1.8 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.415 1.072 . . . . 0.0 110.277 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.55 -51.52 23.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 110.276 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.456 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.5 OUTLIER -73.72 -152.93 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 109.293 -179.958 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 14.6 mt-10 61.5 -80.18 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.568 1.168 . . . . 0.0 110.29 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.456 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.52 -60.44 1.12 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.088 . . . . 0.0 109.253 -179.929 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 3.2 mp0 -63.86 -33.9 76.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.439 1.087 . . . . 0.0 110.285 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.474 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.3 OUTLIER -67.73 -176.06 0.61 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.441 1.088 . . . . 0.0 110.333 179.955 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.474 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 69.97 -63.08 0.41 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.532 1.145 . . . . 0.0 109.34 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.22 -25.36 65.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.33 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -93.67 -17.06 23.66 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.532 1.145 . . . . 0.0 109.307 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.427 ' NH1' ' OE2' ' A' ' 12' ' ' GLU . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.342 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.58 HG22 ' N ' ' A' ' 12' ' ' GLU . 3.6 mt . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.58 ' N ' HG22 ' A' ' 11' ' ' ILE . 3.4 mt-10 27.94 -94.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 110.301 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.486 ' N ' ' O ' ' A' ' 11' ' ' ILE . 3.3 mm -38.86 -64.12 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.13 . . . . 0.0 109.372 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' GLU . . . . . 0.493 ' O ' ' CB ' ' A' ' 18' ' ' LYS . 9.1 mt-10 -43.61 -48.16 7.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 110.3 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.98 -54.55 32.6 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.398 1.061 . . . . 0.0 109.265 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 2.3 tt0 -46.07 -62.54 1.28 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 110.344 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -62.54 -53.25 57.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.348 179.905 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.493 ' CB ' ' O ' ' A' ' 14' ' ' GLU . 0.0 OUTLIER -73.39 -153.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.118 . . . . 0.0 109.299 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 6.3 mt-10 64.44 -75.0 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 0.0 110.305 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.4 OUTLIER -40.48 -60.29 1.15 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.581 1.176 . . . . 0.0 109.337 -179.988 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.8 mp0 -60.46 -46.41 90.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.44 1.088 . . . . 0.0 110.335 179.912 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.491 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 32.5 mm-40 -52.78 -175.53 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.504 1.128 . . . . 0.0 110.29 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.491 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 71.2 -61.87 0.47 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 109.324 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 5.4 tp10 -80.14 -22.17 42.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.143 . . . . 0.0 110.305 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -103.81 25.73 9.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.408 1.067 . . . . 0.0 109.317 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.427 ' HG3' ' N ' ' A' ' 9' ' ' LYS . 13.6 ptm180 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 110.358 -0.238 . . . . 0.0 110.358 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.427 ' N ' ' HG3' ' A' ' 8' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.537 1.148 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.561 HG22 ' N ' ' A' ' 12' ' ' GLU . 32.8 mt . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.561 ' N ' HG22 ' A' ' 11' ' ' ILE . 7.0 mt-10 28.93 -94.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 110.254 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.49 ' N ' ' O ' ' A' ' 11' ' ' ILE . 5.2 mm -38.22 -62.1 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.436 1.085 . . . . 0.0 109.304 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 18.4 mt-10 -44.89 -51.11 9.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 110.282 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.503 ' HD3' HG23 ' A' ' 11' ' ' ILE . 4.7 mptt -62.56 -58.84 6.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.421 1.076 . . . . 0.0 109.329 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -40.62 -56.95 1.99 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 110.31 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -64.12 -54.07 39.58 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 110.298 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.46 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.1 OUTLIER -68.54 -148.58 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.423 1.077 . . . . 0.0 109.292 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 17.0 mt-10 61.87 -79.08 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 110.261 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.46 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -40.04 -55.79 2.0 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 3.6 mp0 -62.02 -45.47 93.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 110.315 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.477 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 2.8 mp0 -67.37 -179.57 1.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 110.286 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.477 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 70.63 -60.88 0.49 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.393 -179.87 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 15.6 tp10 -72.54 -16.43 61.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.533 1.146 . . . . 0.0 110.296 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -119.89 23.84 10.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.28 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 -179.938 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.455 ' CA ' HD12 ' A' ' 11' ' ' ILE . 4.4 mtp180 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.312 -0.255 . . . . 0.0 110.312 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.42 ' O ' ' N ' ' A' ' 11' ' ' ILE . 2.6 tptm . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.125 . . . . 0.0 109.29 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.609 HG22 ' N ' ' A' ' 12' ' ' GLU . 2.8 mp . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.609 ' N ' HG22 ' A' ' 11' ' ' ILE . 4.2 mt-10 25.81 -94.39 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.497 1.123 . . . . 0.0 110.343 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.489 ' N ' ' O ' ' A' ' 11' ' ' ILE . 19.3 mm -38.94 -62.41 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.442 1.089 . . . . 0.0 109.273 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 14' ' ' GLU . . . . . 0.49 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 0.8 OUTLIER -44.14 -49.88 8.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 110.223 -179.933 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 8.7 tptt -63.39 -49.94 71.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.42 1.075 . . . . 0.0 109.259 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' GLN . . . . . 0.499 ' O ' ' CE ' ' A' ' 20' ' ' LYS . 0.0 OUTLIER -51.06 -58.87 4.96 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 110.235 -179.943 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.94 -52.95 53.55 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.48 1.113 . . . . 0.0 110.361 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.49 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 3.8 mmtt -69.17 -150.03 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.47 1.106 . . . . 0.0 109.286 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 7.8 mt-10 59.65 -83.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 110.28 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.499 ' CE ' ' O ' ' A' ' 16' ' ' GLN . 0.0 OUTLIER -40.29 -60.59 1.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.584 1.177 . . . . 0.0 109.293 -179.963 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.5 mp0 -65.68 -40.27 92.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 110.312 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.438 ' O ' ' N ' ' A' ' 24' ' ' GLU . 1.1 tp60 -51.13 -177.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.434 1.084 . . . . 0.0 110.312 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.411 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 66.83 -73.4 0.08 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.164 . . . . 0.0 109.265 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.438 ' N ' ' O ' ' A' ' 22' ' ' GLN . 0.0 OUTLIER -63.6 -20.52 65.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 110.295 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.2 m-20 -104.66 15.69 27.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.46 1.1 . . . . 0.0 109.341 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.132 . . . . 0.0 109.326 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.311 -0.255 . . . . 0.0 110.311 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.551 1.157 . . . . 0.0 109.294 -179.937 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.6 HG22 ' N ' ' A' ' 12' ' ' GLU . 20.9 mt . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.279 -0.637 . . . . 0.0 109.279 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.6 ' N ' HG22 ' A' ' 11' ' ' ILE . 4.6 mt-10 29.45 -94.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.557 1.161 . . . . 0.0 110.288 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.495 ' N ' ' O ' ' A' ' 11' ' ' ILE . 10.1 mm -38.59 -69.34 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 14' ' ' GLU . . . . . 0.466 ' O ' ' CB ' ' A' ' 18' ' ' LYS . 0.5 OUTLIER -38.88 -37.91 0.39 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.263 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.5 ' HE2' HG23 ' A' ' 11' ' ' ILE . 0.9 OUTLIER -75.75 -50.57 14.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.137 . . . . 0.0 109.253 -179.895 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 16' ' ' GLN . . . . . 0.44 ' CD ' ' N ' ' A' ' 17' ' ' GLU . 1.0 OUTLIER -49.9 -61.77 1.94 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 110.284 -179.966 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.44 ' N ' ' CD ' ' A' ' 16' ' ' GLN . 0.5 OUTLIER -59.86 -54.7 43.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.558 1.161 . . . . 0.0 110.344 179.922 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.466 ' CB ' ' O ' ' A' ' 14' ' ' GLU . 0.0 OUTLIER -71.81 -148.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.252 -179.946 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 9.4 mt-10 65.23 -74.13 0.06 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.475 1.11 . . . . 0.0 110.268 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.431 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.47 -62.19 0.81 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.261 -179.909 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -62.86 -44.24 96.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.501 1.125 . . . . 0.0 110.315 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.567 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.4 OUTLIER -60.48 171.67 1.04 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.126 . . . . 0.0 110.29 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.567 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 76.26 -67.19 0.23 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 2.4 tp10 -69.26 -10.25 56.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.582 1.176 . . . . 0.0 110.285 -179.948 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.3 m-80 -123.97 20.01 9.19 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.433 1.083 . . . . 0.0 109.252 179.933 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.464 1.102 . . . . 0.0 109.35 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.8 mmm180 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.525 1.14 . . . . 0.0 109.246 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.603 HG22 ' N ' ' A' ' 12' ' ' GLU . 24.8 mt . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.603 ' N ' HG22 ' A' ' 11' ' ' ILE . 15.4 mt-10 29.45 -94.94 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.501 1.126 . . . . 0.0 110.285 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.495 ' N ' ' O ' ' A' ' 11' ' ' ILE . 11.9 mm -38.42 -64.19 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.254 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 14' ' ' GLU . . . . . 0.414 ' O ' ' CB ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -43.74 -48.94 8.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 110.289 -179.953 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.9 mptt -63.36 -58.33 7.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.269 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.8 tt0 -41.99 -57.99 2.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.593 1.183 . . . . 0.0 110.335 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -66.21 -52.56 46.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.437 1.086 . . . . 0.0 110.368 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.458 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -73.6 -153.04 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 0.0 109.231 -179.99 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 11.0 mt-10 63.08 -77.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 110.298 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.458 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.31 -56.18 2.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 109.243 -179.97 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 40.9 mm-40 -60.92 -46.84 89.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 110.363 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.485 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 17.3 mm100 -59.0 179.64 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 110.285 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.485 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 70.47 -63.98 0.38 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 109.267 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.421 ' N ' ' O ' ' A' ' 22' ' ' GLN . 3.8 tp10 -72.54 -16.87 61.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.325 179.941 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 4.0 m-80 -119.17 25.6 10.04 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.471 1.107 . . . . 0.0 109.352 179.925 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.25 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.4 ' O ' ' C ' ' A' ' 9' ' ' LYS . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.304 -0.258 . . . . 0.0 110.304 . . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.4 ' C ' ' O ' ' A' ' 8' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.368 1.043 . . . . 0.0 109.258 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.578 HG22 ' N ' ' A' ' 12' ' ' GLU . 9.3 mt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.578 ' N ' HG22 ' A' ' 11' ' ' ILE . 5.7 mt-10 29.18 -94.75 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 110.338 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.502 ' N ' ' O ' ' A' ' 11' ' ' ILE . 8.7 mm -37.97 -62.38 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.24 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' GLU . . . . . 0.512 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 22.6 mt-10 -43.68 -51.39 7.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.575 1.172 . . . . 0.0 110.232 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 14.5 tptt -63.61 -59.18 4.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.347 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -38.8 -55.35 1.51 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 110.299 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.71 -49.5 38.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 110.27 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.516 ' O ' ' N ' ' A' ' 20' ' ' LYS . 5.8 mmtt -73.45 -158.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' GLU . . . . . 0.413 ' O ' ' C ' ' A' ' 20' ' ' LYS . 10.1 mt-10 64.78 -68.19 0.11 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.437 1.086 . . . . 0.0 110.294 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.516 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -38.84 -64.4 0.45 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 109.334 179.958 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 8.2 mm-40 -65.78 -37.22 85.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.423 1.077 . . . . 0.0 110.253 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.509 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 4.8 tp60 -47.55 174.55 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 0.0 110.275 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.509 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 71.79 -64.34 0.39 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.315 -179.927 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 5.8 tp10 -76.7 -6.25 51.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.147 . . . . 0.0 110.295 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -112.88 -13.44 13.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.323 179.947 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.557 1.161 . . . . 0.0 109.243 -179.976 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 9' ' ' LYS . 4.4 mtp180 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.349 -0.241 . . . . 0.0 110.349 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 8' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.591 1.182 . . . . 0.0 109.318 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.585 HG22 ' N ' ' A' ' 12' ' ' GLU . 2.4 mt . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.585 ' N ' HG22 ' A' ' 11' ' ' ILE . 14.1 mt-10 28.79 -94.74 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 110.294 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.5 ' N ' ' O ' ' A' ' 11' ' ' ILE . 12.9 mm -38.15 -63.56 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.438 1.087 . . . . 0.0 109.287 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -44.71 -49.97 10.22 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.444 ' HD3' HG23 ' A' ' 11' ' ' ILE . 1.6 mptp? -62.44 -61.36 2.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 109.314 179.923 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -38.95 -53.89 1.71 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 0.0 110.256 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -69.59 -52.07 29.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.303 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.461 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.1 OUTLIER -71.97 -152.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 0.0 109.314 179.983 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 21.9 mt-10 63.0 -77.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 110.32 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.461 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.5 OUTLIER -40.22 -53.08 2.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.297 179.971 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 9.7 mp0 -78.73 -35.84 44.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.153 . . . . 0.0 110.316 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.484 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.0 OUTLIER -66.78 174.67 2.8 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 110.341 179.949 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.484 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 70.33 -62.68 0.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 0.0 109.306 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -71.69 -7.0 45.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 0.0 110.251 -179.961 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.5 m-80 -112.78 -13.87 13.16 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.543 1.152 . . . . 0.0 109.248 -179.97 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.419 ' HG3' ' N ' ' A' ' 9' ' ' LYS . 15.3 ptm180 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.263 -0.273 . . . . 0.0 110.263 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.419 ' N ' ' HG3' ' A' ' 8' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.414 1.071 . . . . 0.0 109.295 -179.917 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.596 HG22 ' N ' ' A' ' 12' ' ' GLU . 3.4 mp . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.346 -0.612 . . . . 0.0 109.346 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.596 ' N ' HG22 ' A' ' 11' ' ' ILE . 2.9 mt-10 25.9 -95.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.57 1.169 . . . . 0.0 110.324 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.474 ' N ' ' O ' ' A' ' 11' ' ' ILE . 21.7 mm -38.9 -62.06 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.148 . . . . 0.0 109.296 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 14' ' ' GLU . . . . . 0.505 ' O ' ' CD ' ' A' ' 18' ' ' LYS . 5.5 mt-10 -46.46 -50.73 16.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 110.333 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.592 ' HD3' HG23 ' A' ' 11' ' ' ILE . 6.8 mptt -60.49 -49.06 79.08 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.5 1.125 . . . . 0.0 109.319 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -54.7 -53.27 57.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 110.261 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -65.15 -54.8 24.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.157 . . . . 0.0 110.303 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.505 ' CD ' ' O ' ' A' ' 14' ' ' GLU . 0.8 OUTLIER -77.1 -146.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.436 1.085 . . . . 0.0 109.282 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 19' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 20' ' ' LYS . 8.8 mt-10 64.67 -72.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.284 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.479 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -39.83 -66.59 0.29 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.533 1.146 . . . . 0.0 109.379 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 7.6 mm-40 -60.5 -45.1 95.04 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.47 1.106 . . . . 0.0 110.336 179.934 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.586 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 66.8 mm-40 -45.95 170.68 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.542 1.151 . . . . 0.0 110.278 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.586 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 76.05 -69.41 0.17 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.439 1.087 . . . . 0.0 109.317 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -76.04 -3.44 35.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 110.3 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 -118.28 -4.95 10.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 109.266 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 26' ' ' ASN . . . . . 0.415 ' ND2' ' OE1' ' A' ' 22' ' ' GLN . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.11 . . . . 0.0 109.331 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.7 mtp180 . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.251 -0.277 . . . . 0.0 110.251 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.667 HG23 ' HD3' ' A' ' 15' ' ' LYS . 2.8 mt . . . . . 0 N--CA 1.454 -0.257 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.595 ' N ' HG22 ' A' ' 11' ' ' ILE . 24.1 mt-10 29.22 -95.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 110.283 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.495 ' N ' ' O ' ' A' ' 11' ' ' ILE . 9.0 mm -38.39 -66.46 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.544 1.153 . . . . 0.0 109.339 179.945 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 14' ' ' GLU . . . . . 0.495 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -41.96 -46.28 4.05 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.564 1.165 . . . . 0.0 110.295 179.962 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.667 ' HD3' HG23 ' A' ' 11' ' ' ILE . 1.9 mptp? -65.73 -58.11 6.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.222 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.9 mp0 -43.04 -58.56 2.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 0.0 110.307 -179.925 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -63.9 -53.68 46.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 110.263 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.495 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 3.1 mmmt -72.48 -150.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 0.0 109.285 -179.922 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 12.3 mt-10 65.08 -73.39 0.06 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.427 1.079 . . . . 0.0 110.312 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.46 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -40.09 -64.86 0.46 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.435 1.084 . . . . 0.0 109.348 179.95 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 21' ' ' GLN . . . . . 0.444 ' NE2' ' HA ' ' A' ' 21' ' ' GLN . 3.2 mm-40 -55.78 -48.51 75.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 110.296 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.659 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 61.8 mm-40 -49.39 178.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 0.0 110.29 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.659 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 81.48 -53.74 0.28 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.13 . . . . 0.0 109.277 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 10.5 mm-40 -91.71 -12.19 34.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 110.316 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -110.67 11.94 22.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 109.309 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 26' ' ' ASN . . . . . 0.439 ' ND2' ' OE1' ' A' ' 22' ' ' GLN . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.273 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.414 ' HG3' ' N ' ' A' ' 9' ' ' LYS . 1.3 ptm180 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.244 -0.28 . . . . 0.0 110.244 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.414 ' N ' ' HG3' ' A' ' 8' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.572 1.17 . . . . 0.0 109.296 -179.932 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.674 HG23 ' HD3' ' A' ' 15' ' ' LYS . 2.5 mp . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.616 ' N ' HG22 ' A' ' 11' ' ' ILE . 4.3 mt-10 28.84 -94.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.306 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.498 ' N ' ' O ' ' A' ' 11' ' ' ILE . 11.3 mm -38.7 -67.19 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.412 1.07 . . . . 0.0 109.302 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 14' ' ' GLU . . . . . 0.491 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 2.5 mt-10 -39.73 -44.29 1.53 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.394 1.059 . . . . 0.0 110.235 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.674 ' HD3' HG23 ' A' ' 11' ' ' ILE . 1.6 mptp? -69.6 -55.1 11.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 0.0 109.344 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -45.32 -56.75 4.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.114 . . . . 0.0 110.326 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.16 -51.82 62.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 0.0 110.287 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.491 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 3.0 mmtt -74.66 -149.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.112 . . . . 0.0 109.301 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 19' ' ' GLU . . . . . 0.43 ' CG ' ' HG3' ' A' ' 15' ' ' LYS . 11.9 mt-10 65.45 -73.53 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.28 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 18' ' ' LYS . 13.1 mtmt -40.24 -52.42 2.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 109.306 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 44.1 mm-40 -75.03 -37.87 61.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.436 1.085 . . . . 0.0 110.283 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.495 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.2 OUTLIER -56.63 172.98 0.21 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 110.351 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.495 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 71.19 -67.93 0.24 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.437 1.086 . . . . 0.0 109.295 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.484 ' CD ' ' O ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -69.83 -7.51 40.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 110.267 -179.946 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.3 m-20 -109.34 -12.16 14.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.602 1.189 . . . . 0.0 109.257 -179.948 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 109.266 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 5.1 mmm180 . . . . . 0 N--CA 1.454 -0.23 0 N-CA-C 110.296 -0.261 . . . . 0.0 110.296 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.606 HG22 ' N ' ' A' ' 12' ' ' GLU . 9.2 mt . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.353 -0.61 . . . . 0.0 109.353 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.606 ' N ' HG22 ' A' ' 11' ' ' ILE . 5.8 mt-10 29.33 -94.77 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 110.266 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.497 ' N ' ' O ' ' A' ' 11' ' ' ILE . 18.2 mm -38.11 -62.43 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -42.95 -51.01 5.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 110.314 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.511 ' HD3' HG23 ' A' ' 11' ' ' ILE . 0.1 OUTLIER -60.88 -59.4 5.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.262 -179.997 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -42.24 -58.14 2.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 110.275 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -63.09 -54.28 40.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 110.285 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.461 ' O ' ' N ' ' A' ' 20' ' ' LYS . 1.4 tttt -71.83 -149.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.113 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 19' ' ' GLU . . . . . 0.401 ' O ' ' C ' ' A' ' 20' ' ' LYS . 22.3 mt-10 64.91 -73.43 0.06 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.443 1.09 . . . . 0.0 110.286 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.461 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -39.87 -62.1 0.76 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.488 1.117 . . . . 0.0 109.373 179.929 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 50.9 mm-40 -64.38 -36.6 84.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.306 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.478 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.8 OUTLIER -57.06 174.66 0.16 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 110.345 179.965 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.478 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 70.43 -64.37 0.37 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 109.288 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -75.02 -2.09 25.74 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.594 1.184 . . . . 0.0 110.345 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 -114.88 -10.0 12.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 2.2 m-20 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.582 1.176 . . . . 0.0 109.251 -179.98 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.2 mmm180 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.286 -0.264 . . . . 0.0 110.286 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.102 . . . . 0.0 109.272 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.603 HG22 ' N ' ' A' ' 12' ' ' GLU . 10.7 mt . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.603 ' N ' HG22 ' A' ' 11' ' ' ILE . 11.6 mt-10 29.54 -94.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.322 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.489 ' N ' ' O ' ' A' ' 11' ' ' ILE . 1.9 mt -37.75 -63.22 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.426 1.079 . . . . 0.0 109.266 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 14' ' ' GLU . . . . . 0.507 ' O ' ' CD ' ' A' ' 18' ' ' LYS . 8.4 mt-10 -46.37 -50.74 16.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 0.0 110.293 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.445 ' CD ' HG23 ' A' ' 11' ' ' ILE . 0.7 OUTLIER -59.58 -54.62 44.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.135 . . . . 0.0 109.27 -179.979 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -48.51 -55.96 9.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 110.32 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -63.54 -54.8 30.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.458 1.099 . . . . 0.0 110.314 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.507 ' CD ' ' O ' ' A' ' 14' ' ' GLU . 0.0 OUTLIER -78.5 -148.76 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.528 1.143 . . . . 0.0 109.268 -179.975 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 19' ' ' GLU . . . . . 0.409 ' O ' ' C ' ' A' ' 20' ' ' LYS . 5.8 mt-10 65.2 -70.2 0.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.572 1.17 . . . . 0.0 110.315 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.472 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.2 OUTLIER -39.63 -65.49 0.38 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.506 1.128 . . . . 0.0 109.287 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 67.1 mm-40 -69.48 -40.33 77.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.571 1.169 . . . . 0.0 110.25 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.58 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 5.6 mp0 -54.25 165.68 0.49 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.43 1.081 . . . . 0.0 110.244 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.58 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 75.64 -58.52 0.55 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.55 1.156 . . . . 0.0 109.277 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -83.22 7.49 16.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 110.32 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.5 m-80 -131.86 10.49 4.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.44 1.088 . . . . 0.0 109.326 179.893 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.322 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.255 -0.646 . . . . 0.0 109.255 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.471 HD12 ' O ' ' A' ' 2' ' ' LEU . 2.0 pp -175.99 37.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.155 . . . . 0.0 109.286 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.766 ' HA ' HD22 ' A' ' 6' ' ' 2ML . 0.5 OUTLIER -176.12 -43.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.932 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.46 ' C ' ' HG3' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' HIS . . . . . 0.677 ' O ' HB23 ' A' ' 6' ' ' 2ML . 37.7 t-80 -56.65 -23.12 39.21 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.582 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' 2ML . . . . . 0.766 HD22 ' HA ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.697 HD12 HD11 ' A' ' 11' ' ' ILE . 0.8 OUTLIER -163.62 46.77 0.12 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 109.299 -179.939 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.46 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 2.3 mmm180 -103.43 -38.25 7.27 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.578 1.173 . . . . 0.0 110.385 179.927 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.426 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -74.3 -35.5 63.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 10' ' ' NLE . . . . . 0.426 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.697 HD11 HD12 ' A' ' 7' ' ' LEU . 24.3 mt -63.91 -114.1 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 109.261 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.608 ' N ' HG22 ' A' ' 11' ' ' ILE . 5.8 mt-10 29.19 -94.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.132 . . . . 0.0 110.331 -179.903 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.5 ' N ' ' O ' ' A' ' 11' ' ' ILE . 10.6 mm -38.48 -67.79 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 109.305 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.5 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 0.5 OUTLIER -39.96 -44.63 1.74 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 110.254 179.957 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.624 ' HD3' HG23 ' A' ' 11' ' ' ILE . 4.0 mptt -68.5 -56.85 6.98 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.552 1.157 . . . . 0.0 109.274 -179.917 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -44.16 -55.91 4.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.274 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.15 -50.47 68.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 110.266 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.5 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 0.0 OUTLIER -76.55 -148.81 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.551 1.157 . . . . 0.0 109.312 179.965 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 19' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 20' ' ' LYS . 16.5 mt-10 66.07 -71.87 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 110.265 179.902 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 18' ' ' LYS . 1.9 mptt -40.44 -64.78 0.48 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.541 1.151 . . . . 0.0 109.3 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 19.2 mp0 -60.35 -45.76 92.32 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 0.0 110.37 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.46 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 4.9 mp0 -53.89 178.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 110.325 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.46 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 69.1 -68.59 0.18 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.528 1.143 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 1.398 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -68.35 -12.56 61.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.457 1.098 . . . . 0.0 110.314 179.961 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ASN . . . . . 0.458 ' HA ' ' CD1' ' A' ' 28' ' ' LEU . 3.4 m-80 -122.04 23.32 10.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.474 1.109 . . . . 0.0 109.309 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.457 ' HA ' HD23 ' A' ' 29' ' ' LEU . 1.2 m-20 -117.2 -40.83 3.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 109.248 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 1.398 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -49.53 -24.32 2.04 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.513 1.133 . . . . 0.0 109.314 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.458 ' CD1' ' HA ' ' A' ' 25' ' ' ASN . 4.3 mp -69.34 -37.81 77.84 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.457 HD23 ' HA ' ' A' ' 26' ' ' ASN . 0.6 OUTLIER -76.67 -30.67 56.88 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.496 1.123 . . . . 0.0 109.286 -179.967 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -65.01 -23.94 67.36 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 109.356 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 35.1 t70 -62.88 -68.02 0.37 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.555 1.159 . . . . 0.0 109.266 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.509 HD13 ' HA ' ' A' ' 33' ' ' ILE . 8.2 mm -56.58 -74.64 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.563 1.164 . . . . 0.0 109.366 179.925 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . 0.492 ' N ' HG22 ' A' ' 33' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.2 pp -177.14 44.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.293 179.931 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.722 ' O ' HD13 ' A' ' 6' ' ' 2ML . 0.2 OUTLIER 178.32 -39.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.962 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.469 ' C ' ' HG3' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -48.01 -26.34 1.75 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.536 1.147 . . . . 0.0 109.605 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' 2ML . . . . . 0.722 HD13 ' O ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.687 ' O ' HD12 ' A' ' 11' ' ' ILE . 0.9 OUTLIER -162.39 60.73 0.22 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.48 1.113 . . . . 0.0 109.347 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.469 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 3.1 mtm180 -108.99 -36.31 6.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.557 1.161 . . . . 0.0 110.29 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.424 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -75.82 -35.75 59.91 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 109.304 -179.949 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 10' ' ' NLE . . . . . 0.424 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.687 HD12 ' O ' ' A' ' 7' ' ' LEU . 6.2 mt -64.3 -114.81 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.606 ' N ' HG22 ' A' ' 11' ' ' ILE . 4.7 mt-10 29.4 -94.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 0.0 110.364 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.494 ' N ' ' O ' ' A' ' 11' ' ' ILE . 15.2 mm -38.36 -65.16 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.14 . . . . 0.0 109.345 179.927 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 12.9 mt-10 -42.93 -47.74 5.73 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 1.15 . . . . 0.0 110.257 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.625 ' HD3' HG23 ' A' ' 11' ' ' ILE . 8.9 mptt -64.31 -51.75 61.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.308 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -49.49 -66.5 0.39 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.142 . . . . 0.0 110.285 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -54.18 -56.77 15.05 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.502 1.126 . . . . 0.0 110.257 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.457 ' O ' ' N ' ' A' ' 20' ' ' LYS . 49.1 mttt -73.52 -147.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' GLU . . . . . 0.404 ' O ' ' C ' ' A' ' 20' ' ' LYS . 6.7 mt-10 64.7 -74.03 0.05 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.115 . . . . 0.0 110.292 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.457 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.8 OUTLIER -40.28 -65.99 0.35 Allowed 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.537 1.148 . . . . 0.0 109.279 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -58.77 -42.54 89.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 110.292 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.486 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 4.3 mp0 -50.38 172.77 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.424 1.078 . . . . 0.0 110.331 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.486 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 70.43 -62.62 0.43 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.559 1.162 . . . . 0.0 109.373 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 1.381 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -77.01 -8.15 56.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.548 1.155 . . . . 0.0 110.21 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 25' ' ' ASN . . . . . 0.442 ' HA ' ' CD1' ' A' ' 28' ' ' LEU . 1.6 m-80 -113.5 -12.31 12.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -75.95 -48.96 19.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.569 1.168 . . . . 0.0 109.293 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 1.381 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -54.65 -20.24 7.75 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.482 1.114 . . . . 0.0 109.272 179.975 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.442 ' CD1' ' HA ' ' A' ' 25' ' ' ASN . 15.1 mt -75.47 -22.04 57.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 109.309 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 16.3 mt -89.19 -47.59 7.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 0.0 109.301 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.689 ' HA ' HG22 ' A' ' 33' ' ' ILE . 0.0 OUTLIER -55.52 -19.95 11.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 109.367 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 31' ' ' ASP . . . . . 0.444 ' O ' HB23 ' A' ' 32' ' ' 2ML . 40.3 t0 -66.53 -55.21 16.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.305 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.444 HB23 ' O ' ' A' ' 31' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.689 HG22 ' HA ' ' A' ' 30' ' ' LEU . 2.0 tp -58.74 -29.54 40.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . 0.43 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.453 1.096 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.2 pp -177.31 39.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 0.0 109.362 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.43 ' O ' HD13 ' A' ' 6' ' ' 2ML . 6.1 t -176.71 -39.19 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.131 . . . . 0.0 109.958 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.47 ' C ' ' HG3' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' HIS . . . . . 0.413 ' N ' ' HG3' ' A' ' 8' ' ' ARG . 9.1 m170 -49.08 -29.51 5.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.59 1.181 . . . . 0.0 109.67 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' 2ML . . . . . 0.579 HD22 ' CB2' ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.623 ' O ' HD12 ' A' ' 11' ' ' ILE . 0.3 OUTLIER -167.04 52.01 0.07 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.524 1.14 . . . . 0.0 109.277 -179.971 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.47 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 0.9 OUTLIER -87.83 -65.71 0.99 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 110.347 179.942 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 8' ' ' ARG . 0.0 OUTLIER -40.5 -47.79 2.7 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.98 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 10' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.623 HD12 ' O ' ' A' ' 7' ' ' LEU . 4.2 mt -66.78 -116.8 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.478 1.111 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.579 ' N ' HG22 ' A' ' 11' ' ' ILE . 4.7 mt-10 29.12 -94.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.566 1.166 . . . . 0.0 110.259 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.499 ' N ' ' O ' ' A' ' 11' ' ' ILE . 3.3 mm -38.34 -65.24 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.456 1.097 . . . . 0.0 109.31 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 11.5 mt-10 -42.81 -47.85 5.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.138 . . . . 0.0 110.277 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.502 ' HD3' HG23 ' A' ' 11' ' ' ILE . 1.8 mptp? -64.37 -46.37 83.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 109.361 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -56.78 -55.93 28.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.564 1.165 . . . . 0.0 110.355 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -65.98 -53.34 40.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 110.288 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 20' ' ' LYS . 3.0 mtmt -74.98 -148.35 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 10.9 mt-10 64.73 -74.71 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.292 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.453 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.27 -60.92 0.98 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.493 1.121 . . . . 0.0 109.256 -180.0 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 3.1 mp0 -60.81 -42.8 98.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 110.264 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.488 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 1.0 OUTLIER -67.03 177.56 1.69 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 110.339 180.0 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.488 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 71.72 -61.07 0.5 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.472 1.108 . . . . 0.0 109.303 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 1.386 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.1 OUTLIER -74.53 -8.97 58.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 110.296 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -118.71 14.47 13.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 0.0 109.33 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -103.98 -43.58 5.25 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.54 1.15 . . . . 0.0 109.288 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 1.386 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -54.62 -21.72 11.34 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 -179.992 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 12.1 mt -72.78 -22.37 60.85 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.161 . . . . 0.0 109.341 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 14.6 mt -84.86 -45.95 11.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.257 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.73 ' HA ' HG22 ' A' ' 33' ' ' ILE . 0.0 OUTLIER -57.16 -18.47 15.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.145 . . . . 0.0 109.337 179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -67.22 -58.35 5.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.33 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.73 HG22 ' HA ' ' A' ' 30' ' ' LEU . 1.4 tp -59.78 -33.62 52.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.288 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . 0.444 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.526 0 O-C-N 124.53 1.144 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.597 HD12 ' O ' ' A' ' 2' ' ' LEU . 1.8 pp -175.52 57.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.306 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 m 171.86 -35.27 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 109.977 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.448 ' C ' ' HG3' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' HIS . . . . . 0.651 ' O ' HB23 ' A' ' 6' ' ' 2ML . 0.9 OUTLIER -54.36 -28.18 41.35 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.53 1.144 . . . . 0.0 109.571 179.98 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 6' ' ' 2ML . . . . . 0.659 HD22 HB22 ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.498 ' O ' ' CD1' ' A' ' 11' ' ' ILE . 11.0 mt -140.86 43.22 1.83 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.552 1.157 . . . . 0.0 109.29 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.448 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 4.8 mtm180 -126.66 -42.92 1.75 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 110.305 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.42 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -72.33 -35.11 68.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.313 -179.97 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 10' ' ' NLE . . . . . 0.42 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.622 HG23 ' HD3' ' A' ' 15' ' ' LYS . 3.3 mp -64.12 -114.34 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.602 ' N ' HG22 ' A' ' 11' ' ' ILE . 4.8 mt-10 29.38 -94.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.492 1.12 . . . . 0.0 110.263 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.488 ' N ' ' O ' ' A' ' 11' ' ' ILE . 12.7 mm -38.37 -66.43 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.423 1.077 . . . . 0.0 109.299 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.496 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 1.5 mt-10 -40.39 -46.22 2.34 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.476 1.11 . . . . 0.0 110.311 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.622 ' HD3' HG23 ' A' ' 11' ' ' ILE . 7.0 mptt -67.68 -55.05 14.75 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 109.255 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -44.47 -61.32 1.58 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.137 . . . . 0.0 110.312 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -61.2 -53.81 52.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 110.317 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.496 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 30.6 mmtt -71.31 -150.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 109.274 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' GLU . . . . . 0.4 ' CG ' ' HG3' ' A' ' 15' ' ' LYS . 9.8 mt-10 64.83 -74.14 0.05 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.535 1.147 . . . . 0.0 110.268 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 18' ' ' LYS . 1.4 mttm -40.28 -47.97 2.55 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.536 1.148 . . . . 0.0 109.262 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.8 mp0 -78.34 -41.23 34.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 110.287 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.68 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.1 OUTLIER -61.34 177.59 0.36 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.138 . . . . 0.0 110.284 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.68 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 83.74 -50.84 0.14 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.464 1.102 . . . . 0.0 109.268 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 1.382 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 5.0 tp10 -88.51 -19.55 26.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.281 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 30.4 p30 -108.03 21.46 17.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.247 -179.933 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -115.41 -46.31 2.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.27 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 1.382 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -56.8 -25.11 54.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 179.973 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.756 HD23 ' HG2' ' A' ' 27' ' ' LYS . 5.5 mt -71.08 -26.32 63.0 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.485 1.116 . . . . 0.0 109.355 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -87.79 -36.22 17.4 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.475 1.109 . . . . 0.0 109.328 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.41 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.1 OUTLIER -68.87 -29.8 68.17 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 0.0 109.327 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 31' ' ' ASP . . . . . 0.465 ' O ' HB23 ' A' ' 32' ' ' 2ML . 26.2 t0 -52.89 -65.01 0.63 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.274 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.465 HB23 ' O ' ' A' ' 31' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.514 HG22 ' N ' ' A' ' 34' ' ' NH2 . 10.6 mm -49.32 -77.07 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.13 . . . . 0.0 109.236 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . 0.514 ' N ' HG22 ' A' ' 33' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.375 1.047 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.539 ' O ' HD12 ' A' ' 2' ' ' LEU . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.284 -0.635 . . . . 0.0 109.284 . . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.539 HD12 ' O ' ' A' ' 1' ' ' ASP . 0.2 OUTLIER 82.65 41.21 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.554 1.158 . . . . 0.0 109.273 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.778 ' CA ' HD22 ' A' ' 6' ' ' 2ML . 0.5 OUTLIER 159.4 -26.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.005 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.497 ' O ' ' CG ' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' HIS . . . . . 0.453 ' O ' HB23 ' A' ' 6' ' ' 2ML . 31.1 t60 -68.77 -29.28 67.63 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.439 1.087 . . . . 0.0 109.602 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' 2ML . . . . . 0.786 ' HG ' HD23 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.786 HD23 ' HG ' ' A' ' 6' ' ' 2ML . 0.4 OUTLIER -165.04 49.8 0.1 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 109.334 -179.959 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.497 ' CG ' ' O ' ' A' ' 4' ' ' DPN . 0.1 OUTLIER -84.68 -39.26 18.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 0.0 110.351 -180.0 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.432 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -73.39 -35.24 65.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 109.267 179.961 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 10' ' ' NLE . . . . . 0.432 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.604 HG22 ' N ' ' A' ' 12' ' ' GLU . 21.3 mt -64.5 -114.68 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.604 ' N ' HG22 ' A' ' 11' ' ' ILE . 9.0 mt-10 29.33 -95.08 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.555 1.159 . . . . 0.0 110.269 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.493 ' N ' ' O ' ' A' ' 11' ' ' ILE . 15.5 mm -38.2 -64.14 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 109.343 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.497 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 38.1 mt-10 -43.19 -48.81 6.54 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.456 1.098 . . . . 0.0 110.305 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.26 -56.38 14.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.441 1.088 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.5 tt0 -43.42 -59.02 2.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 110.324 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -65.38 -52.7 51.81 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.285 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.497 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 15.3 mmtt -72.19 -152.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 0.0 109.331 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 13.0 mt-10 62.98 -77.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 110.315 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.456 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.35 -62.7 0.72 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.561 1.163 . . . . 0.0 109.289 179.977 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 93.5 mm-40 -57.2 -46.55 82.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.459 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.2 OUTLIER -56.08 -178.55 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.128 . . . . 0.0 110.343 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.459 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 69.04 -68.51 0.18 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.424 1.077 . . . . 0.0 109.32 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 1.391 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.3 OUTLIER -68.68 -12.75 61.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 0.0 110.335 -179.995 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 25' ' ' ASN . . . . . 0.464 ' HA ' ' CD1' ' A' ' 28' ' ' LEU . 3.4 m-80 -122.03 22.31 10.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.565 1.166 . . . . 0.0 109.311 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.64 ' HA ' HD23 ' A' ' 29' ' ' LEU . 1.1 m-20 -116.36 -40.5 3.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.111 . . . . 0.0 109.257 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 1.391 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -49.41 -25.54 2.62 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.575 1.172 . . . . 0.0 109.298 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.493 ' H ' HD12 ' A' ' 28' ' ' LEU . 4.2 mp -69.29 -37.95 78.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 109.341 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.747 ' HA ' HD13 ' A' ' 32' ' ' 2ML . 0.4 OUTLIER -77.36 -30.18 53.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 109.284 179.931 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.436 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.0 OUTLIER -68.65 -37.23 79.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.32 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 24.4 t0 -49.36 -50.21 41.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 109.284 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.747 HD13 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.716 HD12 ' O ' ' A' ' 29' ' ' LEU . 3.4 mt -59.29 -79.78 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.432 1.083 . . . . 0.0 109.329 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . 0.436 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.421 1.076 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.469 ' HB3' HD23 ' A' ' 2' ' ' LEU . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.232 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.506 ' O ' ' CB ' ' A' ' 3' ' ' SER . 0.9 OUTLIER -175.43 78.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 0.0 109.314 179.991 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.506 ' CB ' ' O ' ' A' ' 2' ' ' LEU . 2.4 p 85.21 -10.17 0.8 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.417 1.073 . . . . 0.0 110.027 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.5 ' O ' ' CG ' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' HIS . . . . . 0.713 ' O ' HB23 ' A' ' 6' ' ' 2ML . 5.5 t60 -76.5 -37.11 57.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 109.613 179.917 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' 2ML . . . . . 0.961 ' O ' HD13 ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 61.3 mt -126.7 7.97 6.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 109.261 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.5 ' CG ' ' O ' ' A' ' 4' ' ' DPN . 3.1 mmm180 -96.38 -25.2 15.81 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.473 1.108 . . . . 0.0 110.321 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.423 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -79.17 -36.13 40.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 109.258 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 10' ' ' NLE . . . . . 0.423 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.693 HG23 ' HD3' ' A' ' 15' ' ' LYS . 15.6 mt -64.74 -114.75 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 0.0 109.254 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.597 ' N ' HG22 ' A' ' 11' ' ' ILE . 6.6 mt-10 29.41 -94.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.146 . . . . 0.0 110.278 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.496 ' N ' ' O ' ' A' ' 11' ' ' ILE . 17.7 mm -38.21 -63.81 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.42 ' O ' ' CB ' ' A' ' 18' ' ' LYS . 0.5 OUTLIER -44.32 -49.5 9.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 0.0 110.259 -179.998 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.693 ' HD3' HG23 ' A' ' 11' ' ' ILE . 5.9 mptt -62.63 -57.94 9.28 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -42.51 -58.59 2.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 0.0 110.337 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -65.6 -52.82 49.15 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 110.319 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.459 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.3 OUTLIER -72.72 -152.79 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.285 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 19.1 mt-10 64.04 -75.65 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.596 1.185 . . . . 0.0 110.31 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.459 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.7 OUTLIER -40.27 -64.32 0.52 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 179.963 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.5 mp0 -58.84 -46.81 86.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 0.0 110.346 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.46 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.5 OUTLIER -54.31 178.94 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 110.207 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.46 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 69.43 -68.75 0.18 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.156 . . . . 0.0 109.295 -179.939 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 1.396 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -67.16 -29.34 69.02 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.478 1.111 . . . . 0.0 110.315 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -90.19 -21.96 21.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.274 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.411 ' O ' ' N ' ' A' ' 29' ' ' LEU . 1.2 m120 -56.65 -47.28 80.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 1.396 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 2.7 mptt -44.71 -55.42 5.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.274 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.622 ' N ' HD23 ' A' ' 28' ' ' LEU . 2.6 mt -43.84 -36.4 2.32 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 0.0 109.332 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.411 ' N ' ' O ' ' A' ' 26' ' ' ASN . 10.8 mt -80.95 -42.27 21.57 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.474 1.109 . . . . 0.0 109.302 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.416 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.1 OUTLIER -60.37 -22.26 63.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 179.995 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 19.6 t70 -62.34 -70.2 0.21 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 109.337 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.416 HD13 ' HA ' ' A' ' 33' ' ' ILE . 34.3 mm -60.4 -71.71 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.403 1.064 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . 0.416 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.237 -0.653 . . . . 0.0 109.237 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.2 pp -176.85 45.97 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.126 . . . . 0.0 109.305 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.65 ' HA ' HD22 ' A' ' 6' ' ' 2ML . 0.4 OUTLIER 179.86 -38.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 110.011 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.525 ' HB2' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' HIS . . . . . 0.701 ' O ' HB23 ' A' ' 6' ' ' 2ML . 7.7 p-80 -77.49 -37.53 51.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.571 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' 2ML . . . . . 0.885 ' O ' HD13 ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.634 ' O ' HD12 ' A' ' 11' ' ' ILE . 14.0 mt -125.84 3.25 7.4 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.562 1.164 . . . . 0.0 109.308 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.488 ' CG ' ' O ' ' A' ' 4' ' ' DPN . 2.0 mmm180 -90.4 -62.86 1.37 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.588 1.18 . . . . 0.0 110.308 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.5 -45.9 2.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.634 HD12 ' O ' ' A' ' 7' ' ' LEU . 3.4 mt -65.54 -115.51 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.28 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.58 ' N ' HG22 ' A' ' 11' ' ' ILE . 7.5 mt-10 28.37 -94.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.333 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.492 ' N ' ' O ' ' A' ' 11' ' ' ILE . 13.1 mm -38.55 -65.06 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.456 1.097 . . . . 0.0 109.263 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.501 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 10.7 mt-10 -43.18 -47.88 6.37 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 110.268 -179.93 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.452 ' HD3' HG23 ' A' ' 11' ' ' ILE . 1.9 mptp? -64.0 -57.28 10.17 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.562 1.164 . . . . 0.0 109.343 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -43.8 -60.26 1.88 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 110.287 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -62.77 -53.67 50.75 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 0.0 110.35 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.501 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 0.1 OUTLIER -71.61 -150.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.432 1.083 . . . . 0.0 109.28 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 19' ' ' GLU . . . . . 0.402 ' O ' ' C ' ' A' ' 20' ' ' LYS . 11.5 mt-10 64.65 -75.21 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 110.306 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.453 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -40.28 -59.63 1.25 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.569 1.168 . . . . 0.0 109.272 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 5.1 mt-30 -66.19 -43.43 86.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 110.239 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.455 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.0 OUTLIER -48.39 171.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.278 -179.934 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.455 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 68.86 -68.41 0.18 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.573 1.171 . . . . 0.0 109.292 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 1.367 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -68.21 -8.52 39.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 110.311 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 25' ' ' ASN . . . . . 0.405 ' HA ' ' CD1' ' A' ' 28' ' ' LEU . 1.2 m-80 -113.47 -12.51 12.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.359 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -76.16 -49.5 17.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.376 179.897 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 1.367 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -53.66 -23.6 11.77 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.5 1.125 . . . . 0.0 109.317 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.445 HD23 ' HG2' ' A' ' 27' ' ' LYS . 10.3 mt -73.88 -36.46 64.8 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.533 1.145 . . . . 0.0 109.3 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.643 HD12 ' C ' ' A' ' 29' ' ' LEU . 0.3 OUTLIER -78.93 -38.57 36.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.588 1.18 . . . . 0.0 109.296 -179.991 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.443 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.0 OUTLIER -61.24 -40.99 96.1 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.403 1.065 . . . . 0.0 109.327 179.938 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 31.3 t70 -46.46 -57.89 4.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 109.309 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.439 HD22 HB22 ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 24.7 mm -52.45 -77.26 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.1 . . . . 0.0 109.317 179.923 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . 0.443 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.473 1.108 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.642 ' HB3' HD23 ' A' ' 2' ' ' LEU . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.642 HD23 ' HB3' ' A' ' 1' ' ' ASP . 0.5 OUTLIER -177.44 79.48 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.46 1.1 . . . . 0.0 109.274 -179.975 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.448 ' O ' ' CB ' ' A' ' 4' ' ' DPN . 1.1 m 77.44 7.17 2.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.574 1.171 . . . . 0.0 109.907 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.448 ' CB ' ' O ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' HIS . . . . . 0.514 ' O ' HB23 ' A' ' 6' ' ' 2ML . 0.2 OUTLIER -52.52 -31.66 36.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 109.595 179.981 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 6' ' ' 2ML . . . . . 0.514 HB23 ' O ' ' A' ' 5' ' ' HIS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.538 HD23 ' HE2' ' A' ' 10' ' ' NLE . 45.8 mt -131.69 40.63 3.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 0.0 109.308 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 1.2 mtp180 -140.47 -45.98 0.41 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.14 . . . . 0.0 110.285 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.416 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -77.2 -37.77 52.84 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 10' ' ' NLE . . . . . 0.538 ' HE2' HD23 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.587 HG22 ' N ' ' A' ' 12' ' ' GLU . 2.9 mp -79.18 -116.25 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.587 ' N ' HG22 ' A' ' 11' ' ' ILE . 4.8 mt-10 27.47 -94.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 110.313 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.496 ' N ' ' O ' ' A' ' 11' ' ' ILE . 19.6 mm -38.5 -63.35 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 179.929 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -43.95 -49.36 8.52 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.449 1.093 . . . . 0.0 110.247 -179.938 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 3.0 mptt -64.05 -60.72 2.89 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.127 . . . . 0.0 109.235 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -38.99 -52.46 1.8 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.415 1.072 . . . . 0.0 110.277 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.55 -51.52 23.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 110.276 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.456 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.5 OUTLIER -73.72 -152.93 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 109.293 -179.958 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 14.6 mt-10 61.5 -80.18 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.568 1.168 . . . . 0.0 110.29 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.456 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.52 -60.44 1.12 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.088 . . . . 0.0 109.253 -179.929 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 3.2 mp0 -63.86 -33.9 76.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.439 1.087 . . . . 0.0 110.285 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.474 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.3 OUTLIER -67.73 -176.06 0.61 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.441 1.088 . . . . 0.0 110.333 179.955 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.474 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 69.97 -63.08 0.41 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.532 1.145 . . . . 0.0 109.34 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 1.377 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -68.22 -25.36 65.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.33 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -93.67 -17.06 23.66 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.532 1.145 . . . . 0.0 109.307 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.491 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.7 OUTLIER -62.5 -47.13 85.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 1.377 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 2.0 mptt -46.33 -51.86 13.89 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.624 ' N ' HD23 ' A' ' 28' ' ' LEU . 2.5 mt -45.93 -30.32 1.72 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 109.344 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.656 HD12 HD12 ' A' ' 33' ' ' ILE . 0.2 OUTLIER -80.47 -40.87 25.4 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.516 1.135 . . . . 0.0 109.348 179.961 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.437 ' N ' ' O ' ' A' ' 27' ' ' LYS . 0.1 OUTLIER -56.24 -38.01 70.51 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 0.0 109.321 179.92 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 59.6 t0 -46.96 -58.9 3.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.394 1.059 . . . . 0.0 109.23 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.467 ' C ' HD13 ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.731 ' O ' HG22 ' A' ' 33' ' ' ILE . 4.2 mt -99.02 40.46 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 109.323 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.465 1.103 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.245 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.531 HD12 ' O ' ' A' ' 2' ' ' LEU . 2.2 pp -176.9 41.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.309 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 79.6 p -176.86 -38.7 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.5 1.125 . . . . 0.0 109.976 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.444 ' O ' ' N ' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' HIS . . . . . 0.625 ' O ' HB23 ' A' ' 6' ' ' 2ML . 1.2 m-70 -68.6 -11.19 59.72 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 0.0 109.598 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' 2ML . . . . . 0.807 HD22 HB22 ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.465 HD23 ' C ' ' A' ' 6' ' ' 2ML . 0.7 OUTLIER -171.81 35.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 109.341 179.985 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.444 ' N ' ' O ' ' A' ' 4' ' ' DPN . 0.3 OUTLIER -66.32 -37.68 85.93 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.424 1.078 . . . . 0.0 110.288 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.441 ' O ' ' C ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -64.65 -50.99 64.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.342 179.966 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 10' ' ' NLE . . . . . 0.441 ' C ' ' O ' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.58 HG22 ' N ' ' A' ' 12' ' ' GLU . 3.6 mt -69.54 -117.21 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.58 ' N ' HG22 ' A' ' 11' ' ' ILE . 3.4 mt-10 27.94 -94.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 110.301 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.486 ' N ' ' O ' ' A' ' 11' ' ' ILE . 3.3 mm -38.86 -64.12 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.13 . . . . 0.0 109.372 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.493 ' O ' ' CB ' ' A' ' 18' ' ' LYS . 9.1 mt-10 -43.61 -48.16 7.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 110.3 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.98 -54.55 32.6 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.398 1.061 . . . . 0.0 109.265 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 2.3 tt0 -46.07 -62.54 1.28 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 110.344 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -62.54 -53.25 57.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.348 179.905 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.493 ' CB ' ' O ' ' A' ' 14' ' ' GLU . 0.0 OUTLIER -73.39 -153.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.118 . . . . 0.0 109.299 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 6.3 mt-10 64.44 -75.0 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 0.0 110.305 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.4 OUTLIER -40.48 -60.29 1.15 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.581 1.176 . . . . 0.0 109.337 -179.988 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.8 mp0 -60.46 -46.41 90.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.44 1.088 . . . . 0.0 110.335 179.912 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.491 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 32.5 mm-40 -52.78 -175.53 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.504 1.128 . . . . 0.0 110.29 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.491 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 71.2 -61.87 0.47 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 109.324 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 1.403 ' CD ' ' HZ2' ' A' ' 27' ' ' LYS . 5.4 tp10 -80.14 -22.17 42.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.143 . . . . 0.0 110.305 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' ASN . . . . . 0.484 ' HA ' ' CD2' ' A' ' 28' ' ' LEU . 3.4 m-80 -103.81 25.73 9.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.408 1.067 . . . . 0.0 109.317 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -118.39 -46.79 2.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 1.403 ' HZ2' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -61.42 -28.44 69.26 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 109.36 179.917 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.666 HD12 ' N ' ' A' ' 29' ' ' LEU . 2.7 pp -73.97 -34.02 64.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 109.35 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.684 ' O ' HD12 ' A' ' 33' ' ' ILE . 0.3 OUTLIER -84.23 -32.78 24.3 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 109.313 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.438 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.1 OUTLIER -76.02 -15.59 60.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.303 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 16.4 t70 -60.69 -61.82 2.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.434 1.084 . . . . 0.0 109.334 179.927 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.684 HD12 ' O ' ' A' ' 29' ' ' LEU . 1.5 mt -58.08 -72.17 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.559 1.162 . . . . 0.0 109.267 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . 0.468 ' N ' HG22 ' A' ' 33' ' ' ILE . . . . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.496 1.122 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.437 ' HB3' HD23 ' A' ' 2' ' ' LEU . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.259 -0.645 . . . . 0.0 109.259 . . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.437 HD23 ' HB3' ' A' ' 1' ' ' ASP . 0.6 OUTLIER -178.19 84.22 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 109.359 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.746 ' HA ' HD13 ' A' ' 6' ' ' 2ML . 4.7 m 75.9 7.09 3.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.139 . . . . 0.0 109.922 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.434 ' CB ' ' O ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' HIS . . . . . 0.468 ' O ' HB23 ' A' ' 6' ' ' 2ML . 2.1 t-160 -75.28 -32.08 60.92 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.571 1.169 . . . . 0.0 109.612 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' 2ML . . . . . 0.94 HD22 HB22 ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.871 HD23 ' O ' ' A' ' 6' ' ' 2ML . 5.4 mt -148.63 90.54 1.79 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.463 1.102 . . . . 0.0 109.29 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.464 ' CD ' ' HA ' ' A' ' 5' ' ' HIS . 13.6 ptm180 179.77 -36.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.358 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.427 ' N ' ' HG3' ' A' ' 8' ' ' ARG . 0.0 OUTLIER -81.47 -37.95 27.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.537 1.148 . . . . 0.0 109.319 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 10' ' ' NLE . . . . . 0.465 ' CD ' HG13 ' A' ' 11' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.561 HG22 ' N ' ' A' ' 12' ' ' GLU . 32.8 mt -79.27 -119.21 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.291 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.561 ' N ' HG22 ' A' ' 11' ' ' ILE . 7.0 mt-10 28.93 -94.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 110.254 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.49 ' N ' ' O ' ' A' ' 11' ' ' ILE . 5.2 mm -38.22 -62.1 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.436 1.085 . . . . 0.0 109.304 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 18.4 mt-10 -44.89 -51.11 9.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 110.282 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.503 ' HD3' HG23 ' A' ' 11' ' ' ILE . 4.7 mptt -62.56 -58.84 6.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.421 1.076 . . . . 0.0 109.329 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -40.62 -56.95 1.99 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 110.31 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -64.12 -54.07 39.58 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 110.298 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.46 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.1 OUTLIER -68.54 -148.58 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.423 1.077 . . . . 0.0 109.292 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 17.0 mt-10 61.87 -79.08 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 110.261 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.46 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -40.04 -55.79 2.0 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 3.6 mp0 -62.02 -45.47 93.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 110.315 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.477 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 2.8 mp0 -67.37 -179.57 1.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 110.286 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.477 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 70.63 -60.88 0.49 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.393 -179.87 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 1.401 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 15.6 tp10 -72.54 -16.43 61.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.533 1.146 . . . . 0.0 110.296 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -119.89 23.84 10.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.28 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.555 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.7 OUTLIER -115.84 -39.67 3.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 -179.938 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 1.401 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -54.6 -27.05 36.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 0.0 109.237 -179.944 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.828 HD12 ' N ' ' A' ' 29' ' ' LEU . 1.5 pp -76.72 -23.41 53.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.552 1.157 . . . . 0.0 109.25 -179.933 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.828 ' N ' HD12 ' A' ' 28' ' ' LEU . 0.2 OUTLIER -90.54 -18.45 25.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.693 ' HA ' HG22 ' A' ' 33' ' ' ILE . 0.3 OUTLIER -80.03 -19.34 47.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 109.323 -179.945 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 27.1 t70 -73.78 -61.41 1.85 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.531 1.144 . . . . 0.0 109.317 179.913 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.693 HG22 ' HA ' ' A' ' 30' ' ' LEU . 0.1 OUTLIER -80.28 -32.52 13.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 109.349 179.921 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . 0.443 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.506 ' HB3' HD23 ' A' ' 2' ' ' LEU . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.506 HD23 ' HB3' ' A' ' 1' ' ' ASP . 0.8 OUTLIER -178.27 41.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 109.258 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.575 ' O ' HD13 ' A' ' 6' ' ' 2ML . 11.4 t -178.63 -38.99 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.579 1.175 . . . . 0.0 110.008 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.466 ' C ' ' HG3' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' HIS . . . . . 0.495 ' O ' HB23 ' A' ' 6' ' ' 2ML . 18.5 m170 -49.98 -23.22 1.89 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.11 . . . . 0.0 109.565 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' 2ML . . . . . 0.634 HD22 ' CB2' ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.532 ' O ' HD12 ' A' ' 7' ' ' LEU . 1.3 pp -152.26 60.05 0.83 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.482 1.114 . . . . 0.0 109.321 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.466 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 4.4 mtp180 -134.75 -73.21 0.47 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.436 1.085 . . . . 0.0 110.312 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.494 ' O ' ' C ' ' A' ' 10' ' ' NLE . 2.6 tptm -46.98 -57.77 4.66 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.125 . . . . 0.0 109.29 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' NLE . . . . . 0.494 ' C ' ' O ' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.609 HG22 ' N ' ' A' ' 12' ' ' GLU . 2.8 mp -80.01 -114.54 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.582 1.176 . . . . 0.0 109.297 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.609 ' N ' HG22 ' A' ' 11' ' ' ILE . 4.2 mt-10 25.81 -94.39 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.497 1.123 . . . . 0.0 110.343 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.489 ' N ' ' O ' ' A' ' 11' ' ' ILE . 19.3 mm -38.94 -62.41 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.442 1.089 . . . . 0.0 109.273 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.49 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 0.8 OUTLIER -44.14 -49.88 8.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 110.223 -179.933 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 8.7 tptt -63.39 -49.94 71.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.42 1.075 . . . . 0.0 109.259 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' GLN . . . . . 0.499 ' O ' ' CE ' ' A' ' 20' ' ' LYS . 0.0 OUTLIER -51.06 -58.87 4.96 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 110.235 -179.943 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.94 -52.95 53.55 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.48 1.113 . . . . 0.0 110.361 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.49 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 3.8 mmtt -69.17 -150.03 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.47 1.106 . . . . 0.0 109.286 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 7.8 mt-10 59.65 -83.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 110.28 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.499 ' CE ' ' O ' ' A' ' 16' ' ' GLN . 0.0 OUTLIER -40.29 -60.59 1.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.584 1.177 . . . . 0.0 109.293 -179.963 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.5 mp0 -65.68 -40.27 92.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 110.312 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.438 ' O ' ' N ' ' A' ' 24' ' ' GLU . 1.1 tp60 -51.13 -177.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.434 1.084 . . . . 0.0 110.312 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.411 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 66.83 -73.4 0.08 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.164 . . . . 0.0 109.265 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 1.362 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -63.6 -20.52 65.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 110.295 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.2 m-20 -104.66 15.69 27.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.46 1.1 . . . . 0.0 109.341 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -103.15 -43.76 5.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.132 . . . . 0.0 109.326 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 1.362 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 1.2 mptt -47.37 -63.68 0.98 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.539 1.15 . . . . 0.0 109.245 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.515 HD21 ' O ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -43.32 -27.93 0.29 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.524 1.14 . . . . 0.0 109.319 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.543 ' HA ' HD13 ' A' ' 32' ' ' 2ML . 17.4 mt -84.94 -47.76 9.96 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.448 1.092 . . . . 0.0 109.265 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -56.59 -45.58 81.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 109.281 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 31' ' ' ASP . . . . . 0.674 ' O ' HB23 ' A' ' 32' ' ' 2ML . 4.6 t70 -41.67 -44.5 3.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 109.336 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.674 HB23 ' O ' ' A' ' 31' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 46.3 mm -49.53 -73.51 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.538 1.149 . . . . 0.0 109.307 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.642 ' H1 ' ' CB ' ' A' ' 5' ' ' HIS . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.656 HD12 ' O ' ' A' ' 2' ' ' LEU . 2.0 pp -148.57 64.17 1.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.347 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.529 ' HA ' HD13 ' A' ' 6' ' ' 2ML . 0.5 OUTLIER 66.55 56.1 0.77 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.959 -179.98 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.501 ' CG ' ' O ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' HIS . . . . . 0.69 ' O ' HB23 ' A' ' 6' ' ' 2ML . 23.2 t60 -73.89 -16.49 61.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.421 1.075 . . . . 0.0 109.526 -179.903 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' 2ML . . . . . 0.69 HB23 ' O ' ' A' ' 5' ' ' HIS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.646 HD23 ' O ' ' A' ' 6' ' ' 2ML . 14.2 mt -127.48 29.2 5.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -114.73 -33.51 5.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 110.311 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.424 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -75.89 -35.78 59.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.551 1.157 . . . . 0.0 109.294 -179.937 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 10' ' ' NLE . . . . . 0.424 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.6 HG22 ' N ' ' A' ' 12' ' ' GLU . 20.9 mt -63.36 -114.4 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.6 ' N ' HG22 ' A' ' 11' ' ' ILE . 4.6 mt-10 29.45 -94.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.557 1.161 . . . . 0.0 110.288 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.495 ' N ' ' O ' ' A' ' 11' ' ' ILE . 10.1 mm -38.59 -69.34 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.466 ' O ' ' CB ' ' A' ' 18' ' ' LYS . 0.5 OUTLIER -38.88 -37.91 0.39 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.263 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.5 ' HE2' HG23 ' A' ' 11' ' ' ILE . 0.9 OUTLIER -75.75 -50.57 14.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.137 . . . . 0.0 109.253 -179.895 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 16' ' ' GLN . . . . . 0.44 ' CD ' ' N ' ' A' ' 17' ' ' GLU . 1.0 OUTLIER -49.9 -61.77 1.94 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 110.284 -179.966 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.44 ' N ' ' CD ' ' A' ' 16' ' ' GLN . 0.5 OUTLIER -59.86 -54.7 43.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.558 1.161 . . . . 0.0 110.344 179.922 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.466 ' CB ' ' O ' ' A' ' 14' ' ' GLU . 0.0 OUTLIER -71.81 -148.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.252 -179.946 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 9.4 mt-10 65.23 -74.13 0.06 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.475 1.11 . . . . 0.0 110.268 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.431 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.47 -62.19 0.81 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.261 -179.909 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -62.86 -44.24 96.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.501 1.125 . . . . 0.0 110.315 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.567 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.4 OUTLIER -60.48 171.67 1.04 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.126 . . . . 0.0 110.29 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.567 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 76.26 -67.19 0.23 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 1.457 ' CD ' ' HZ3' ' A' ' 27' ' ' LYS . 2.4 tp10 -69.26 -10.25 56.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.582 1.176 . . . . 0.0 110.285 -179.948 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' ASN . . . . . 0.457 ' HA ' ' CD1' ' A' ' 28' ' ' LEU . 3.3 m-80 -123.97 20.01 9.19 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.433 1.083 . . . . 0.0 109.252 179.933 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.411 ' O ' ' N ' ' A' ' 29' ' ' LEU . 0.6 OUTLIER -112.78 -39.34 4.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.464 1.102 . . . . 0.0 109.35 179.967 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 1.457 ' HZ3' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -49.93 -25.2 3.03 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.548 1.155 . . . . 0.0 109.316 179.983 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.582 ' H ' HD12 ' A' ' 28' ' ' LEU . 4.3 mp -69.85 -36.52 75.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.289 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.67 ' HA ' HD13 ' A' ' 32' ' ' 2ML . 8.9 mt -77.89 -33.13 52.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.159 . . . . 0.0 109.337 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.402 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.1 OUTLIER -64.52 -43.76 93.05 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.587 1.179 . . . . 0.0 109.306 179.981 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 11.7 t70 -43.62 -54.9 4.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.489 1.118 . . . . 0.0 109.251 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.67 HD13 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 7.3 mt -57.42 -78.32 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.55 1.156 . . . . 0.0 109.253 -179.911 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . 0.402 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.426 1.079 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.519 ' O ' ' CB ' ' A' ' 3' ' ' SER . 10.1 mt -90.95 39.79 1.0 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 109.303 -179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.549 ' OG ' HD13 ' A' ' 6' ' ' 2ML . 0.3 OUTLIER 86.81 -14.32 0.48 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.984 179.97 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.471 ' C ' ' HG3' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' HIS . . . . . 0.592 ' O ' HB23 ' A' ' 6' ' ' 2ML . 24.9 t60 -57.88 -18.08 20.45 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.596 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' 2ML . . . . . 0.825 HD22 HB22 ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -161.78 54.44 0.25 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 1.099 . . . . 0.0 109.311 -179.891 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.471 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 3.8 mmm180 -106.95 -37.94 6.19 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.288 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.433 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -76.11 -35.7 59.18 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.525 1.14 . . . . 0.0 109.246 -179.969 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 10' ' ' NLE . . . . . 0.433 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.603 HG22 ' N ' ' A' ' 12' ' ' GLU . 24.8 mt -65.55 -115.13 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.565 1.165 . . . . 0.0 109.294 179.933 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.603 ' N ' HG22 ' A' ' 11' ' ' ILE . 15.4 mt-10 29.45 -94.94 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.501 1.126 . . . . 0.0 110.285 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.495 ' N ' ' O ' ' A' ' 11' ' ' ILE . 11.9 mm -38.42 -64.19 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.254 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.414 ' O ' ' CB ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -43.74 -48.94 8.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 110.289 -179.953 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.9 mptt -63.36 -58.33 7.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.269 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.8 tt0 -41.99 -57.99 2.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.593 1.183 . . . . 0.0 110.335 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -66.21 -52.56 46.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.437 1.086 . . . . 0.0 110.368 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.458 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -73.6 -153.04 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 0.0 109.231 -179.99 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 11.0 mt-10 63.08 -77.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 110.298 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.458 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.31 -56.18 2.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 109.243 -179.97 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 40.9 mm-40 -60.92 -46.84 89.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 110.363 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.485 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 17.3 mm100 -59.0 179.64 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 110.285 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.485 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 70.47 -63.98 0.38 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 109.267 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 1.398 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 3.8 tp10 -72.54 -16.87 61.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.325 179.941 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' ASN . . . . . 0.476 ' HA ' ' CD2' ' A' ' 28' ' ' LEU . 4.0 m-80 -119.17 25.6 10.04 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.471 1.107 . . . . 0.0 109.352 179.925 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.731 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.8 OUTLIER -117.92 -40.73 2.96 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.25 -179.967 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 1.398 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -53.73 -26.96 25.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.127 . . . . 0.0 109.26 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.476 ' CD2' ' HA ' ' A' ' 25' ' ' ASN . 2.9 pp -78.15 -23.59 47.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 109.359 179.937 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.731 HD23 ' HA ' ' A' ' 26' ' ' ASN . 0.2 OUTLIER -83.51 -36.5 24.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 179.958 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.432 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.1 OUTLIER -66.16 -39.78 90.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -179.997 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 31' ' ' ASP . . . . . 0.414 ' O ' HB23 ' A' ' 32' ' ' 2ML . 31.3 t0 -44.32 -54.97 5.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.423 1.077 . . . . 0.0 109.293 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.495 ' C ' HD13 ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.5 ' CD1' HD12 ' A' ' 29' ' ' LEU . 71.0 mt -66.3 -82.64 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.1 . . . . 0.0 109.262 -179.923 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . 0.432 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.457 1.098 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.1 pp -176.21 50.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.155 . . . . 0.0 109.319 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 66.7 p 178.28 -36.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.035 179.948 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.431 ' C ' ' N ' ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' HIS . . . . . 0.628 ' O ' HB23 ' A' ' 6' ' ' 2ML . 2.0 t-80 -56.93 -18.52 13.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.572 1.17 . . . . 0.0 109.58 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' 2ML . . . . . 0.8 HD22 HB22 ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.542 ' O ' HD12 ' A' ' 11' ' ' ILE . 0.3 OUTLIER -162.21 50.25 0.19 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.571 1.169 . . . . 0.0 109.295 179.978 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.4 ' O ' ' C ' ' A' ' 9' ' ' LYS . 0.4 OUTLIER -95.39 -71.98 0.65 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.304 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.4 ' C ' ' O ' ' A' ' 8' ' ' ARG . 0.0 OUTLIER -40.32 -47.23 2.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.368 1.043 . . . . 0.0 109.258 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 10' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.578 HG22 ' N ' ' A' ' 12' ' ' GLU . 9.3 mt -68.23 -117.85 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.437 1.086 . . . . 0.0 109.264 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.578 ' N ' HG22 ' A' ' 11' ' ' ILE . 5.7 mt-10 29.18 -94.75 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 110.338 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.502 ' N ' ' O ' ' A' ' 11' ' ' ILE . 8.7 mm -37.97 -62.38 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.24 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.512 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 22.6 mt-10 -43.68 -51.39 7.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.575 1.172 . . . . 0.0 110.232 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 14.5 tptt -63.61 -59.18 4.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.347 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -38.8 -55.35 1.51 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 110.299 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.71 -49.5 38.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 110.27 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.516 ' O ' ' N ' ' A' ' 20' ' ' LYS . 5.8 mmtt -73.45 -158.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' GLU . . . . . 0.413 ' O ' ' C ' ' A' ' 20' ' ' LYS . 10.1 mt-10 64.78 -68.19 0.11 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.437 1.086 . . . . 0.0 110.294 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.516 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -38.84 -64.4 0.45 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 109.334 179.958 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 8.2 mm-40 -65.78 -37.22 85.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.423 1.077 . . . . 0.0 110.253 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.509 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 4.8 tp60 -47.55 174.55 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 0.0 110.275 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.509 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 71.79 -64.34 0.39 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.315 -179.927 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 1.396 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 5.8 tp10 -76.7 -6.25 51.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.147 . . . . 0.0 110.295 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 25' ' ' ASN . . . . . 0.477 ' HA ' ' CD1' ' A' ' 28' ' ' LEU . 0.8 OUTLIER -112.88 -13.44 13.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.323 179.947 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.589 ' HA ' HD23 ' A' ' 29' ' ' LEU . 2.0 m-20 -72.99 -51.93 16.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.557 1.161 . . . . 0.0 109.243 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 1.396 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -51.92 -22.42 3.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 109.33 179.982 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.477 ' CD1' ' HA ' ' A' ' 25' ' ' ASN . 12.5 mt -75.04 -39.78 60.79 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.439 1.087 . . . . 0.0 109.354 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.589 HD23 ' HA ' ' A' ' 26' ' ' ASN . 1.0 OUTLIER -83.16 -19.23 36.99 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.522 1.139 . . . . 0.0 109.308 179.962 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.567 HD23 ' HA ' ' A' ' 27' ' ' LYS . 0.1 OUTLIER -78.71 -34.98 45.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 109.283 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 9.0 t70 -54.78 -54.62 39.71 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 0.0 109.304 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.429 HD22 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 96.4 mt -68.75 -64.01 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.517 1.136 . . . . 0.0 109.299 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.491 1.119 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.508 ' H2 ' ' HG ' ' A' ' 6' ' ' 2ML . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.6 pp -110.62 36.05 3.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.549 1.156 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.453 ' C ' ' CG ' ' A' ' 4' ' ' DPN . 0.1 OUTLIER 53.06 51.32 16.0 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.53 1.144 . . . . 0.0 109.965 179.939 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.911 ' CE2' HD23 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 4.4 m170 -48.43 -24.1 1.15 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 109.579 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' 2ML . . . . . 0.665 HD22 HB22 ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.911 HD23 ' CE2' ' A' ' 4' ' ' DPN . 0.9 OUTLIER -150.23 68.92 0.99 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.095 . . . . 0.0 109.265 -179.946 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.454 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 4.4 mtp180 -135.36 -83.18 0.41 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.455 1.097 . . . . 0.0 110.349 179.947 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 8' ' ' ARG . 0.0 OUTLIER -40.34 -46.6 2.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.591 1.182 . . . . 0.0 109.318 179.965 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 10' ' ' NLE . . . . . 0.453 ' HD2' ' C ' ' A' ' 10' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.585 HG22 ' N ' ' A' ' 12' ' ' GLU . 2.4 mt -66.46 -115.91 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.428 1.08 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.585 ' N ' HG22 ' A' ' 11' ' ' ILE . 14.1 mt-10 28.79 -94.74 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 110.294 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.5 ' N ' ' O ' ' A' ' 11' ' ' ILE . 12.9 mm -38.15 -63.56 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.438 1.087 . . . . 0.0 109.287 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.428 ' HG3' ' HE3' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -44.71 -49.97 10.22 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.444 ' HD3' HG23 ' A' ' 11' ' ' ILE . 1.6 mptp? -62.44 -61.36 2.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 109.314 179.923 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -38.95 -53.89 1.71 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 0.0 110.256 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -69.59 -52.07 29.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.303 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.461 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.1 OUTLIER -71.97 -152.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 0.0 109.314 179.983 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 21.9 mt-10 63.0 -77.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 110.32 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.461 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.5 OUTLIER -40.22 -53.08 2.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.297 179.971 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 9.7 mp0 -78.73 -35.84 44.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.153 . . . . 0.0 110.316 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.484 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.0 OUTLIER -66.78 174.67 2.8 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 110.341 179.949 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.484 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 70.33 -62.68 0.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 0.0 109.306 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 1.35 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 1.7 mm-40 -71.69 -7.0 45.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 0.0 110.251 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' ASN . . . . . 0.474 ' HA ' ' CD1' ' A' ' 28' ' ' LEU . 3.5 m-80 -112.78 -13.87 13.16 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -74.74 -50.9 15.73 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.543 1.152 . . . . 0.0 109.248 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 1.35 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -52.31 -24.03 6.8 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.155 . . . . 0.0 109.358 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.474 ' CD1' ' HA ' ' A' ' 25' ' ' ASN . 13.3 mt -71.92 -33.56 68.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 109.341 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 14.2 mt -84.27 -46.57 11.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.122 . . . . 0.0 109.347 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.412 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.0 OUTLIER -54.32 -36.7 64.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.152 . . . . 0.0 109.292 179.965 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 31' ' ' ASP . . . . . 0.431 ' O ' HB23 ' A' ' 32' ' ' 2ML . 36.4 t0 -47.46 -54.29 11.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 1.152 . . . . 0.0 109.365 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.575 HD22 HB22 ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 3.7 mt -49.43 -75.31 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.144 . . . . 0.0 109.327 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . 0.412 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.102 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.1 pp -177.97 42.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.301 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.937 ' HA ' HD13 ' A' ' 6' ' ' 2ML . 12.1 t -175.54 -39.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 110.016 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 5' ' ' HIS . . . . . 0.677 ' O ' HB23 ' A' ' 6' ' ' 2ML . 12.1 t60 -60.34 -28.54 68.24 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.562 1.164 . . . . 0.0 109.588 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' 2ML . . . . . 0.937 HD13 ' HA ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.711 HD12 HD11 ' A' ' 11' ' ' ILE . 0.8 OUTLIER -174.82 69.68 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 0.0 109.241 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.468 ' CD ' ' HA ' ' A' ' 5' ' ' HIS . 15.3 ptm180 -119.89 -40.25 2.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.115 . . . . 0.0 110.263 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.419 ' N ' ' HG3' ' A' ' 8' ' ' ARG . 0.0 OUTLIER -69.56 -38.87 77.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.414 1.071 . . . . 0.0 109.295 -179.917 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 10' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.711 HD11 HD12 ' A' ' 7' ' ' LEU . 3.4 mp -69.85 -115.98 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.547 1.154 . . . . 0.0 109.346 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.596 ' N ' HG22 ' A' ' 11' ' ' ILE . 2.9 mt-10 25.9 -95.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.57 1.169 . . . . 0.0 110.324 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.474 ' N ' ' O ' ' A' ' 11' ' ' ILE . 21.7 mm -38.9 -62.06 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.148 . . . . 0.0 109.296 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.505 ' O ' ' CD ' ' A' ' 18' ' ' LYS . 5.5 mt-10 -46.46 -50.73 16.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 110.333 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.592 ' HD3' HG23 ' A' ' 11' ' ' ILE . 6.8 mptt -60.49 -49.06 79.08 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.5 1.125 . . . . 0.0 109.319 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -54.7 -53.27 57.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 110.261 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -65.15 -54.8 24.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.157 . . . . 0.0 110.303 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.505 ' CD ' ' O ' ' A' ' 14' ' ' GLU . 0.8 OUTLIER -77.1 -146.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.436 1.085 . . . . 0.0 109.282 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 19' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 20' ' ' LYS . 8.8 mt-10 64.67 -72.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.284 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.479 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -39.83 -66.59 0.29 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.533 1.146 . . . . 0.0 109.379 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 7.6 mm-40 -60.5 -45.1 95.04 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.47 1.106 . . . . 0.0 110.336 179.934 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.586 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 66.8 mm-40 -45.95 170.68 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.542 1.151 . . . . 0.0 110.278 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.586 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 76.05 -69.41 0.17 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.439 1.087 . . . . 0.0 109.317 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 1.391 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -76.04 -3.44 35.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 110.3 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 -118.28 -4.95 10.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 109.266 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.415 ' ND2' ' OE1' ' A' ' 22' ' ' GLN . 0.7 OUTLIER -83.15 -45.31 14.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.11 . . . . 0.0 109.331 179.961 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 1.391 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -52.34 -21.88 3.99 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.59 1.181 . . . . 0.0 109.301 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 13.9 mt -76.47 -46.21 27.81 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.501 1.126 . . . . 0.0 109.296 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.692 HD12 ' C ' ' A' ' 29' ' ' LEU . 1.6 pp -79.58 -15.64 57.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 109.299 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.433 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.1 OUTLIER -87.08 -28.12 22.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.253 -179.969 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 31' ' ' ASP . . . . . 0.493 ' O ' HB23 ' A' ' 32' ' ' 2ML . 30.2 t70 -58.34 -60.87 3.1 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.145 . . . . 0.0 109.328 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.493 HB23 ' O ' ' A' ' 31' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.479 HD12 HD13 ' A' ' 29' ' ' LEU . 66.4 mt -55.1 -75.11 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.564 1.165 . . . . 0.0 109.335 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . 0.433 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.41 1.069 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.359 -0.608 . . . . 0.0 109.359 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.3 pp -176.73 44.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.339 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.792 ' O ' HD13 ' A' ' 6' ' ' 2ML . 11.3 t -178.99 -40.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.018 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.489 ' C ' ' N ' ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -46.88 -25.31 0.74 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 109.593 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' 2ML . . . . . 0.792 HD13 ' O ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -151.56 64.98 0.87 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.469 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 2.7 mtp180 -139.11 -49.55 0.51 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 110.251 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.412 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -72.97 -34.61 66.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 10' ' ' NLE . . . . . 0.625 ' HE3' ' HG3' ' A' ' 14' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.667 HG23 ' HD3' ' A' ' 15' ' ' LYS . 2.8 mt -65.91 -114.86 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.578 1.174 . . . . 0.0 109.27 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.595 ' N ' HG22 ' A' ' 11' ' ' ILE . 24.1 mt-10 29.22 -95.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 110.283 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.495 ' N ' ' O ' ' A' ' 11' ' ' ILE . 9.0 mm -38.39 -66.46 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.544 1.153 . . . . 0.0 109.339 179.945 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.625 ' HG3' ' HE3' ' A' ' 10' ' ' NLE . 0.1 OUTLIER -41.96 -46.28 4.05 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.564 1.165 . . . . 0.0 110.295 179.962 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.667 ' HD3' HG23 ' A' ' 11' ' ' ILE . 1.9 mptp? -65.73 -58.11 6.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.222 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.9 mp0 -43.04 -58.56 2.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 0.0 110.307 -179.925 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -63.9 -53.68 46.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 110.263 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.495 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 3.1 mmmt -72.48 -150.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 0.0 109.285 -179.922 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 12.3 mt-10 65.08 -73.39 0.06 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.427 1.079 . . . . 0.0 110.312 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.46 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -40.09 -64.86 0.46 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.435 1.084 . . . . 0.0 109.348 179.95 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 21' ' ' GLN . . . . . 0.444 ' HA ' ' NE2' ' A' ' 21' ' ' GLN . 3.2 mm-40 -55.78 -48.51 75.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 110.296 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.659 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 61.8 mm-40 -49.39 178.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 0.0 110.29 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.659 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 81.48 -53.74 0.28 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.13 . . . . 0.0 109.277 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 1.372 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 10.5 mm-40 -91.71 -12.19 34.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 110.316 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -110.67 11.94 22.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 109.309 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.492 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.7 OUTLIER -103.3 -47.54 4.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.273 179.995 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 1.372 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -52.83 -28.39 22.57 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.511 1.132 . . . . 0.0 109.227 -179.998 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.409 ' N ' ' HG2' ' A' ' 27' ' ' LYS . 15.2 mt -66.32 -35.57 80.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.279 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.492 HD23 ' HA ' ' A' ' 26' ' ' ASN . 0.3 OUTLIER -78.03 -16.98 57.61 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.484 1.115 . . . . 0.0 109.34 -179.996 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.448 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.3 OUTLIER -88.82 -17.01 30.62 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.536 1.147 . . . . 0.0 109.301 179.956 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 31' ' ' ASP . . . . . 0.656 ' O ' HB23 ' A' ' 32' ' ' 2ML . 39.4 t0 -60.89 -52.4 65.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.341 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.864 ' CD1' HB22 ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 43.1 mm -58.2 -67.59 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . 0.448 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.488 1.117 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.538 ' O ' ' CB ' ' A' ' 3' ' ' SER . 1.0 OUTLIER -161.8 26.49 0.12 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.52 1.138 . . . . 0.0 109.331 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.579 ' HA ' HD22 ' A' ' 6' ' ' 2ML . 1.4 m 156.93 42.05 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 110.069 -179.938 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.481 ' C ' ' N ' ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' HIS . . . . . 0.469 ' HA ' ' CD ' ' A' ' 8' ' ' ARG . 0.7 OUTLIER -50.67 -22.5 2.09 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.118 . . . . 0.0 109.589 -179.978 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 6' ' ' 2ML . . . . . 0.579 HD22 ' HA ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.709 HD12 HD11 ' A' ' 11' ' ' ILE . 0.9 OUTLIER -149.03 56.66 1.01 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.516 1.135 . . . . 0.0 109.338 179.941 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.469 ' CD ' ' HA ' ' A' ' 5' ' ' HIS . 1.3 ptm180 -118.29 -37.22 3.38 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.488 1.117 . . . . 0.0 110.244 -179.925 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.421 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -71.24 -34.01 70.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.572 1.17 . . . . 0.0 109.296 -179.932 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 10' ' ' NLE . . . . . 0.421 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.709 HD11 HD12 ' A' ' 7' ' ' LEU . 2.5 mp -61.84 -113.2 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.138 . . . . 0.0 109.299 179.951 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.616 ' N ' HG22 ' A' ' 11' ' ' ILE . 4.3 mt-10 28.84 -94.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.306 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.498 ' N ' ' O ' ' A' ' 11' ' ' ILE . 11.3 mm -38.7 -67.19 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.412 1.07 . . . . 0.0 109.302 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.491 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 2.5 mt-10 -39.73 -44.29 1.53 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.394 1.059 . . . . 0.0 110.235 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.674 ' HD3' HG23 ' A' ' 11' ' ' ILE . 1.6 mptp? -69.6 -55.1 11.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 0.0 109.344 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -45.32 -56.75 4.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.114 . . . . 0.0 110.326 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.16 -51.82 62.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 0.0 110.287 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.491 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 3.0 mmtt -74.66 -149.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.112 . . . . 0.0 109.301 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' GLU . . . . . 0.43 ' CG ' ' HG3' ' A' ' 15' ' ' LYS . 11.9 mt-10 65.45 -73.53 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.28 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 18' ' ' LYS . 13.1 mtmt -40.24 -52.42 2.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 109.306 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 44.1 mm-40 -75.03 -37.87 61.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.436 1.085 . . . . 0.0 110.283 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.495 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.2 OUTLIER -56.63 172.98 0.21 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 110.351 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.495 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 71.19 -67.93 0.24 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.437 1.086 . . . . 0.0 109.295 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 1.402 ' CD ' ' HZ2' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -69.83 -7.51 40.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 110.267 -179.946 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 25' ' ' ASN . . . . . 0.482 ' OD1' HD12 ' A' ' 28' ' ' LEU . 3.3 m-20 -109.34 -12.16 14.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.602 1.189 . . . . 0.0 109.257 -179.948 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -74.94 -51.16 14.44 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 109.266 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 1.402 ' HZ2' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -55.04 -24.32 24.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 -179.945 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.482 HD12 ' OD1' ' A' ' 25' ' ' ASN . 10.6 mt -73.12 -35.14 66.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.519 HD12 ' C ' ' A' ' 29' ' ' LEU . 0.3 OUTLIER -79.62 -40.19 29.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.301 179.977 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.437 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.0 OUTLIER -58.4 -38.13 76.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.412 1.07 . . . . 0.0 109.268 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 10.5 t70 -47.45 -62.06 1.62 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 46.8 mm -48.57 -75.37 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 0.0 109.263 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . 0.437 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.472 1.108 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.623 ' HB3' HD23 ' A' ' 2' ' ' LEU . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.623 HD23 ' HB3' ' A' ' 1' ' ' ASP . 0.5 OUTLIER -177.63 79.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.145 . . . . 0.0 109.284 179.938 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.485 ' CB ' ' O ' ' A' ' 2' ' ' LEU . 3.1 t 84.77 -8.32 0.92 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 110.019 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.462 ' C ' ' HG3' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' HIS . . . . . 0.671 ' O ' HB23 ' A' ' 6' ' ' 2ML . 3.1 m-70 -59.03 -33.91 71.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.543 1.152 . . . . 0.0 109.641 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' 2ML . . . . . 0.935 HD22 HB22 ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.539 HD23 ' O ' ' A' ' 6' ' ' 2ML . 25.7 mt -141.98 33.22 1.56 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.438 1.086 . . . . 0.0 109.308 -179.957 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.462 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 5.1 mmm180 -111.25 -31.61 7.02 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.141 . . . . 0.0 110.296 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.426 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -76.48 -35.6 58.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.987 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 10' ' ' NLE . . . . . 0.426 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.606 HG22 ' N ' ' A' ' 12' ' ' GLU . 9.2 mt -65.15 -114.77 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.578 1.173 . . . . 0.0 109.353 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.606 ' N ' HG22 ' A' ' 11' ' ' ILE . 5.8 mt-10 29.33 -94.77 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 110.266 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.497 ' N ' ' O ' ' A' ' 11' ' ' ILE . 18.2 mm -38.11 -62.43 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -42.95 -51.01 5.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 110.314 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.511 ' HD3' HG23 ' A' ' 11' ' ' ILE . 0.1 OUTLIER -60.88 -59.4 5.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.262 -179.997 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -42.24 -58.14 2.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 110.275 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -63.09 -54.28 40.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 110.285 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.461 ' O ' ' N ' ' A' ' 20' ' ' LYS . 1.4 tttt -71.83 -149.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.113 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' GLU . . . . . 0.401 ' O ' ' C ' ' A' ' 20' ' ' LYS . 22.3 mt-10 64.91 -73.43 0.06 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.443 1.09 . . . . 0.0 110.286 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.461 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -39.87 -62.1 0.76 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.488 1.117 . . . . 0.0 109.373 179.929 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 50.9 mm-40 -64.38 -36.6 84.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.306 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.478 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.8 OUTLIER -57.06 174.66 0.16 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 110.345 179.965 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.478 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 70.43 -64.37 0.37 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 109.288 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 1.401 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -75.02 -2.09 25.74 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.594 1.184 . . . . 0.0 110.345 179.971 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 -114.88 -10.0 12.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.416 ' O ' ' N ' ' A' ' 29' ' ' LEU . 2.2 m-20 -80.14 -49.09 12.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.582 1.176 . . . . 0.0 109.251 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 1.401 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -50.4 -24.79 3.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.558 1.161 . . . . 0.0 109.336 -179.938 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 22.2 mt -68.83 -34.94 76.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.43 1.082 . . . . 0.0 109.311 179.934 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.492 ' O ' HD12 ' A' ' 29' ' ' LEU . 0.3 OUTLIER -76.96 -22.04 53.85 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.524 1.14 . . . . 0.0 109.248 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.416 ' O ' HD12 ' A' ' 30' ' ' LEU . 0.2 OUTLIER -78.93 -24.5 43.99 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.523 1.139 . . . . 0.0 109.248 -179.962 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 25.8 t0 -56.08 -70.11 0.12 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.315 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.894 ' CD1' HB22 ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 11.6 mm -60.3 -64.76 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 0.0 109.281 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.378 1.049 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.245 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.4 pp -177.78 38.16 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.727 ' HA ' HD22 ' A' ' 6' ' ' 2ML . 1.4 p -177.84 -41.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 110.047 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.458 ' C ' ' HG3' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' HIS . . . . . 0.691 ' O ' HB23 ' A' ' 6' ' ' 2ML . 15.8 t-80 -56.28 -23.22 35.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.562 1.163 . . . . 0.0 109.629 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' 2ML . . . . . 0.727 HD22 ' HA ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.686 HD12 HD11 ' A' ' 11' ' ' ILE . 0.3 OUTLIER -156.98 46.36 0.41 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.458 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 2.2 mmm180 -104.5 -38.77 6.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.134 . . . . 0.0 110.286 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.429 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -72.89 -34.92 66.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.102 . . . . 0.0 109.272 -179.964 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 10' ' ' NLE . . . . . 0.429 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.686 HD11 HD12 ' A' ' 7' ' ' LEU . 10.7 mt -65.34 -114.73 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.541 1.15 . . . . 0.0 109.293 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.603 ' N ' HG22 ' A' ' 11' ' ' ILE . 11.6 mt-10 29.54 -94.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.322 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.489 ' N ' ' O ' ' A' ' 11' ' ' ILE . 1.9 mt -37.75 -63.22 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.426 1.079 . . . . 0.0 109.266 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.507 ' O ' ' CD ' ' A' ' 18' ' ' LYS . 8.4 mt-10 -46.37 -50.74 16.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 0.0 110.293 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.445 ' CD ' HG23 ' A' ' 11' ' ' ILE . 0.7 OUTLIER -59.58 -54.62 44.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.135 . . . . 0.0 109.27 -179.979 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -48.51 -55.96 9.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 110.32 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -63.54 -54.8 30.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.458 1.099 . . . . 0.0 110.314 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.507 ' CD ' ' O ' ' A' ' 14' ' ' GLU . 0.0 OUTLIER -78.5 -148.76 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.528 1.143 . . . . 0.0 109.268 -179.975 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 19' ' ' GLU . . . . . 0.409 ' O ' ' C ' ' A' ' 20' ' ' LYS . 5.8 mt-10 65.2 -70.2 0.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.572 1.17 . . . . 0.0 110.315 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.472 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.2 OUTLIER -39.63 -65.49 0.38 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.506 1.128 . . . . 0.0 109.287 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 67.1 mm-40 -69.48 -40.33 77.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.571 1.169 . . . . 0.0 110.25 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.58 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 5.6 mp0 -54.25 165.68 0.49 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.43 1.081 . . . . 0.0 110.244 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.58 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 75.64 -58.52 0.55 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.55 1.156 . . . . 0.0 109.277 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 1.409 ' CD ' ' HZ2' ' A' ' 27' ' ' LYS . 0.2 OUTLIER -83.22 7.49 16.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 110.32 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.5 m-80 -131.86 10.49 4.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.44 1.088 . . . . 0.0 109.326 179.893 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.454 ' O ' ' N ' ' A' ' 29' ' ' LEU . 0.5 OUTLIER -104.23 -36.72 7.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.322 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 1.409 ' HZ2' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -40.33 -40.12 1.1 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.292 179.971 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.664 HD22 ' H ' ' A' ' 28' ' ' LEU . 0.1 OUTLIER -57.28 -51.19 70.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.507 1.13 . . . . 0.0 109.303 -179.928 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.454 ' N ' ' O ' ' A' ' 26' ' ' ASN . 0.6 OUTLIER -73.76 -26.39 60.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.292 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.793 ' O ' HD12 ' A' ' 30' ' ' LEU . 0.0 OUTLIER -72.01 -36.91 69.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.577 1.173 . . . . 0.0 109.286 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 29.7 t0 -49.74 -51.53 38.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 109.366 179.94 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 83.9 mt -60.73 -70.67 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.562 1.164 . . . . 0.0 109.359 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . 0.444 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.11 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.3 mmm180 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 110.385 -0.228 . . . . 0.0 110.385 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.624 HG23 ' HD3' ' A' ' 15' ' ' LYS . 24.3 mt . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.608 ' N ' HG22 ' A' ' 11' ' ' ILE . 5.8 mt-10 29.19 -94.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.132 . . . . 0.0 110.331 -179.903 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.5 ' N ' ' O ' ' A' ' 11' ' ' ILE . 10.6 mm -38.48 -67.79 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 109.305 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . 0.5 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 0.5 OUTLIER -39.96 -44.63 1.74 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 110.254 179.957 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.624 ' HD3' HG23 ' A' ' 11' ' ' ILE . 4.0 mptt -68.5 -56.85 6.98 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.552 1.157 . . . . 0.0 109.274 -179.917 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -44.16 -55.91 4.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.274 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.15 -50.47 68.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 110.266 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.5 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 0.0 OUTLIER -76.55 -148.81 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.551 1.157 . . . . 0.0 109.312 179.965 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 20' ' ' LYS . 16.5 mt-10 66.07 -71.87 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 110.265 179.902 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 18' ' ' LYS . 1.9 mptt -40.44 -64.78 0.48 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.541 1.151 . . . . 0.0 109.3 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 19.2 mp0 -60.35 -45.76 92.32 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 0.0 110.37 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.46 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 4.9 mp0 -53.89 178.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 110.325 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.46 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 69.1 -68.59 0.18 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.528 1.143 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.35 -12.56 61.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.457 1.098 . . . . 0.0 110.314 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -122.04 23.32 10.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.474 1.109 . . . . 0.0 109.309 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 109.248 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.1 mtm180 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.29 -0.263 . . . . 0.0 110.29 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 109.304 -179.949 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.625 HG23 ' HD3' ' A' ' 15' ' ' LYS . 6.2 mt . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.606 ' N ' HG22 ' A' ' 11' ' ' ILE . 4.7 mt-10 29.4 -94.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 0.0 110.364 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.494 ' N ' ' O ' ' A' ' 11' ' ' ILE . 15.2 mm -38.36 -65.16 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.14 . . . . 0.0 109.345 179.927 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 12.9 mt-10 -42.93 -47.74 5.73 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 1.15 . . . . 0.0 110.257 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.625 ' HD3' HG23 ' A' ' 11' ' ' ILE . 8.9 mptt -64.31 -51.75 61.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.308 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -49.49 -66.5 0.39 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.142 . . . . 0.0 110.285 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -54.18 -56.77 15.05 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.502 1.126 . . . . 0.0 110.257 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.457 ' O ' ' N ' ' A' ' 20' ' ' LYS . 49.1 mttt -73.52 -147.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . 0.404 ' O ' ' C ' ' A' ' 20' ' ' LYS . 6.7 mt-10 64.7 -74.03 0.05 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.115 . . . . 0.0 110.292 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.457 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.8 OUTLIER -40.28 -65.99 0.35 Allowed 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.537 1.148 . . . . 0.0 109.279 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -58.77 -42.54 89.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 110.292 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.486 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 4.3 mp0 -50.38 172.77 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.424 1.078 . . . . 0.0 110.331 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.486 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 70.43 -62.62 0.43 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.559 1.162 . . . . 0.0 109.373 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -77.01 -8.15 56.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.548 1.155 . . . . 0.0 110.21 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -113.5 -12.31 12.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.569 1.168 . . . . 0.0 109.293 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.401 ' O ' ' C ' ' A' ' 9' ' ' LYS . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.347 -0.242 . . . . 0.0 110.347 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 8' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.579 HG22 ' N ' ' A' ' 12' ' ' GLU . 4.2 mt . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.579 ' N ' HG22 ' A' ' 11' ' ' ILE . 4.7 mt-10 29.12 -94.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.566 1.166 . . . . 0.0 110.259 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.499 ' N ' ' O ' ' A' ' 11' ' ' ILE . 3.3 mm -38.34 -65.24 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.456 1.097 . . . . 0.0 109.31 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 11.5 mt-10 -42.81 -47.85 5.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.138 . . . . 0.0 110.277 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.502 ' HD3' HG23 ' A' ' 11' ' ' ILE . 1.8 mptp? -64.37 -46.37 83.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 109.361 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -56.78 -55.93 28.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.564 1.165 . . . . 0.0 110.355 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -65.98 -53.34 40.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 110.288 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 20' ' ' LYS . 3.0 mtmt -74.98 -148.35 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 10.9 mt-10 64.73 -74.71 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.292 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.453 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.27 -60.92 0.98 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.493 1.121 . . . . 0.0 109.256 -180.0 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 3.1 mp0 -60.81 -42.8 98.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 110.264 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.488 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 1.0 OUTLIER -67.03 177.56 1.69 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 110.339 180.0 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.488 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 71.72 -61.07 0.5 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.472 1.108 . . . . 0.0 109.303 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -74.53 -8.97 58.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 110.296 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -118.71 14.47 13.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 0.0 109.33 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.54 1.15 . . . . 0.0 109.288 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.8 mtm180 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.305 -0.257 . . . . 0.0 110.305 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.313 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.622 HG23 ' HD3' ' A' ' 15' ' ' LYS . 3.3 mp . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.602 ' N ' HG22 ' A' ' 11' ' ' ILE . 4.8 mt-10 29.38 -94.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.492 1.12 . . . . 0.0 110.263 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.488 ' N ' ' O ' ' A' ' 11' ' ' ILE . 12.7 mm -38.37 -66.43 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.423 1.077 . . . . 0.0 109.299 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . 0.496 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 1.5 mt-10 -40.39 -46.22 2.34 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.476 1.11 . . . . 0.0 110.311 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.622 ' HD3' HG23 ' A' ' 11' ' ' ILE . 7.0 mptt -67.68 -55.05 14.75 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 109.255 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -44.47 -61.32 1.58 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.137 . . . . 0.0 110.312 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -61.2 -53.81 52.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 110.317 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.496 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 30.6 mmtt -71.31 -150.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 109.274 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . 0.4 ' CG ' ' HG3' ' A' ' 15' ' ' LYS . 9.8 mt-10 64.83 -74.14 0.05 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.535 1.147 . . . . 0.0 110.268 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 18' ' ' LYS . 1.4 mttm -40.28 -47.97 2.55 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.536 1.148 . . . . 0.0 109.262 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.8 mp0 -78.34 -41.23 34.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 110.287 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.68 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.6 OUTLIER -61.34 177.59 0.36 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.138 . . . . 0.0 110.284 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.68 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 83.74 -50.84 0.14 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.464 1.102 . . . . 0.0 109.268 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 5.0 tp10 -88.51 -19.55 26.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.281 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 30.4 p30 -108.03 21.46 17.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.247 -179.933 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.27 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.351 -0.24 . . . . 0.0 110.351 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 109.267 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.604 HG22 ' N ' ' A' ' 12' ' ' GLU . 21.3 mt . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.604 ' N ' HG22 ' A' ' 11' ' ' ILE . 9.0 mt-10 29.33 -95.08 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.555 1.159 . . . . 0.0 110.269 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.493 ' N ' ' O ' ' A' ' 11' ' ' ILE . 15.5 mm -38.2 -64.14 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 109.343 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . 0.497 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 38.1 mt-10 -43.19 -48.81 6.54 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.456 1.098 . . . . 0.0 110.305 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.26 -56.38 14.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.441 1.088 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . 0.691 HE21 ' N ' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -43.42 -59.02 2.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 110.324 179.958 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.691 ' N ' HE21 ' A' ' 16' ' ' GLN . 0.8 OUTLIER -65.38 -52.7 51.81 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.285 -179.98 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.497 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 15.3 mmtt -72.19 -152.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 0.0 109.331 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 13.0 mt-10 62.98 -77.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 110.315 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.456 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.35 -62.7 0.72 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.561 1.163 . . . . 0.0 109.289 179.977 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 93.5 mm-40 -57.2 -46.55 82.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.459 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.2 OUTLIER -56.08 -178.55 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.128 . . . . 0.0 110.343 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.459 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 69.04 -68.51 0.18 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.424 1.077 . . . . 0.0 109.32 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.437 ' N ' ' O ' ' A' ' 22' ' ' GLN . 0.3 OUTLIER -68.68 -12.75 61.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 0.0 110.335 -179.995 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -122.03 22.31 10.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.565 1.166 . . . . 0.0 109.311 -179.958 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.111 . . . . 0.0 109.257 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.1 mmm180 . . . . . 0 N--CA 1.452 -0.359 0 N-CA-C 110.321 -0.252 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 109.258 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.693 HG23 ' HD3' ' A' ' 15' ' ' LYS . 15.6 mt . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.254 -0.647 . . . . 0.0 109.254 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.597 ' N ' HG22 ' A' ' 11' ' ' ILE . 6.6 mt-10 29.41 -94.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.146 . . . . 0.0 110.278 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.496 ' N ' ' O ' ' A' ' 11' ' ' ILE . 17.7 mm -38.21 -63.81 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . 0.42 ' O ' ' CB ' ' A' ' 18' ' ' LYS . 0.5 OUTLIER -44.32 -49.5 9.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 0.0 110.259 -179.998 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.693 ' HD3' HG23 ' A' ' 11' ' ' ILE . 5.9 mptt -62.63 -57.94 9.28 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -42.51 -58.59 2.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 0.0 110.337 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -65.6 -52.82 49.15 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 110.319 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.459 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.3 OUTLIER -72.72 -152.79 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.285 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 19.1 mt-10 64.04 -75.65 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.596 1.185 . . . . 0.0 110.31 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.459 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.7 OUTLIER -40.27 -64.32 0.52 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 179.963 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.5 mp0 -58.84 -46.81 86.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 0.0 110.346 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.46 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.5 OUTLIER -54.31 178.94 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 110.207 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.46 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 69.43 -68.75 0.18 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.156 . . . . 0.0 109.295 -179.939 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.419 ' N ' ' O ' ' A' ' 22' ' ' GLN . 0.0 OUTLIER -67.16 -29.34 69.02 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.478 1.111 . . . . 0.0 110.315 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -90.19 -21.96 21.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.274 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.0 mmm180 . . . . . 0 N--CA 1.454 -0.25 0 N-CA-C 110.308 -0.256 . . . . 0.0 110.308 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.58 HG22 ' N ' ' A' ' 12' ' ' GLU . 3.4 mt . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.58 ' N ' HG22 ' A' ' 11' ' ' ILE . 7.5 mt-10 28.37 -94.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.333 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.492 ' N ' ' O ' ' A' ' 11' ' ' ILE . 13.1 mm -38.55 -65.06 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.456 1.097 . . . . 0.0 109.263 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . 0.501 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 10.7 mt-10 -43.18 -47.88 6.37 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 110.268 -179.93 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.452 ' HD3' HG23 ' A' ' 11' ' ' ILE . 1.9 mptp? -64.0 -57.28 10.17 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.562 1.164 . . . . 0.0 109.343 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -43.8 -60.26 1.88 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 110.287 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -62.77 -53.67 50.75 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 0.0 110.35 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.501 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 0.1 OUTLIER -71.61 -150.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.432 1.083 . . . . 0.0 109.28 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . 0.402 ' O ' ' C ' ' A' ' 20' ' ' LYS . 11.5 mt-10 64.65 -75.21 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 110.306 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.453 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -40.28 -59.63 1.25 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.569 1.168 . . . . 0.0 109.272 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 5.1 mt-30 -66.19 -43.43 86.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 110.239 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.455 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.0 OUTLIER -48.39 171.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.278 -179.934 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.455 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 68.86 -68.41 0.18 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.573 1.171 . . . . 0.0 109.292 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.432 ' N ' ' O ' ' A' ' 22' ' ' GLN . 0.0 OUTLIER -68.21 -8.52 39.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 110.311 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 -113.47 -12.51 12.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.359 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.376 179.897 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 1.2 mtp180 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.587 HG22 ' N ' ' A' ' 12' ' ' GLU . 2.9 mp . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.587 ' N ' HG22 ' A' ' 11' ' ' ILE . 4.8 mt-10 27.47 -94.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 110.313 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.496 ' N ' ' O ' ' A' ' 11' ' ' ILE . 19.6 mm -38.5 -63.35 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 179.929 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -43.95 -49.36 8.52 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.449 1.093 . . . . 0.0 110.247 -179.938 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 3.0 mptt -64.05 -60.72 2.89 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.127 . . . . 0.0 109.235 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -38.99 -52.46 1.8 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.415 1.072 . . . . 0.0 110.277 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.55 -51.52 23.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 110.276 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.456 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.5 OUTLIER -73.72 -152.93 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 109.293 -179.958 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 14.6 mt-10 61.5 -80.18 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.568 1.168 . . . . 0.0 110.29 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.456 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.52 -60.44 1.12 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.088 . . . . 0.0 109.253 -179.929 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 3.2 mp0 -63.86 -33.9 76.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.439 1.087 . . . . 0.0 110.285 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.474 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.3 OUTLIER -67.73 -176.06 0.61 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.441 1.088 . . . . 0.0 110.333 179.955 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.474 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 69.97 -63.08 0.41 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.532 1.145 . . . . 0.0 109.34 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.22 -25.36 65.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.33 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -93.67 -17.06 23.66 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.532 1.145 . . . . 0.0 109.307 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.427 ' NH1' ' OE2' ' A' ' 12' ' ' GLU . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.342 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.58 HG22 ' N ' ' A' ' 12' ' ' GLU . 3.6 mt . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.58 ' N ' HG22 ' A' ' 11' ' ' ILE . 3.4 mt-10 27.94 -94.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 110.301 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.486 ' N ' ' O ' ' A' ' 11' ' ' ILE . 3.3 mm -38.86 -64.12 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.13 . . . . 0.0 109.372 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . 0.493 ' O ' ' CB ' ' A' ' 18' ' ' LYS . 9.1 mt-10 -43.61 -48.16 7.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 110.3 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.98 -54.55 32.6 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.398 1.061 . . . . 0.0 109.265 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . 0.614 HE21 ' N ' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -46.07 -62.54 1.28 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 110.344 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.614 ' N ' HE21 ' A' ' 16' ' ' GLN . 1.3 tt0 -62.54 -53.25 57.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.348 179.905 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.493 ' CB ' ' O ' ' A' ' 14' ' ' GLU . 0.0 OUTLIER -73.39 -153.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.118 . . . . 0.0 109.299 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 6.3 mt-10 64.44 -75.0 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 0.0 110.305 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.4 OUTLIER -40.48 -60.29 1.15 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.581 1.176 . . . . 0.0 109.337 -179.988 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.8 mp0 -60.46 -46.41 90.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.44 1.088 . . . . 0.0 110.335 179.912 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.491 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 32.5 mm-40 -52.78 -175.53 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.504 1.128 . . . . 0.0 110.29 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.491 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 71.2 -61.87 0.47 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 109.324 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 5.4 tp10 -80.14 -22.17 42.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.143 . . . . 0.0 110.305 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -103.81 25.73 9.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.408 1.067 . . . . 0.0 109.317 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.427 ' HG3' ' N ' ' A' ' 9' ' ' LYS . 13.6 ptm180 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 110.358 -0.238 . . . . 0.0 110.358 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.427 ' N ' ' HG3' ' A' ' 8' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.537 1.148 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.561 HG22 ' N ' ' A' ' 12' ' ' GLU . 32.8 mt . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.561 ' N ' HG22 ' A' ' 11' ' ' ILE . 7.0 mt-10 28.93 -94.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 110.254 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.49 ' N ' ' O ' ' A' ' 11' ' ' ILE . 5.2 mm -38.22 -62.1 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.436 1.085 . . . . 0.0 109.304 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 18.4 mt-10 -44.89 -51.11 9.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 110.282 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.503 ' HD3' HG23 ' A' ' 11' ' ' ILE . 4.7 mptt -62.56 -58.84 6.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.421 1.076 . . . . 0.0 109.329 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -40.62 -56.95 1.99 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 110.31 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -64.12 -54.07 39.58 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 110.298 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.46 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.1 OUTLIER -68.54 -148.58 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.423 1.077 . . . . 0.0 109.292 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 17.0 mt-10 61.87 -79.08 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 110.261 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.46 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -40.04 -55.79 2.0 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 3.6 mp0 -62.02 -45.47 93.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 110.315 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.477 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 2.8 mp0 -67.37 -179.57 1.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 110.286 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.477 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 70.63 -60.88 0.49 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.393 -179.87 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 15.6 tp10 -72.54 -16.43 61.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.533 1.146 . . . . 0.0 110.296 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -119.89 23.84 10.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.28 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 -179.938 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.455 ' CA ' HD12 ' A' ' 11' ' ' ILE . 4.4 mtp180 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.312 -0.255 . . . . 0.0 110.312 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.42 ' O ' ' N ' ' A' ' 11' ' ' ILE . 2.6 tptm . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.125 . . . . 0.0 109.29 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.609 HG22 ' N ' ' A' ' 12' ' ' GLU . 2.8 mp . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.609 ' N ' HG22 ' A' ' 11' ' ' ILE . 4.2 mt-10 25.81 -94.39 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.497 1.123 . . . . 0.0 110.343 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.489 ' N ' ' O ' ' A' ' 11' ' ' ILE . 19.3 mm -38.94 -62.41 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.442 1.089 . . . . 0.0 109.273 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . 0.49 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 0.8 OUTLIER -44.14 -49.88 8.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 110.223 -179.933 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 8.7 tptt -63.39 -49.94 71.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.42 1.075 . . . . 0.0 109.259 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . 0.499 ' O ' ' CE ' ' A' ' 20' ' ' LYS . 0.0 OUTLIER -51.06 -58.87 4.96 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 110.235 -179.943 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.94 -52.95 53.55 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.48 1.113 . . . . 0.0 110.361 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.49 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 3.8 mmtt -69.17 -150.03 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.47 1.106 . . . . 0.0 109.286 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 7.8 mt-10 59.65 -83.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 110.28 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.499 ' CE ' ' O ' ' A' ' 16' ' ' GLN . 0.0 OUTLIER -40.29 -60.59 1.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.584 1.177 . . . . 0.0 109.293 -179.963 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.5 mp0 -65.68 -40.27 92.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 110.312 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.438 ' O ' ' N ' ' A' ' 24' ' ' GLU . 1.1 tp60 -51.13 -177.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.434 1.084 . . . . 0.0 110.312 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.411 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 66.83 -73.4 0.08 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.164 . . . . 0.0 109.265 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.438 ' N ' ' O ' ' A' ' 22' ' ' GLN . 0.0 OUTLIER -63.6 -20.52 65.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 110.295 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.2 m-20 -104.66 15.69 27.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.46 1.1 . . . . 0.0 109.341 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.132 . . . . 0.0 109.326 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.311 -0.255 . . . . 0.0 110.311 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.551 1.157 . . . . 0.0 109.294 -179.937 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.6 HG22 ' N ' ' A' ' 12' ' ' GLU . 20.9 mt . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.279 -0.637 . . . . 0.0 109.279 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.6 ' N ' HG22 ' A' ' 11' ' ' ILE . 4.6 mt-10 29.45 -94.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.557 1.161 . . . . 0.0 110.288 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.495 ' N ' ' O ' ' A' ' 11' ' ' ILE . 10.1 mm -38.59 -69.34 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . 0.466 ' O ' ' CB ' ' A' ' 18' ' ' LYS . 0.5 OUTLIER -38.88 -37.91 0.39 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.263 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.5 ' HE2' HG23 ' A' ' 11' ' ' ILE . 0.9 OUTLIER -75.75 -50.57 14.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.137 . . . . 0.0 109.253 -179.895 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . 0.44 ' CD ' ' N ' ' A' ' 17' ' ' GLU . 1.0 OUTLIER -49.9 -61.77 1.94 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 110.284 -179.966 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.44 ' N ' ' CD ' ' A' ' 16' ' ' GLN . 0.5 OUTLIER -59.86 -54.7 43.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.558 1.161 . . . . 0.0 110.344 179.922 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.466 ' CB ' ' O ' ' A' ' 14' ' ' GLU . 0.0 OUTLIER -71.81 -148.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.252 -179.946 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 9.4 mt-10 65.23 -74.13 0.06 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.475 1.11 . . . . 0.0 110.268 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.431 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.47 -62.19 0.81 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.261 -179.909 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -62.86 -44.24 96.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.501 1.125 . . . . 0.0 110.315 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.567 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.4 OUTLIER -60.48 171.67 1.04 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.126 . . . . 0.0 110.29 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.567 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 76.26 -67.19 0.23 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 2.4 tp10 -69.26 -10.25 56.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.582 1.176 . . . . 0.0 110.285 -179.948 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.3 m-80 -123.97 20.01 9.19 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.433 1.083 . . . . 0.0 109.252 179.933 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.464 1.102 . . . . 0.0 109.35 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.8 mmm180 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.525 1.14 . . . . 0.0 109.246 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.603 HG22 ' N ' ' A' ' 12' ' ' GLU . 24.8 mt . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.603 ' N ' HG22 ' A' ' 11' ' ' ILE . 15.4 mt-10 29.45 -94.94 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.501 1.126 . . . . 0.0 110.285 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.495 ' N ' ' O ' ' A' ' 11' ' ' ILE . 11.9 mm -38.42 -64.19 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.254 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . 0.414 ' O ' ' CB ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -43.74 -48.94 8.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 110.289 -179.953 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.9 mptt -63.36 -58.33 7.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.269 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . 0.619 HE21 ' N ' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -41.99 -57.99 2.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.593 1.183 . . . . 0.0 110.335 -179.984 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.619 ' N ' HE21 ' A' ' 16' ' ' GLN . 0.0 OUTLIER -66.21 -52.56 46.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.437 1.086 . . . . 0.0 110.368 179.954 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.458 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -73.6 -153.04 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 0.0 109.231 -179.99 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 11.0 mt-10 63.08 -77.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 110.298 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.458 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.31 -56.18 2.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 109.243 -179.97 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 40.9 mm-40 -60.92 -46.84 89.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 110.363 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.485 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 17.3 mm100 -59.0 179.64 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 110.285 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.485 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 70.47 -63.98 0.38 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 109.267 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.421 ' N ' ' O ' ' A' ' 22' ' ' GLN . 3.8 tp10 -72.54 -16.87 61.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.325 179.941 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 4.0 m-80 -119.17 25.6 10.04 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.471 1.107 . . . . 0.0 109.352 179.925 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.25 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.4 ' O ' ' C ' ' A' ' 9' ' ' LYS . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.304 -0.258 . . . . 0.0 110.304 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.4 ' C ' ' O ' ' A' ' 8' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.368 1.043 . . . . 0.0 109.258 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.578 HG22 ' N ' ' A' ' 12' ' ' GLU . 9.3 mt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.578 ' N ' HG22 ' A' ' 11' ' ' ILE . 5.7 mt-10 29.18 -94.75 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 110.338 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.502 ' N ' ' O ' ' A' ' 11' ' ' ILE . 8.7 mm -37.97 -62.38 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.24 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . 0.512 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 22.6 mt-10 -43.68 -51.39 7.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.575 1.172 . . . . 0.0 110.232 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 14.5 tptt -63.61 -59.18 4.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.347 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -38.8 -55.35 1.51 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 110.299 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.71 -49.5 38.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 110.27 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.516 ' O ' ' N ' ' A' ' 20' ' ' LYS . 5.8 mmtt -73.45 -158.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . 0.413 ' O ' ' C ' ' A' ' 20' ' ' LYS . 10.1 mt-10 64.78 -68.19 0.11 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.437 1.086 . . . . 0.0 110.294 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.516 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -38.84 -64.4 0.45 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 109.334 179.958 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 8.2 mm-40 -65.78 -37.22 85.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.423 1.077 . . . . 0.0 110.253 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.509 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 1.8 tp-100 -47.55 174.55 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 0.0 110.275 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.509 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 71.79 -64.34 0.39 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.315 -179.927 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 5.8 tp10 -76.7 -6.25 51.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.147 . . . . 0.0 110.295 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -112.88 -13.44 13.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.323 179.947 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . 0.428 ' ND2' ' OE1' ' A' ' 22' ' ' GLN . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.557 1.161 . . . . 0.0 109.243 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 9' ' ' LYS . 4.4 mtp180 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.349 -0.241 . . . . 0.0 110.349 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 8' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.591 1.182 . . . . 0.0 109.318 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.585 HG22 ' N ' ' A' ' 12' ' ' GLU . 2.4 mt . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.585 ' N ' HG22 ' A' ' 11' ' ' ILE . 14.1 mt-10 28.79 -94.74 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 110.294 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.5 ' N ' ' O ' ' A' ' 11' ' ' ILE . 12.9 mm -38.15 -63.56 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.438 1.087 . . . . 0.0 109.287 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -44.71 -49.97 10.22 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.444 ' HD3' HG23 ' A' ' 11' ' ' ILE . 1.6 mptp? -62.44 -61.36 2.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 109.314 179.923 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -38.95 -53.89 1.71 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 0.0 110.256 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -69.59 -52.07 29.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.303 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.461 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.1 OUTLIER -71.97 -152.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 0.0 109.314 179.983 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 21.9 mt-10 63.0 -77.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 110.32 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.461 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.5 OUTLIER -40.22 -53.08 2.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.297 179.971 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 9.7 mp0 -78.73 -35.84 44.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.153 . . . . 0.0 110.316 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.484 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.0 OUTLIER -66.78 174.67 2.8 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 110.341 179.949 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.484 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 70.33 -62.68 0.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 0.0 109.306 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -71.69 -7.0 45.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 0.0 110.251 -179.961 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.5 m-80 -112.78 -13.87 13.16 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.543 1.152 . . . . 0.0 109.248 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.419 ' HG3' ' N ' ' A' ' 9' ' ' LYS . 15.3 ptm180 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.263 -0.273 . . . . 0.0 110.263 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.419 ' N ' ' HG3' ' A' ' 8' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.414 1.071 . . . . 0.0 109.295 -179.917 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.596 HG22 ' N ' ' A' ' 12' ' ' GLU . 3.4 mp . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.346 -0.612 . . . . 0.0 109.346 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.596 ' N ' HG22 ' A' ' 11' ' ' ILE . 2.9 mt-10 25.9 -95.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.57 1.169 . . . . 0.0 110.324 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.474 ' N ' ' O ' ' A' ' 11' ' ' ILE . 21.7 mm -38.9 -62.06 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.148 . . . . 0.0 109.296 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . 0.505 ' O ' ' CD ' ' A' ' 18' ' ' LYS . 5.5 mt-10 -46.46 -50.73 16.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 110.333 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.592 ' HD3' HG23 ' A' ' 11' ' ' ILE . 6.8 mptt -60.49 -49.06 79.08 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.5 1.125 . . . . 0.0 109.319 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -54.7 -53.27 57.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 110.261 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -65.15 -54.8 24.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.157 . . . . 0.0 110.303 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.505 ' CD ' ' O ' ' A' ' 14' ' ' GLU . 0.8 OUTLIER -77.1 -146.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.436 1.085 . . . . 0.0 109.282 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 20' ' ' LYS . 8.8 mt-10 64.67 -72.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.284 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.479 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -39.83 -66.59 0.29 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.533 1.146 . . . . 0.0 109.379 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 7.6 mm-40 -60.5 -45.1 95.04 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.47 1.106 . . . . 0.0 110.336 179.934 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.586 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 66.8 mm-40 -45.95 170.68 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.542 1.151 . . . . 0.0 110.278 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.586 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 76.05 -69.41 0.17 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.439 1.087 . . . . 0.0 109.317 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -76.04 -3.44 35.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 110.3 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 -118.28 -4.95 10.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 109.266 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . 0.415 ' ND2' ' OE1' ' A' ' 22' ' ' GLN . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.11 . . . . 0.0 109.331 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.7 mtp180 . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.251 -0.277 . . . . 0.0 110.251 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.667 HG23 ' HD3' ' A' ' 15' ' ' LYS . 2.8 mt . . . . . 0 N--CA 1.454 -0.257 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.595 ' N ' HG22 ' A' ' 11' ' ' ILE . 24.1 mt-10 29.22 -95.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 110.283 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.495 ' N ' ' O ' ' A' ' 11' ' ' ILE . 9.0 mm -38.39 -66.46 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.544 1.153 . . . . 0.0 109.339 179.945 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . 0.495 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -41.96 -46.28 4.05 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.564 1.165 . . . . 0.0 110.295 179.962 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.667 ' HD3' HG23 ' A' ' 11' ' ' ILE . 1.9 mptp? -65.73 -58.11 6.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.222 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.9 mp0 -43.04 -58.56 2.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 0.0 110.307 -179.925 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -63.9 -53.68 46.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 110.263 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.495 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 3.1 mmmt -72.48 -150.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 0.0 109.285 -179.922 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 12.3 mt-10 65.08 -73.39 0.06 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.427 1.079 . . . . 0.0 110.312 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.46 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -40.09 -64.86 0.46 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.435 1.084 . . . . 0.0 109.348 179.95 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . 0.444 ' NE2' ' HA ' ' A' ' 21' ' ' GLN . 3.2 mm-40 -55.78 -48.51 75.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 110.296 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.659 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 61.8 mm-40 -49.39 178.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 0.0 110.29 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.659 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 81.48 -53.74 0.28 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.13 . . . . 0.0 109.277 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 10.5 mm-40 -91.71 -12.19 34.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 110.316 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -110.67 11.94 22.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 109.309 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . 0.439 ' ND2' ' OE1' ' A' ' 22' ' ' GLN . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.273 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.414 ' HG3' ' N ' ' A' ' 9' ' ' LYS . 1.3 ptm180 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.244 -0.28 . . . . 0.0 110.244 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.414 ' N ' ' HG3' ' A' ' 8' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.572 1.17 . . . . 0.0 109.296 -179.932 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.674 HG23 ' HD3' ' A' ' 15' ' ' LYS . 2.5 mp . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.616 ' N ' HG22 ' A' ' 11' ' ' ILE . 4.3 mt-10 28.84 -94.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.306 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.498 ' N ' ' O ' ' A' ' 11' ' ' ILE . 11.3 mm -38.7 -67.19 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.412 1.07 . . . . 0.0 109.302 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . 0.491 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 2.5 mt-10 -39.73 -44.29 1.53 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.394 1.059 . . . . 0.0 110.235 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.674 ' HD3' HG23 ' A' ' 11' ' ' ILE . 1.6 mptp? -69.6 -55.1 11.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 0.0 109.344 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -45.32 -56.75 4.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.114 . . . . 0.0 110.326 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.16 -51.82 62.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 0.0 110.287 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.491 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 3.0 mmtt -74.66 -149.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.112 . . . . 0.0 109.301 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . 0.43 ' CG ' ' HG3' ' A' ' 15' ' ' LYS . 11.9 mt-10 65.45 -73.53 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.28 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 18' ' ' LYS . 13.1 mtmt -40.24 -52.42 2.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 109.306 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . 0.406 ' NE2' ' HA ' ' A' ' 21' ' ' GLN . 11.4 mm100 -75.03 -37.87 61.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.436 1.085 . . . . 0.0 110.283 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.495 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.2 OUTLIER -56.63 172.98 0.21 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 110.351 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.495 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 71.19 -67.93 0.24 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.437 1.086 . . . . 0.0 109.295 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.484 ' CD ' ' O ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -69.83 -7.51 40.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 110.267 -179.946 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.3 m-20 -109.34 -12.16 14.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.602 1.189 . . . . 0.0 109.257 -179.948 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 109.266 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 5.1 mmm180 . . . . . 0 N--CA 1.454 -0.23 0 N-CA-C 110.296 -0.261 . . . . 0.0 110.296 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.606 HG22 ' N ' ' A' ' 12' ' ' GLU . 9.2 mt . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.353 -0.61 . . . . 0.0 109.353 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.606 ' N ' HG22 ' A' ' 11' ' ' ILE . 5.8 mt-10 29.33 -94.77 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 110.266 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.497 ' N ' ' O ' ' A' ' 11' ' ' ILE . 18.2 mm -38.11 -62.43 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -42.95 -51.01 5.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 110.314 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.511 ' HD3' HG23 ' A' ' 11' ' ' ILE . 0.1 OUTLIER -60.88 -59.4 5.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.262 -179.997 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -42.24 -58.14 2.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 110.275 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -63.09 -54.28 40.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 110.285 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.461 ' O ' ' N ' ' A' ' 20' ' ' LYS . 1.4 tttt -71.83 -149.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.113 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . 0.401 ' O ' ' C ' ' A' ' 20' ' ' LYS . 22.3 mt-10 64.91 -73.43 0.06 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.443 1.09 . . . . 0.0 110.286 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.461 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -39.87 -62.1 0.76 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.488 1.117 . . . . 0.0 109.373 179.929 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 50.9 mm-40 -64.38 -36.6 84.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.306 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.478 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.8 OUTLIER -57.06 174.66 0.16 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 110.345 179.965 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.478 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 70.43 -64.37 0.37 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 109.288 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -75.02 -2.09 25.74 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.594 1.184 . . . . 0.0 110.345 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 -114.88 -10.0 12.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.582 1.176 . . . . 0.0 109.251 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.2 mmm180 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.286 -0.264 . . . . 0.0 110.286 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.102 . . . . 0.0 109.272 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.603 HG22 ' N ' ' A' ' 12' ' ' GLU . 10.7 mt . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.603 ' N ' HG22 ' A' ' 11' ' ' ILE . 11.6 mt-10 29.54 -94.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.322 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.489 ' N ' ' O ' ' A' ' 11' ' ' ILE . 1.9 mt -37.75 -63.22 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.426 1.079 . . . . 0.0 109.266 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . 0.507 ' O ' ' CD ' ' A' ' 18' ' ' LYS . 8.4 mt-10 -46.37 -50.74 16.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 0.0 110.293 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.445 ' CD ' HG23 ' A' ' 11' ' ' ILE . 0.7 OUTLIER -59.58 -54.62 44.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.135 . . . . 0.0 109.27 -179.979 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . 0.517 HE21 ' N ' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -48.51 -55.96 9.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 110.32 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.517 ' N ' HE21 ' A' ' 16' ' ' GLN . 0.9 OUTLIER -63.54 -54.8 30.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.458 1.099 . . . . 0.0 110.314 -179.983 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.507 ' CD ' ' O ' ' A' ' 14' ' ' GLU . 0.0 OUTLIER -78.5 -148.76 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.528 1.143 . . . . 0.0 109.268 -179.975 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . 0.409 ' O ' ' C ' ' A' ' 20' ' ' LYS . 5.8 mt-10 65.2 -70.2 0.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.572 1.17 . . . . 0.0 110.315 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.472 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.2 OUTLIER -39.63 -65.49 0.38 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.506 1.128 . . . . 0.0 109.287 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 67.1 mm-40 -69.48 -40.33 77.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.571 1.169 . . . . 0.0 110.25 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.58 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 5.6 mp0 -54.25 165.68 0.49 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.43 1.081 . . . . 0.0 110.244 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.58 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 75.64 -58.52 0.55 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.55 1.156 . . . . 0.0 109.277 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -83.22 7.49 16.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 110.32 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.5 m-80 -131.86 10.49 4.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.44 1.088 . . . . 0.0 109.326 179.893 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.322 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.255 -0.646 . . . . 0.0 109.255 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.471 HD12 ' O ' ' A' ' 2' ' ' LEU . 2.0 pp -175.99 37.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.155 . . . . 0.0 109.286 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.766 ' HA ' HD22 ' A' ' 6' ' ' 2ML . 0.5 OUTLIER -176.12 -43.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.932 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.46 ' C ' ' HG3' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . 0.677 ' O ' HB23 ' A' ' 6' ' ' 2ML . 37.7 t-80 -56.65 -23.12 39.21 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.582 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' 2ML . . . . . 0.766 HD22 ' HA ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.697 HD12 HD11 ' A' ' 11' ' ' ILE . 0.8 OUTLIER -163.62 46.77 0.12 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 109.299 -179.939 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.46 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 2.3 mmm180 -103.43 -38.25 7.27 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.578 1.173 . . . . 0.0 110.385 179.927 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.426 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -74.3 -35.5 63.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' NLE . . . . . 0.426 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.697 HD11 HD12 ' A' ' 7' ' ' LEU . 24.3 mt -63.91 -114.1 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 109.261 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.608 ' N ' HG22 ' A' ' 11' ' ' ILE . 5.8 mt-10 29.19 -94.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.132 . . . . 0.0 110.331 -179.903 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.5 ' N ' ' O ' ' A' ' 11' ' ' ILE . 10.6 mm -38.48 -67.79 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 109.305 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.5 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 0.5 OUTLIER -39.96 -44.63 1.74 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 110.254 179.957 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.624 ' HD3' HG23 ' A' ' 11' ' ' ILE . 4.0 mptt -68.5 -56.85 6.98 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.552 1.157 . . . . 0.0 109.274 -179.917 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -44.16 -55.91 4.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.274 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.15 -50.47 68.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 110.266 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.5 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 0.0 OUTLIER -76.55 -148.81 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.551 1.157 . . . . 0.0 109.312 179.965 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 20' ' ' LYS . 16.5 mt-10 66.07 -71.87 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 110.265 179.902 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 18' ' ' LYS . 1.9 mptt -40.44 -64.78 0.48 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.541 1.151 . . . . 0.0 109.3 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 19.2 mp0 -60.35 -45.76 92.32 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 0.0 110.37 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.46 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 4.9 mp0 -53.89 178.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 110.325 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.46 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 69.1 -68.59 0.18 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.528 1.143 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 1.398 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -68.35 -12.56 61.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.457 1.098 . . . . 0.0 110.314 179.961 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . 0.458 ' HA ' ' CD1' ' A' ' 28' ' ' LEU . 3.4 m-80 -122.04 23.32 10.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.474 1.109 . . . . 0.0 109.309 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.457 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.5 OUTLIER -117.2 -40.83 3.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 109.248 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 1.398 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -49.53 -24.32 2.04 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.513 1.133 . . . . 0.0 109.314 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.458 ' CD1' ' HA ' ' A' ' 25' ' ' ASN . 4.3 mp -69.34 -37.81 77.84 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.457 HD23 ' HA ' ' A' ' 26' ' ' ASN . 0.6 OUTLIER -76.67 -30.67 56.88 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.496 1.123 . . . . 0.0 109.286 -179.967 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -65.01 -23.94 67.36 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 109.356 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 35.1 t70 -62.88 -68.02 0.37 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.555 1.159 . . . . 0.0 109.266 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.509 HD13 ' HA ' ' A' ' 33' ' ' ILE . 8.2 mm -56.58 -74.64 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.563 1.164 . . . . 0.0 109.366 179.925 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . 0.492 ' N ' HG22 ' A' ' 33' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.2 pp -177.14 44.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.293 179.931 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.722 ' O ' HD13 ' A' ' 6' ' ' 2ML . 0.2 OUTLIER 178.32 -39.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.962 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.469 ' C ' ' HG3' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -48.01 -26.34 1.75 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.536 1.147 . . . . 0.0 109.605 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' 2ML . . . . . 0.722 HD13 ' O ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.687 ' O ' HD12 ' A' ' 11' ' ' ILE . 0.9 OUTLIER -162.39 60.73 0.22 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.48 1.113 . . . . 0.0 109.347 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.469 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 3.1 mtm180 -108.99 -36.31 6.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.557 1.161 . . . . 0.0 110.29 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.424 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -75.82 -35.75 59.91 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 109.304 -179.949 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' NLE . . . . . 0.424 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.687 HD12 ' O ' ' A' ' 7' ' ' LEU . 6.2 mt -64.3 -114.81 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.606 ' N ' HG22 ' A' ' 11' ' ' ILE . 4.7 mt-10 29.4 -94.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 0.0 110.364 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.494 ' N ' ' O ' ' A' ' 11' ' ' ILE . 15.2 mm -38.36 -65.16 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.14 . . . . 0.0 109.345 179.927 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 12.9 mt-10 -42.93 -47.74 5.73 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 1.15 . . . . 0.0 110.257 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.625 ' HD3' HG23 ' A' ' 11' ' ' ILE . 8.9 mptt -64.31 -51.75 61.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.308 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -49.49 -66.5 0.39 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.142 . . . . 0.0 110.285 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -54.18 -56.77 15.05 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.502 1.126 . . . . 0.0 110.257 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.457 ' O ' ' N ' ' A' ' 20' ' ' LYS . 49.1 mttt -73.52 -147.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . 0.404 ' O ' ' C ' ' A' ' 20' ' ' LYS . 6.7 mt-10 64.7 -74.03 0.05 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.115 . . . . 0.0 110.292 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.457 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.8 OUTLIER -40.28 -65.99 0.35 Allowed 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.537 1.148 . . . . 0.0 109.279 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -58.77 -42.54 89.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 110.292 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.486 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 4.3 mp0 -50.38 172.77 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.424 1.078 . . . . 0.0 110.331 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.486 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 70.43 -62.62 0.43 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.559 1.162 . . . . 0.0 109.373 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 1.381 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -77.01 -8.15 56.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.548 1.155 . . . . 0.0 110.21 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . 0.442 ' HA ' ' CD1' ' A' ' 28' ' ' LEU . 1.6 m-80 -113.5 -12.31 12.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -75.95 -48.96 19.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.569 1.168 . . . . 0.0 109.293 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 1.381 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -54.65 -20.24 7.75 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.482 1.114 . . . . 0.0 109.272 179.975 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.442 ' CD1' ' HA ' ' A' ' 25' ' ' ASN . 15.1 mt -75.47 -22.04 57.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 109.309 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 16.3 mt -89.19 -47.59 7.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 0.0 109.301 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.689 ' HA ' HG22 ' A' ' 33' ' ' ILE . 0.0 OUTLIER -55.52 -19.95 11.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 109.367 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . 0.444 ' O ' HB23 ' A' ' 32' ' ' 2ML . 40.3 t0 -66.53 -55.21 16.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.305 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.444 HB23 ' O ' ' A' ' 31' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.689 HG22 ' HA ' ' A' ' 30' ' ' LEU . 2.0 tp -58.74 -29.54 40.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . 0.43 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.453 1.096 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.2 pp -177.31 39.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 0.0 109.362 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.43 ' O ' HD13 ' A' ' 6' ' ' 2ML . 6.1 t -176.71 -39.19 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.131 . . . . 0.0 109.958 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.47 ' C ' ' HG3' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . 0.413 ' N ' ' HG3' ' A' ' 8' ' ' ARG . 9.1 m170 -49.08 -29.51 5.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.59 1.181 . . . . 0.0 109.67 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' 2ML . . . . . 0.579 HD22 ' CB2' ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.623 ' O ' HD12 ' A' ' 11' ' ' ILE . 0.3 OUTLIER -167.04 52.01 0.07 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.524 1.14 . . . . 0.0 109.277 -179.971 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.47 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 0.9 OUTLIER -87.83 -65.71 0.99 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 110.347 179.942 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 8' ' ' ARG . 0.0 OUTLIER -40.5 -47.79 2.7 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.98 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.623 HD12 ' O ' ' A' ' 7' ' ' LEU . 4.2 mt -66.78 -116.8 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.478 1.111 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.579 ' N ' HG22 ' A' ' 11' ' ' ILE . 4.7 mt-10 29.12 -94.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.566 1.166 . . . . 0.0 110.259 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.499 ' N ' ' O ' ' A' ' 11' ' ' ILE . 3.3 mm -38.34 -65.24 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.456 1.097 . . . . 0.0 109.31 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 11.5 mt-10 -42.81 -47.85 5.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.138 . . . . 0.0 110.277 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.502 ' HD3' HG23 ' A' ' 11' ' ' ILE . 1.8 mptp? -64.37 -46.37 83.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 109.361 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -56.78 -55.93 28.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.564 1.165 . . . . 0.0 110.355 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -65.98 -53.34 40.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 110.288 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 20' ' ' LYS . 3.0 mtmt -74.98 -148.35 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 10.9 mt-10 64.73 -74.71 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.292 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.453 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.27 -60.92 0.98 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.493 1.121 . . . . 0.0 109.256 -180.0 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 3.1 mp0 -60.81 -42.8 98.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 110.264 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.488 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 1.0 OUTLIER -67.03 177.56 1.69 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 110.339 180.0 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.488 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 71.72 -61.07 0.5 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.472 1.108 . . . . 0.0 109.303 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 1.386 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.1 OUTLIER -74.53 -8.97 58.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 110.296 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -118.71 14.47 13.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 0.0 109.33 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -103.98 -43.58 5.25 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.54 1.15 . . . . 0.0 109.288 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 1.386 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -54.62 -21.72 11.34 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 -179.992 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 12.1 mt -72.78 -22.37 60.85 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.161 . . . . 0.0 109.341 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 14.6 mt -84.86 -45.95 11.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.257 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.73 ' HA ' HG22 ' A' ' 33' ' ' ILE . 0.0 OUTLIER -57.16 -18.47 15.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.145 . . . . 0.0 109.337 179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -67.22 -58.35 5.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.33 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.73 HG22 ' HA ' ' A' ' 30' ' ' LEU . 1.4 tp -59.78 -33.62 52.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.288 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . 0.444 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.526 0 O-C-N 124.53 1.144 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.597 HD12 ' O ' ' A' ' 2' ' ' LEU . 1.8 pp -175.52 57.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.306 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 m 171.86 -35.27 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 109.977 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.448 ' C ' ' HG3' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . 0.651 ' O ' HB23 ' A' ' 6' ' ' 2ML . 0.9 OUTLIER -54.36 -28.18 41.35 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.53 1.144 . . . . 0.0 109.571 179.98 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' 2ML . . . . . 0.659 HD22 HB22 ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.498 ' O ' ' CD1' ' A' ' 11' ' ' ILE . 11.0 mt -140.86 43.22 1.83 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.552 1.157 . . . . 0.0 109.29 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.448 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 4.8 mtm180 -126.66 -42.92 1.75 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 110.305 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.42 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -72.33 -35.11 68.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.313 -179.97 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' NLE . . . . . 0.42 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.622 HG23 ' HD3' ' A' ' 15' ' ' LYS . 3.3 mp -64.12 -114.34 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.602 ' N ' HG22 ' A' ' 11' ' ' ILE . 4.8 mt-10 29.38 -94.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.492 1.12 . . . . 0.0 110.263 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.488 ' N ' ' O ' ' A' ' 11' ' ' ILE . 12.7 mm -38.37 -66.43 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.423 1.077 . . . . 0.0 109.299 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.496 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 1.5 mt-10 -40.39 -46.22 2.34 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.476 1.11 . . . . 0.0 110.311 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.622 ' HD3' HG23 ' A' ' 11' ' ' ILE . 7.0 mptt -67.68 -55.05 14.75 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 109.255 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -44.47 -61.32 1.58 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.137 . . . . 0.0 110.312 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -61.2 -53.81 52.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 110.317 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.496 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 30.6 mmtt -71.31 -150.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 109.274 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . 0.4 ' CG ' ' HG3' ' A' ' 15' ' ' LYS . 9.8 mt-10 64.83 -74.14 0.05 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.535 1.147 . . . . 0.0 110.268 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 18' ' ' LYS . 1.4 mttm -40.28 -47.97 2.55 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.536 1.148 . . . . 0.0 109.262 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.8 mp0 -78.34 -41.23 34.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 110.287 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.68 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.6 OUTLIER -61.34 177.59 0.36 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.138 . . . . 0.0 110.284 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.68 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 83.74 -50.84 0.14 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.464 1.102 . . . . 0.0 109.268 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 1.382 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 5.0 tp10 -88.51 -19.55 26.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.281 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 30.4 p30 -108.03 21.46 17.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.247 -179.933 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -115.41 -46.31 2.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.27 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 1.382 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -56.8 -25.11 54.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 179.973 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.756 HD23 ' HG2' ' A' ' 27' ' ' LYS . 5.5 mt -71.08 -26.32 63.0 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.485 1.116 . . . . 0.0 109.355 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -87.79 -36.22 17.4 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.475 1.109 . . . . 0.0 109.328 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.41 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.1 OUTLIER -68.87 -29.8 68.17 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 0.0 109.327 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . 0.465 ' O ' HB23 ' A' ' 32' ' ' 2ML . 26.2 t0 -52.89 -65.01 0.63 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.274 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.465 HB23 ' O ' ' A' ' 31' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.514 HG22 ' N ' ' A' ' 34' ' ' NH2 . 10.6 mm -49.32 -77.07 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.13 . . . . 0.0 109.236 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . 0.514 ' N ' HG22 ' A' ' 33' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.375 1.047 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.539 ' O ' HD12 ' A' ' 2' ' ' LEU . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.284 -0.635 . . . . 0.0 109.284 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.539 HD12 ' O ' ' A' ' 1' ' ' ASP . 0.2 OUTLIER 82.65 41.21 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.554 1.158 . . . . 0.0 109.273 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.778 ' CA ' HD22 ' A' ' 6' ' ' 2ML . 0.5 OUTLIER 159.4 -26.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.005 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.497 ' O ' ' CG ' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . 0.453 ' O ' HB23 ' A' ' 6' ' ' 2ML . 31.1 t60 -68.77 -29.28 67.63 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.439 1.087 . . . . 0.0 109.602 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' 2ML . . . . . 0.786 ' HG ' HD23 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.786 HD23 ' HG ' ' A' ' 6' ' ' 2ML . 0.4 OUTLIER -165.04 49.8 0.1 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 109.334 -179.959 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.497 ' CG ' ' O ' ' A' ' 4' ' ' DPN . 0.1 OUTLIER -84.68 -39.26 18.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 0.0 110.351 -180.0 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.432 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -73.39 -35.24 65.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 109.267 179.961 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' NLE . . . . . 0.432 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.604 HG22 ' N ' ' A' ' 12' ' ' GLU . 21.3 mt -64.5 -114.68 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.604 ' N ' HG22 ' A' ' 11' ' ' ILE . 9.0 mt-10 29.33 -95.08 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.555 1.159 . . . . 0.0 110.269 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.493 ' N ' ' O ' ' A' ' 11' ' ' ILE . 15.5 mm -38.2 -64.14 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 109.343 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.497 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 38.1 mt-10 -43.19 -48.81 6.54 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.456 1.098 . . . . 0.0 110.305 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.26 -56.38 14.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.441 1.088 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . 0.691 HE21 ' N ' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -43.42 -59.02 2.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 110.324 179.958 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.691 ' N ' HE21 ' A' ' 16' ' ' GLN . 0.8 OUTLIER -65.38 -52.7 51.81 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.285 -179.98 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.497 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 15.3 mmtt -72.19 -152.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 0.0 109.331 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 13.0 mt-10 62.98 -77.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 110.315 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.456 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.35 -62.7 0.72 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.561 1.163 . . . . 0.0 109.289 179.977 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 93.5 mm-40 -57.2 -46.55 82.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.459 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.2 OUTLIER -56.08 -178.55 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.128 . . . . 0.0 110.343 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.459 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 69.04 -68.51 0.18 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.424 1.077 . . . . 0.0 109.32 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 1.391 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.3 OUTLIER -68.68 -12.75 61.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 0.0 110.335 -179.995 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . 0.464 ' HA ' ' CD1' ' A' ' 28' ' ' LEU . 3.4 m-80 -122.03 22.31 10.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.565 1.166 . . . . 0.0 109.311 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.64 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.5 OUTLIER -116.36 -40.5 3.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.111 . . . . 0.0 109.257 -179.977 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 1.391 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -49.41 -25.54 2.62 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.575 1.172 . . . . 0.0 109.298 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.493 ' H ' HD12 ' A' ' 28' ' ' LEU . 4.2 mp -69.29 -37.95 78.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 109.341 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.747 ' HA ' HD13 ' A' ' 32' ' ' 2ML . 0.4 OUTLIER -77.36 -30.18 53.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 109.284 179.931 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.436 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.0 OUTLIER -68.65 -37.23 79.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.32 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 24.4 t0 -49.36 -50.21 41.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 109.284 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.747 HD13 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.716 HD12 ' O ' ' A' ' 29' ' ' LEU . 3.4 mt -59.29 -79.78 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.432 1.083 . . . . 0.0 109.329 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . 0.436 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.421 1.076 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.469 ' HB3' HD23 ' A' ' 2' ' ' LEU . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.232 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.506 ' O ' ' CB ' ' A' ' 3' ' ' SER . 0.9 OUTLIER -175.43 78.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 0.0 109.314 179.991 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.506 ' CB ' ' O ' ' A' ' 2' ' ' LEU . 2.4 p 85.21 -10.17 0.8 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.417 1.073 . . . . 0.0 110.027 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.5 ' O ' ' CG ' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . 0.713 ' O ' HB23 ' A' ' 6' ' ' 2ML . 5.5 t60 -76.5 -37.11 57.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 109.613 179.917 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' 2ML . . . . . 0.961 ' O ' HD13 ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 61.3 mt -126.7 7.97 6.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 109.261 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.5 ' CG ' ' O ' ' A' ' 4' ' ' DPN . 3.1 mmm180 -96.38 -25.2 15.81 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.473 1.108 . . . . 0.0 110.321 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.423 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -79.17 -36.13 40.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 109.258 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' NLE . . . . . 0.423 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.693 HG23 ' HD3' ' A' ' 15' ' ' LYS . 15.6 mt -64.74 -114.75 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 0.0 109.254 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.597 ' N ' HG22 ' A' ' 11' ' ' ILE . 6.6 mt-10 29.41 -94.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.146 . . . . 0.0 110.278 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.496 ' N ' ' O ' ' A' ' 11' ' ' ILE . 17.7 mm -38.21 -63.81 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.42 ' O ' ' CB ' ' A' ' 18' ' ' LYS . 0.5 OUTLIER -44.32 -49.5 9.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 0.0 110.259 -179.998 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.693 ' HD3' HG23 ' A' ' 11' ' ' ILE . 5.9 mptt -62.63 -57.94 9.28 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -42.51 -58.59 2.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 0.0 110.337 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -65.6 -52.82 49.15 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 110.319 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.459 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.3 OUTLIER -72.72 -152.79 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.285 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 19.1 mt-10 64.04 -75.65 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.596 1.185 . . . . 0.0 110.31 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.459 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.7 OUTLIER -40.27 -64.32 0.52 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 179.963 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.5 mp0 -58.84 -46.81 86.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 0.0 110.346 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.46 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.5 OUTLIER -54.31 178.94 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 110.207 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.46 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 69.43 -68.75 0.18 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.156 . . . . 0.0 109.295 -179.939 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 1.396 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -67.16 -29.34 69.02 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.478 1.111 . . . . 0.0 110.315 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -90.19 -21.96 21.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.274 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.411 ' O ' ' N ' ' A' ' 29' ' ' LEU . 0.6 OUTLIER -56.65 -47.28 80.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -179.969 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 1.396 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 2.7 mptt -44.71 -55.42 5.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.274 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.622 ' N ' HD23 ' A' ' 28' ' ' LEU . 2.6 mt -43.84 -36.4 2.32 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 0.0 109.332 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.411 ' N ' ' O ' ' A' ' 26' ' ' ASN . 10.8 mt -80.95 -42.27 21.57 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.474 1.109 . . . . 0.0 109.302 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.416 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.1 OUTLIER -60.37 -22.26 63.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 179.995 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 19.6 t70 -62.34 -70.2 0.21 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 109.337 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.416 HD13 ' HA ' ' A' ' 33' ' ' ILE . 34.3 mm -60.4 -71.71 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.403 1.064 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . 0.416 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.237 -0.653 . . . . 0.0 109.237 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.2 pp -176.85 45.97 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.126 . . . . 0.0 109.305 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.65 ' HA ' HD22 ' A' ' 6' ' ' 2ML . 0.4 OUTLIER 179.86 -38.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 110.011 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.525 ' HB2' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . 0.701 ' O ' HB23 ' A' ' 6' ' ' 2ML . 7.7 p-80 -77.49 -37.53 51.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.571 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' 2ML . . . . . 0.885 ' O ' HD13 ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.634 ' O ' HD12 ' A' ' 11' ' ' ILE . 14.0 mt -125.84 3.25 7.4 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.562 1.164 . . . . 0.0 109.308 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.488 ' CG ' ' O ' ' A' ' 4' ' ' DPN . 2.0 mmm180 -90.4 -62.86 1.37 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.588 1.18 . . . . 0.0 110.308 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.5 -45.9 2.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.634 HD12 ' O ' ' A' ' 7' ' ' LEU . 3.4 mt -65.54 -115.51 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.28 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.58 ' N ' HG22 ' A' ' 11' ' ' ILE . 7.5 mt-10 28.37 -94.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.333 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.492 ' N ' ' O ' ' A' ' 11' ' ' ILE . 13.1 mm -38.55 -65.06 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.456 1.097 . . . . 0.0 109.263 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.501 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 10.7 mt-10 -43.18 -47.88 6.37 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 110.268 -179.93 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.452 ' HD3' HG23 ' A' ' 11' ' ' ILE . 1.9 mptp? -64.0 -57.28 10.17 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.562 1.164 . . . . 0.0 109.343 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -43.8 -60.26 1.88 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 110.287 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -62.77 -53.67 50.75 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 0.0 110.35 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.501 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 0.1 OUTLIER -71.61 -150.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.432 1.083 . . . . 0.0 109.28 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . 0.402 ' O ' ' C ' ' A' ' 20' ' ' LYS . 11.5 mt-10 64.65 -75.21 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 110.306 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.453 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -40.28 -59.63 1.25 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.569 1.168 . . . . 0.0 109.272 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 5.1 mt-30 -66.19 -43.43 86.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 110.239 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.455 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.0 OUTLIER -48.39 171.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.278 -179.934 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.455 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 68.86 -68.41 0.18 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.573 1.171 . . . . 0.0 109.292 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 1.367 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -68.21 -8.52 39.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 110.311 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . 0.405 ' HA ' ' CD1' ' A' ' 28' ' ' LEU . 1.2 m-80 -113.47 -12.51 12.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.359 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -76.16 -49.5 17.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.376 179.897 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 1.367 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -53.66 -23.6 11.77 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.5 1.125 . . . . 0.0 109.317 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.445 HD23 ' HG2' ' A' ' 27' ' ' LYS . 10.3 mt -73.88 -36.46 64.8 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.533 1.145 . . . . 0.0 109.3 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.643 HD12 ' C ' ' A' ' 29' ' ' LEU . 0.3 OUTLIER -78.93 -38.57 36.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.588 1.18 . . . . 0.0 109.296 -179.991 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.443 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.0 OUTLIER -61.24 -40.99 96.1 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.403 1.065 . . . . 0.0 109.327 179.938 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 31.3 t70 -46.46 -57.89 4.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 109.309 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.439 HD22 HB22 ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 24.7 mm -52.45 -77.26 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.1 . . . . 0.0 109.317 179.923 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . 0.443 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.473 1.108 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.642 ' HB3' HD23 ' A' ' 2' ' ' LEU . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.642 HD23 ' HB3' ' A' ' 1' ' ' ASP . 0.5 OUTLIER -177.44 79.48 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.46 1.1 . . . . 0.0 109.274 -179.975 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.448 ' O ' ' CB ' ' A' ' 4' ' ' DPN . 1.1 m 77.44 7.17 2.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.574 1.171 . . . . 0.0 109.907 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.448 ' CB ' ' O ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . 0.514 ' O ' HB23 ' A' ' 6' ' ' 2ML . 0.2 OUTLIER -52.52 -31.66 36.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 109.595 179.981 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' 2ML . . . . . 0.514 HB23 ' O ' ' A' ' 5' ' ' HIS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.538 HD23 ' HE2' ' A' ' 10' ' ' NLE . 45.8 mt -131.69 40.63 3.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 0.0 109.308 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 1.2 mtp180 -140.47 -45.98 0.41 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.14 . . . . 0.0 110.285 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.416 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -77.2 -37.77 52.84 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' NLE . . . . . 0.538 ' HE2' HD23 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.587 HG22 ' N ' ' A' ' 12' ' ' GLU . 2.9 mp -79.18 -116.25 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.587 ' N ' HG22 ' A' ' 11' ' ' ILE . 4.8 mt-10 27.47 -94.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 110.313 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.496 ' N ' ' O ' ' A' ' 11' ' ' ILE . 19.6 mm -38.5 -63.35 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 179.929 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -43.95 -49.36 8.52 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.449 1.093 . . . . 0.0 110.247 -179.938 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 3.0 mptt -64.05 -60.72 2.89 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.127 . . . . 0.0 109.235 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -38.99 -52.46 1.8 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.415 1.072 . . . . 0.0 110.277 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.55 -51.52 23.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 110.276 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.456 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.5 OUTLIER -73.72 -152.93 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 109.293 -179.958 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 14.6 mt-10 61.5 -80.18 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.568 1.168 . . . . 0.0 110.29 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.456 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.52 -60.44 1.12 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.088 . . . . 0.0 109.253 -179.929 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 3.2 mp0 -63.86 -33.9 76.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.439 1.087 . . . . 0.0 110.285 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.474 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.3 OUTLIER -67.73 -176.06 0.61 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.441 1.088 . . . . 0.0 110.333 179.955 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.474 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 69.97 -63.08 0.41 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.532 1.145 . . . . 0.0 109.34 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 1.377 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -68.22 -25.36 65.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.33 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -93.67 -17.06 23.66 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.532 1.145 . . . . 0.0 109.307 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.491 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.7 OUTLIER -62.5 -47.13 85.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 1.377 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 2.0 mptt -46.33 -51.86 13.89 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.624 ' N ' HD23 ' A' ' 28' ' ' LEU . 2.5 mt -45.93 -30.32 1.72 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 109.344 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.656 HD12 HD12 ' A' ' 33' ' ' ILE . 0.2 OUTLIER -80.47 -40.87 25.4 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.516 1.135 . . . . 0.0 109.348 179.961 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.437 ' N ' ' O ' ' A' ' 27' ' ' LYS . 0.1 OUTLIER -56.24 -38.01 70.51 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 0.0 109.321 179.92 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 59.6 t0 -46.96 -58.9 3.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.394 1.059 . . . . 0.0 109.23 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.467 ' C ' HD13 ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.731 ' O ' HG22 ' A' ' 33' ' ' ILE . 4.2 mt -99.02 40.46 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 109.323 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.465 1.103 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.245 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.531 HD12 ' O ' ' A' ' 2' ' ' LEU . 2.2 pp -176.9 41.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.309 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 79.6 p -176.86 -38.7 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.5 1.125 . . . . 0.0 109.976 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.444 ' O ' ' N ' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . 0.625 ' O ' HB23 ' A' ' 6' ' ' 2ML . 19.2 m170 -68.6 -11.19 59.72 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 0.0 109.598 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' 2ML . . . . . 0.807 HD22 HB22 ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.465 HD23 ' C ' ' A' ' 6' ' ' 2ML . 0.7 OUTLIER -171.81 35.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 109.341 179.985 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.444 ' N ' ' O ' ' A' ' 4' ' ' DPN . 0.3 OUTLIER -66.32 -37.68 85.93 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.424 1.078 . . . . 0.0 110.288 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.441 ' O ' ' C ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -64.65 -50.99 64.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.342 179.966 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' NLE . . . . . 0.441 ' C ' ' O ' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.58 HG22 ' N ' ' A' ' 12' ' ' GLU . 3.6 mt -69.54 -117.21 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.58 ' N ' HG22 ' A' ' 11' ' ' ILE . 3.4 mt-10 27.94 -94.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 110.301 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.486 ' N ' ' O ' ' A' ' 11' ' ' ILE . 3.3 mm -38.86 -64.12 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.13 . . . . 0.0 109.372 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.493 ' O ' ' CB ' ' A' ' 18' ' ' LYS . 9.1 mt-10 -43.61 -48.16 7.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 110.3 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.98 -54.55 32.6 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.398 1.061 . . . . 0.0 109.265 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . 0.614 HE21 ' N ' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -46.07 -62.54 1.28 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 110.344 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.614 ' N ' HE21 ' A' ' 16' ' ' GLN . 1.3 tt0 -62.54 -53.25 57.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.348 179.905 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.493 ' CB ' ' O ' ' A' ' 14' ' ' GLU . 0.0 OUTLIER -73.39 -153.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.118 . . . . 0.0 109.299 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 6.3 mt-10 64.44 -75.0 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 0.0 110.305 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.4 OUTLIER -40.48 -60.29 1.15 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.581 1.176 . . . . 0.0 109.337 -179.988 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.8 mp0 -60.46 -46.41 90.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.44 1.088 . . . . 0.0 110.335 179.912 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.491 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 32.5 mm-40 -52.78 -175.53 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.504 1.128 . . . . 0.0 110.29 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.491 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 71.2 -61.87 0.47 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 109.324 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 1.403 ' CD ' ' HZ2' ' A' ' 27' ' ' LYS . 5.4 tp10 -80.14 -22.17 42.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.143 . . . . 0.0 110.305 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . 0.484 ' HA ' ' CD2' ' A' ' 28' ' ' LEU . 3.4 m-80 -103.81 25.73 9.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.408 1.067 . . . . 0.0 109.317 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -118.39 -46.79 2.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 1.403 ' HZ2' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -61.42 -28.44 69.26 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 109.36 179.917 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.666 HD12 ' N ' ' A' ' 29' ' ' LEU . 2.7 pp -73.97 -34.02 64.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 109.35 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.684 ' O ' HD12 ' A' ' 33' ' ' ILE . 0.3 OUTLIER -84.23 -32.78 24.3 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 109.313 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.438 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.1 OUTLIER -76.02 -15.59 60.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.303 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 16.4 t70 -60.69 -61.82 2.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.434 1.084 . . . . 0.0 109.334 179.927 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.684 HD12 ' O ' ' A' ' 29' ' ' LEU . 1.5 mt -58.08 -72.17 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.559 1.162 . . . . 0.0 109.267 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . 0.468 ' N ' HG22 ' A' ' 33' ' ' ILE . . . . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.496 1.122 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.437 ' HB3' HD23 ' A' ' 2' ' ' LEU . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.259 -0.645 . . . . 0.0 109.259 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.437 HD23 ' HB3' ' A' ' 1' ' ' ASP . 0.6 OUTLIER -178.19 84.22 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 109.359 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.746 ' HA ' HD13 ' A' ' 6' ' ' 2ML . 4.7 m 75.9 7.09 3.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.139 . . . . 0.0 109.922 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.434 ' CB ' ' O ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . 0.468 ' O ' HB23 ' A' ' 6' ' ' 2ML . 2.1 t-160 -75.28 -32.08 60.92 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.571 1.169 . . . . 0.0 109.612 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' 2ML . . . . . 0.94 HD22 HB22 ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.871 HD23 ' O ' ' A' ' 6' ' ' 2ML . 5.4 mt -148.63 90.54 1.79 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.463 1.102 . . . . 0.0 109.29 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.464 ' CD ' ' HA ' ' A' ' 5' ' ' HIS . 13.6 ptm180 179.77 -36.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.358 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.427 ' N ' ' HG3' ' A' ' 8' ' ' ARG . 0.0 OUTLIER -81.47 -37.95 27.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.537 1.148 . . . . 0.0 109.319 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' NLE . . . . . 0.465 ' CD ' HG13 ' A' ' 11' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.561 HG22 ' N ' ' A' ' 12' ' ' GLU . 32.8 mt -79.27 -119.21 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.291 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.561 ' N ' HG22 ' A' ' 11' ' ' ILE . 7.0 mt-10 28.93 -94.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 110.254 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.49 ' N ' ' O ' ' A' ' 11' ' ' ILE . 5.2 mm -38.22 -62.1 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.436 1.085 . . . . 0.0 109.304 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 18.4 mt-10 -44.89 -51.11 9.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 110.282 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.503 ' HD3' HG23 ' A' ' 11' ' ' ILE . 4.7 mptt -62.56 -58.84 6.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.421 1.076 . . . . 0.0 109.329 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -40.62 -56.95 1.99 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 110.31 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -64.12 -54.07 39.58 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 110.298 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.46 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.1 OUTLIER -68.54 -148.58 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.423 1.077 . . . . 0.0 109.292 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 17.0 mt-10 61.87 -79.08 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 110.261 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.46 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -40.04 -55.79 2.0 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 3.6 mp0 -62.02 -45.47 93.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 110.315 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.477 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 2.8 mp0 -67.37 -179.57 1.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 110.286 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.477 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 70.63 -60.88 0.49 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.393 -179.87 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 1.401 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 15.6 tp10 -72.54 -16.43 61.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.533 1.146 . . . . 0.0 110.296 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -119.89 23.84 10.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.28 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.555 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.7 OUTLIER -115.84 -39.67 3.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 -179.938 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 1.401 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -54.6 -27.05 36.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 0.0 109.237 -179.944 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.828 HD12 ' N ' ' A' ' 29' ' ' LEU . 1.5 pp -76.72 -23.41 53.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.552 1.157 . . . . 0.0 109.25 -179.933 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.828 ' N ' HD12 ' A' ' 28' ' ' LEU . 0.2 OUTLIER -90.54 -18.45 25.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.693 ' HA ' HG22 ' A' ' 33' ' ' ILE . 0.3 OUTLIER -80.03 -19.34 47.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 109.323 -179.945 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 27.1 t70 -73.78 -61.41 1.85 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.531 1.144 . . . . 0.0 109.317 179.913 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.693 HG22 ' HA ' ' A' ' 30' ' ' LEU . 0.1 OUTLIER -80.28 -32.52 13.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 109.349 179.921 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . 0.443 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.506 ' HB3' HD23 ' A' ' 2' ' ' LEU . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.506 HD23 ' HB3' ' A' ' 1' ' ' ASP . 0.8 OUTLIER -178.27 41.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 109.258 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.575 ' O ' HD13 ' A' ' 6' ' ' 2ML . 11.4 t -178.63 -38.99 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.579 1.175 . . . . 0.0 110.008 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.466 ' C ' ' HG3' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . 0.495 ' O ' HB23 ' A' ' 6' ' ' 2ML . 18.5 m170 -49.98 -23.22 1.89 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.11 . . . . 0.0 109.565 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' 2ML . . . . . 0.634 HD22 ' CB2' ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.532 ' O ' HD12 ' A' ' 7' ' ' LEU . 1.3 pp -152.26 60.05 0.83 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.482 1.114 . . . . 0.0 109.321 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.466 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 4.4 mtp180 -134.75 -73.21 0.47 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.436 1.085 . . . . 0.0 110.312 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.494 ' O ' ' C ' ' A' ' 10' ' ' NLE . 2.6 tptm -46.98 -57.77 4.66 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.125 . . . . 0.0 109.29 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' NLE . . . . . 0.494 ' C ' ' O ' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.609 HG22 ' N ' ' A' ' 12' ' ' GLU . 2.8 mp -80.01 -114.54 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.582 1.176 . . . . 0.0 109.297 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.609 ' N ' HG22 ' A' ' 11' ' ' ILE . 4.2 mt-10 25.81 -94.39 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.497 1.123 . . . . 0.0 110.343 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.489 ' N ' ' O ' ' A' ' 11' ' ' ILE . 19.3 mm -38.94 -62.41 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.442 1.089 . . . . 0.0 109.273 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.49 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 0.8 OUTLIER -44.14 -49.88 8.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 110.223 -179.933 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 8.7 tptt -63.39 -49.94 71.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.42 1.075 . . . . 0.0 109.259 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . 0.499 ' O ' ' CE ' ' A' ' 20' ' ' LYS . 0.0 OUTLIER -51.06 -58.87 4.96 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 110.235 -179.943 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.94 -52.95 53.55 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.48 1.113 . . . . 0.0 110.361 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.49 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 3.8 mmtt -69.17 -150.03 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.47 1.106 . . . . 0.0 109.286 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 7.8 mt-10 59.65 -83.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 110.28 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.499 ' CE ' ' O ' ' A' ' 16' ' ' GLN . 0.0 OUTLIER -40.29 -60.59 1.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.584 1.177 . . . . 0.0 109.293 -179.963 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.5 mp0 -65.68 -40.27 92.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 110.312 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.438 ' O ' ' N ' ' A' ' 24' ' ' GLU . 1.1 tp60 -51.13 -177.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.434 1.084 . . . . 0.0 110.312 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.411 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 66.83 -73.4 0.08 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.164 . . . . 0.0 109.265 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 1.362 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -63.6 -20.52 65.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 110.295 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.2 m-20 -104.66 15.69 27.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.46 1.1 . . . . 0.0 109.341 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -103.15 -43.76 5.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.132 . . . . 0.0 109.326 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 1.362 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 1.2 mptt -47.37 -63.68 0.98 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.539 1.15 . . . . 0.0 109.245 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.515 HD21 ' O ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -43.32 -27.93 0.29 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.524 1.14 . . . . 0.0 109.319 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.543 ' HA ' HD13 ' A' ' 32' ' ' 2ML . 17.4 mt -84.94 -47.76 9.96 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.448 1.092 . . . . 0.0 109.265 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -56.59 -45.58 81.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 109.281 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . 0.674 ' O ' HB23 ' A' ' 32' ' ' 2ML . 4.6 t70 -41.67 -44.5 3.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 109.336 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.674 HB23 ' O ' ' A' ' 31' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 46.3 mm -49.53 -73.51 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.538 1.149 . . . . 0.0 109.307 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.642 ' H1 ' ' CB ' ' A' ' 5' ' ' HIS . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.656 HD12 ' O ' ' A' ' 2' ' ' LEU . 2.0 pp -148.57 64.17 1.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.347 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.529 ' HA ' HD13 ' A' ' 6' ' ' 2ML . 0.5 OUTLIER 66.55 56.1 0.77 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.959 -179.98 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.501 ' CG ' ' O ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . 0.69 ' O ' HB23 ' A' ' 6' ' ' 2ML . 23.2 t60 -73.89 -16.49 61.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.421 1.075 . . . . 0.0 109.526 -179.903 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' 2ML . . . . . 0.69 HB23 ' O ' ' A' ' 5' ' ' HIS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.646 HD23 ' O ' ' A' ' 6' ' ' 2ML . 14.2 mt -127.48 29.2 5.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -114.73 -33.51 5.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 110.311 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.424 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -75.89 -35.78 59.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.551 1.157 . . . . 0.0 109.294 -179.937 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' NLE . . . . . 0.424 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.6 HG22 ' N ' ' A' ' 12' ' ' GLU . 20.9 mt -63.36 -114.4 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.6 ' N ' HG22 ' A' ' 11' ' ' ILE . 4.6 mt-10 29.45 -94.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.557 1.161 . . . . 0.0 110.288 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.495 ' N ' ' O ' ' A' ' 11' ' ' ILE . 10.1 mm -38.59 -69.34 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.466 ' O ' ' CB ' ' A' ' 18' ' ' LYS . 0.5 OUTLIER -38.88 -37.91 0.39 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.263 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.5 ' HE2' HG23 ' A' ' 11' ' ' ILE . 0.9 OUTLIER -75.75 -50.57 14.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.137 . . . . 0.0 109.253 -179.895 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . 0.44 ' CD ' ' N ' ' A' ' 17' ' ' GLU . 1.0 OUTLIER -49.9 -61.77 1.94 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 110.284 -179.966 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.44 ' N ' ' CD ' ' A' ' 16' ' ' GLN . 0.5 OUTLIER -59.86 -54.7 43.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.558 1.161 . . . . 0.0 110.344 179.922 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.466 ' CB ' ' O ' ' A' ' 14' ' ' GLU . 0.0 OUTLIER -71.81 -148.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.252 -179.946 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 9.4 mt-10 65.23 -74.13 0.06 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.475 1.11 . . . . 0.0 110.268 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.431 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.47 -62.19 0.81 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.261 -179.909 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -62.86 -44.24 96.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.501 1.125 . . . . 0.0 110.315 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.567 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.4 OUTLIER -60.48 171.67 1.04 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.126 . . . . 0.0 110.29 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.567 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 76.26 -67.19 0.23 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 1.457 ' CD ' ' HZ3' ' A' ' 27' ' ' LYS . 2.4 tp10 -69.26 -10.25 56.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.582 1.176 . . . . 0.0 110.285 -179.948 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . 0.457 ' HA ' ' CD1' ' A' ' 28' ' ' LEU . 3.3 m-80 -123.97 20.01 9.19 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.433 1.083 . . . . 0.0 109.252 179.933 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.411 ' O ' ' N ' ' A' ' 29' ' ' LEU . 0.6 OUTLIER -112.78 -39.34 4.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.464 1.102 . . . . 0.0 109.35 179.967 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 1.457 ' HZ3' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -49.93 -25.2 3.03 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.548 1.155 . . . . 0.0 109.316 179.983 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.582 ' H ' HD12 ' A' ' 28' ' ' LEU . 4.3 mp -69.85 -36.52 75.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.289 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.67 ' HA ' HD13 ' A' ' 32' ' ' 2ML . 8.9 mt -77.89 -33.13 52.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.159 . . . . 0.0 109.337 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.402 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.1 OUTLIER -64.52 -43.76 93.05 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.587 1.179 . . . . 0.0 109.306 179.981 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 11.7 t70 -43.62 -54.9 4.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.489 1.118 . . . . 0.0 109.251 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.67 HD13 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 7.3 mt -57.42 -78.32 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.55 1.156 . . . . 0.0 109.253 -179.911 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . 0.402 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.426 1.079 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.519 ' O ' ' CB ' ' A' ' 3' ' ' SER . 10.1 mt -90.95 39.79 1.0 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 109.303 -179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.549 ' OG ' HD13 ' A' ' 6' ' ' 2ML . 0.3 OUTLIER 86.81 -14.32 0.48 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.984 179.97 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.471 ' C ' ' HG3' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . 0.592 ' O ' HB23 ' A' ' 6' ' ' 2ML . 24.9 t60 -57.88 -18.08 20.45 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.596 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' 2ML . . . . . 0.825 HD22 HB22 ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -161.78 54.44 0.25 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 1.099 . . . . 0.0 109.311 -179.891 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.471 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 3.8 mmm180 -106.95 -37.94 6.19 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.288 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.433 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -76.11 -35.7 59.18 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.525 1.14 . . . . 0.0 109.246 -179.969 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' NLE . . . . . 0.433 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.603 HG22 ' N ' ' A' ' 12' ' ' GLU . 24.8 mt -65.55 -115.13 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.565 1.165 . . . . 0.0 109.294 179.933 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.603 ' N ' HG22 ' A' ' 11' ' ' ILE . 15.4 mt-10 29.45 -94.94 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.501 1.126 . . . . 0.0 110.285 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.495 ' N ' ' O ' ' A' ' 11' ' ' ILE . 11.9 mm -38.42 -64.19 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.254 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.414 ' O ' ' CB ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -43.74 -48.94 8.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 110.289 -179.953 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.9 mptt -63.36 -58.33 7.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.269 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . 0.619 HE21 ' N ' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -41.99 -57.99 2.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.593 1.183 . . . . 0.0 110.335 -179.984 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.619 ' N ' HE21 ' A' ' 16' ' ' GLN . 0.0 OUTLIER -66.21 -52.56 46.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.437 1.086 . . . . 0.0 110.368 179.954 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.458 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.2 OUTLIER -73.6 -153.04 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 0.0 109.231 -179.99 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 11.0 mt-10 63.08 -77.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 110.298 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.458 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -40.31 -56.18 2.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 109.243 -179.97 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 40.9 mm-40 -60.92 -46.84 89.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 110.363 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.485 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 17.3 mm100 -59.0 179.64 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 110.285 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.485 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 70.47 -63.98 0.38 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 109.267 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 1.398 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 3.8 tp10 -72.54 -16.87 61.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.325 179.941 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . 0.476 ' HA ' ' CD2' ' A' ' 28' ' ' LEU . 4.0 m-80 -119.17 25.6 10.04 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.471 1.107 . . . . 0.0 109.352 179.925 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.731 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.8 OUTLIER -117.92 -40.73 2.96 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.25 -179.967 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 1.398 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -53.73 -26.96 25.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.127 . . . . 0.0 109.26 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.476 ' CD2' ' HA ' ' A' ' 25' ' ' ASN . 2.9 pp -78.15 -23.59 47.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 109.359 179.937 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.731 HD23 ' HA ' ' A' ' 26' ' ' ASN . 0.2 OUTLIER -83.51 -36.5 24.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 179.958 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.432 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.1 OUTLIER -66.16 -39.78 90.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -179.997 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . 0.414 ' O ' HB23 ' A' ' 32' ' ' 2ML . 31.3 t0 -44.32 -54.97 5.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.423 1.077 . . . . 0.0 109.293 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.495 ' C ' HD13 ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.5 ' CD1' HD12 ' A' ' 29' ' ' LEU . 71.0 mt -66.3 -82.64 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.1 . . . . 0.0 109.262 -179.923 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . 0.432 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.457 1.098 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.1 pp -176.21 50.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.155 . . . . 0.0 109.319 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 66.7 p 178.28 -36.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.035 179.948 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.431 ' C ' ' N ' ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . 0.628 ' O ' HB23 ' A' ' 6' ' ' 2ML . 2.0 t-80 -56.93 -18.52 13.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.572 1.17 . . . . 0.0 109.58 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' 2ML . . . . . 0.8 HD22 HB22 ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.542 ' O ' HD12 ' A' ' 11' ' ' ILE . 0.3 OUTLIER -162.21 50.25 0.19 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.571 1.169 . . . . 0.0 109.295 179.978 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.4 ' O ' ' C ' ' A' ' 9' ' ' LYS . 0.4 OUTLIER -95.39 -71.98 0.65 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.304 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.4 ' C ' ' O ' ' A' ' 8' ' ' ARG . 0.0 OUTLIER -40.32 -47.23 2.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.368 1.043 . . . . 0.0 109.258 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.578 HG22 ' N ' ' A' ' 12' ' ' GLU . 9.3 mt -68.23 -117.85 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.437 1.086 . . . . 0.0 109.264 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.578 ' N ' HG22 ' A' ' 11' ' ' ILE . 5.7 mt-10 29.18 -94.75 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 110.338 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.502 ' N ' ' O ' ' A' ' 11' ' ' ILE . 8.7 mm -37.97 -62.38 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.24 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.512 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 22.6 mt-10 -43.68 -51.39 7.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.575 1.172 . . . . 0.0 110.232 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 14.5 tptt -63.61 -59.18 4.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.347 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -38.8 -55.35 1.51 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 110.299 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.71 -49.5 38.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 110.27 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.516 ' O ' ' N ' ' A' ' 20' ' ' LYS . 5.8 mmtt -73.45 -158.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . 0.413 ' O ' ' C ' ' A' ' 20' ' ' LYS . 10.1 mt-10 64.78 -68.19 0.11 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.437 1.086 . . . . 0.0 110.294 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.516 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -38.84 -64.4 0.45 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 109.334 179.958 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 8.2 mm-40 -65.78 -37.22 85.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.423 1.077 . . . . 0.0 110.253 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.509 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 1.8 tp-100 -47.55 174.55 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 0.0 110.275 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.509 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 71.79 -64.34 0.39 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.315 -179.927 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 1.396 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 5.8 tp10 -76.7 -6.25 51.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.147 . . . . 0.0 110.295 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . 0.477 ' HA ' ' CD1' ' A' ' 28' ' ' LEU . 0.8 OUTLIER -112.88 -13.44 13.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.323 179.947 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.589 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.7 OUTLIER -72.99 -51.93 16.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.557 1.161 . . . . 0.0 109.243 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 1.396 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -51.92 -22.42 3.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 109.33 179.982 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.477 ' CD1' ' HA ' ' A' ' 25' ' ' ASN . 12.5 mt -75.04 -39.78 60.79 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.439 1.087 . . . . 0.0 109.354 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.589 HD23 ' HA ' ' A' ' 26' ' ' ASN . 1.0 OUTLIER -83.16 -19.23 36.99 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.522 1.139 . . . . 0.0 109.308 179.962 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.567 HD23 ' HA ' ' A' ' 27' ' ' LYS . 0.1 OUTLIER -78.71 -34.98 45.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 109.283 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 9.0 t70 -54.78 -54.62 39.71 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 0.0 109.304 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.429 HD22 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 96.4 mt -68.75 -64.01 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.517 1.136 . . . . 0.0 109.299 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.491 1.119 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.508 ' H2 ' ' HG ' ' A' ' 6' ' ' 2ML . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.6 pp -110.62 36.05 3.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.549 1.156 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.453 ' C ' ' CG ' ' A' ' 4' ' ' DPN . 0.1 OUTLIER 53.06 51.32 16.0 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.53 1.144 . . . . 0.0 109.965 179.939 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.911 ' CE2' HD23 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 4.4 m170 -48.43 -24.1 1.15 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 109.579 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' 2ML . . . . . 0.665 HD22 HB22 ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.911 HD23 ' CE2' ' A' ' 4' ' ' DPN . 0.9 OUTLIER -150.23 68.92 0.99 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.095 . . . . 0.0 109.265 -179.946 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.454 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 4.4 mtp180 -135.36 -83.18 0.41 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.455 1.097 . . . . 0.0 110.349 179.947 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 8' ' ' ARG . 0.0 OUTLIER -40.34 -46.6 2.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.591 1.182 . . . . 0.0 109.318 179.965 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' NLE . . . . . 0.453 ' HD2' ' C ' ' A' ' 10' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.585 HG22 ' N ' ' A' ' 12' ' ' GLU . 2.4 mt -66.46 -115.91 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.428 1.08 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.585 ' N ' HG22 ' A' ' 11' ' ' ILE . 14.1 mt-10 28.79 -94.74 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 110.294 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.5 ' N ' ' O ' ' A' ' 11' ' ' ILE . 12.9 mm -38.15 -63.56 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.438 1.087 . . . . 0.0 109.287 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.428 ' HG3' ' HE3' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -44.71 -49.97 10.22 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.444 ' HD3' HG23 ' A' ' 11' ' ' ILE . 1.6 mptp? -62.44 -61.36 2.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 109.314 179.923 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -38.95 -53.89 1.71 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 0.0 110.256 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -69.59 -52.07 29.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.303 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.461 ' O ' ' N ' ' A' ' 20' ' ' LYS . 0.1 OUTLIER -71.97 -152.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 0.0 109.314 179.983 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 21.9 mt-10 63.0 -77.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 110.32 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.461 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.5 OUTLIER -40.22 -53.08 2.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.297 179.971 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 9.7 mp0 -78.73 -35.84 44.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.153 . . . . 0.0 110.316 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.484 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.0 OUTLIER -66.78 174.67 2.8 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 110.341 179.949 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.484 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 70.33 -62.68 0.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 0.0 109.306 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 1.35 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 1.7 mm-40 -71.69 -7.0 45.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 0.0 110.251 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . 0.474 ' HA ' ' CD1' ' A' ' 28' ' ' LEU . 3.5 m-80 -112.78 -13.87 13.16 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -74.74 -50.9 15.73 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.543 1.152 . . . . 0.0 109.248 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 1.35 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -52.31 -24.03 6.8 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.155 . . . . 0.0 109.358 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.474 ' CD1' ' HA ' ' A' ' 25' ' ' ASN . 13.3 mt -71.92 -33.56 68.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 109.341 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 14.2 mt -84.27 -46.57 11.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.122 . . . . 0.0 109.347 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.412 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.0 OUTLIER -54.32 -36.7 64.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.152 . . . . 0.0 109.292 179.965 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . 0.431 ' O ' HB23 ' A' ' 32' ' ' 2ML . 36.4 t0 -47.46 -54.29 11.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 1.152 . . . . 0.0 109.365 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.575 HD22 HB22 ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 3.7 mt -49.43 -75.31 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.144 . . . . 0.0 109.327 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . 0.412 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.102 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.1 pp -177.97 42.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.301 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.937 ' HA ' HD13 ' A' ' 6' ' ' 2ML . 12.1 t -175.54 -39.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 110.016 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . 0.677 ' O ' HB23 ' A' ' 6' ' ' 2ML . 12.1 t60 -60.34 -28.54 68.24 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.562 1.164 . . . . 0.0 109.588 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' 2ML . . . . . 0.937 HD13 ' HA ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.711 HD12 HD11 ' A' ' 11' ' ' ILE . 0.8 OUTLIER -174.82 69.68 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 0.0 109.241 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.468 ' CD ' ' HA ' ' A' ' 5' ' ' HIS . 15.3 ptm180 -119.89 -40.25 2.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.115 . . . . 0.0 110.263 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.419 ' N ' ' HG3' ' A' ' 8' ' ' ARG . 0.0 OUTLIER -69.56 -38.87 77.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.414 1.071 . . . . 0.0 109.295 -179.917 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.711 HD11 HD12 ' A' ' 7' ' ' LEU . 3.4 mp -69.85 -115.98 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.547 1.154 . . . . 0.0 109.346 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.596 ' N ' HG22 ' A' ' 11' ' ' ILE . 2.9 mt-10 25.9 -95.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.57 1.169 . . . . 0.0 110.324 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.474 ' N ' ' O ' ' A' ' 11' ' ' ILE . 21.7 mm -38.9 -62.06 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.148 . . . . 0.0 109.296 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.505 ' O ' ' CD ' ' A' ' 18' ' ' LYS . 5.5 mt-10 -46.46 -50.73 16.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 110.333 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.592 ' HD3' HG23 ' A' ' 11' ' ' ILE . 6.8 mptt -60.49 -49.06 79.08 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.5 1.125 . . . . 0.0 109.319 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -54.7 -53.27 57.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 110.261 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -65.15 -54.8 24.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.157 . . . . 0.0 110.303 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.505 ' CD ' ' O ' ' A' ' 14' ' ' GLU . 0.8 OUTLIER -77.1 -146.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.436 1.085 . . . . 0.0 109.282 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 20' ' ' LYS . 8.8 mt-10 64.67 -72.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.284 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.479 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -39.83 -66.59 0.29 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.533 1.146 . . . . 0.0 109.379 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 7.6 mm-40 -60.5 -45.1 95.04 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.47 1.106 . . . . 0.0 110.336 179.934 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.586 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 66.8 mm-40 -45.95 170.68 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.542 1.151 . . . . 0.0 110.278 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.586 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 76.05 -69.41 0.17 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.439 1.087 . . . . 0.0 109.317 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 1.391 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -76.04 -3.44 35.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 110.3 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 -118.28 -4.95 10.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 109.266 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.415 ' ND2' ' OE1' ' A' ' 22' ' ' GLN . 0.7 OUTLIER -83.15 -45.31 14.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.11 . . . . 0.0 109.331 179.961 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 1.391 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -52.34 -21.88 3.99 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.59 1.181 . . . . 0.0 109.301 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 13.9 mt -76.47 -46.21 27.81 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.501 1.126 . . . . 0.0 109.296 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.692 HD12 ' C ' ' A' ' 29' ' ' LEU . 1.6 pp -79.58 -15.64 57.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 109.299 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.433 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.1 OUTLIER -87.08 -28.12 22.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.253 -179.969 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . 0.493 ' O ' HB23 ' A' ' 32' ' ' 2ML . 30.2 t70 -58.34 -60.87 3.1 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.145 . . . . 0.0 109.328 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.493 HB23 ' O ' ' A' ' 31' ' ' ASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.479 HD12 HD13 ' A' ' 29' ' ' LEU . 66.4 mt -55.1 -75.11 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.564 1.165 . . . . 0.0 109.335 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . 0.433 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.41 1.069 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.359 -0.608 . . . . 0.0 109.359 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.3 pp -176.73 44.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.339 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.792 ' O ' HD13 ' A' ' 6' ' ' 2ML . 11.3 t -178.99 -40.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.018 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.489 ' C ' ' N ' ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -46.88 -25.31 0.74 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 109.593 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' 2ML . . . . . 0.792 HD13 ' O ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -151.56 64.98 0.87 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.469 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 2.7 mtp180 -139.11 -49.55 0.51 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 110.251 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.412 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -72.97 -34.61 66.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' NLE . . . . . 0.625 ' HE3' ' HG3' ' A' ' 14' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.667 HG23 ' HD3' ' A' ' 15' ' ' LYS . 2.8 mt -65.91 -114.86 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.578 1.174 . . . . 0.0 109.27 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.595 ' N ' HG22 ' A' ' 11' ' ' ILE . 24.1 mt-10 29.22 -95.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 110.283 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.495 ' N ' ' O ' ' A' ' 11' ' ' ILE . 9.0 mm -38.39 -66.46 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.544 1.153 . . . . 0.0 109.339 179.945 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.625 ' HG3' ' HE3' ' A' ' 10' ' ' NLE . 0.1 OUTLIER -41.96 -46.28 4.05 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.564 1.165 . . . . 0.0 110.295 179.962 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.667 ' HD3' HG23 ' A' ' 11' ' ' ILE . 1.9 mptp? -65.73 -58.11 6.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.222 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 1.9 mp0 -43.04 -58.56 2.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 0.0 110.307 -179.925 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -63.9 -53.68 46.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 110.263 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.495 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 3.1 mmmt -72.48 -150.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 0.0 109.285 -179.922 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 12.3 mt-10 65.08 -73.39 0.06 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.427 1.079 . . . . 0.0 110.312 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.46 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -40.09 -64.86 0.46 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.435 1.084 . . . . 0.0 109.348 179.95 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . 0.444 ' HA ' ' NE2' ' A' ' 21' ' ' GLN . 3.2 mm-40 -55.78 -48.51 75.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 110.296 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.659 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 61.8 mm-40 -49.39 178.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 0.0 110.29 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.659 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 81.48 -53.74 0.28 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.13 . . . . 0.0 109.277 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 1.372 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 10.5 mm-40 -91.71 -12.19 34.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 110.316 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -110.67 11.94 22.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 109.309 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.492 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.7 OUTLIER -103.3 -47.54 4.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.273 179.995 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 1.372 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -52.83 -28.39 22.57 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.511 1.132 . . . . 0.0 109.227 -179.998 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.409 ' N ' ' HG2' ' A' ' 27' ' ' LYS . 15.2 mt -66.32 -35.57 80.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.279 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.492 HD23 ' HA ' ' A' ' 26' ' ' ASN . 0.3 OUTLIER -78.03 -16.98 57.61 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.484 1.115 . . . . 0.0 109.34 -179.996 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.448 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.3 OUTLIER -88.82 -17.01 30.62 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.536 1.147 . . . . 0.0 109.301 179.956 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . 0.656 ' O ' HB23 ' A' ' 32' ' ' 2ML . 39.4 t0 -60.89 -52.4 65.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.341 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.864 ' CD1' HB22 ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 43.1 mm -58.2 -67.59 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . 0.448 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.488 1.117 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.538 ' O ' ' CB ' ' A' ' 3' ' ' SER . 1.0 OUTLIER -161.8 26.49 0.12 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.52 1.138 . . . . 0.0 109.331 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.579 ' HA ' HD22 ' A' ' 6' ' ' 2ML . 1.4 m 156.93 42.05 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 110.069 -179.938 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.481 ' C ' ' N ' ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . 0.469 ' HA ' ' CD ' ' A' ' 8' ' ' ARG . 1.2 t-80 -50.67 -22.5 2.09 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.118 . . . . 0.0 109.589 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' 2ML . . . . . 0.579 HD22 ' HA ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.709 HD12 HD11 ' A' ' 11' ' ' ILE . 0.9 OUTLIER -149.03 56.66 1.01 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.516 1.135 . . . . 0.0 109.338 179.941 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.469 ' CD ' ' HA ' ' A' ' 5' ' ' HIS . 1.3 ptm180 -118.29 -37.22 3.38 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.488 1.117 . . . . 0.0 110.244 -179.925 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.421 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -71.24 -34.01 70.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.572 1.17 . . . . 0.0 109.296 -179.932 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' NLE . . . . . 0.421 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.709 HD11 HD12 ' A' ' 7' ' ' LEU . 2.5 mp -61.84 -113.2 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.138 . . . . 0.0 109.299 179.951 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.616 ' N ' HG22 ' A' ' 11' ' ' ILE . 4.3 mt-10 28.84 -94.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.306 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.498 ' N ' ' O ' ' A' ' 11' ' ' ILE . 11.3 mm -38.7 -67.19 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.412 1.07 . . . . 0.0 109.302 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.491 ' O ' ' CG ' ' A' ' 18' ' ' LYS . 2.5 mt-10 -39.73 -44.29 1.53 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.394 1.059 . . . . 0.0 110.235 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.674 ' HD3' HG23 ' A' ' 11' ' ' ILE . 1.6 mptp? -69.6 -55.1 11.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 0.0 109.344 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -45.32 -56.75 4.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.114 . . . . 0.0 110.326 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.16 -51.82 62.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 0.0 110.287 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.491 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 3.0 mmtt -74.66 -149.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.112 . . . . 0.0 109.301 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . 0.43 ' CG ' ' HG3' ' A' ' 15' ' ' LYS . 11.9 mt-10 65.45 -73.53 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.28 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 18' ' ' LYS . 13.1 mtmt -40.24 -52.42 2.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 109.306 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . 0.406 ' HA ' ' NE2' ' A' ' 21' ' ' GLN . 11.4 mm100 -75.03 -37.87 61.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.436 1.085 . . . . 0.0 110.283 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.495 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.2 OUTLIER -56.63 172.98 0.21 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 110.351 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.495 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 71.19 -67.93 0.24 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.437 1.086 . . . . 0.0 109.295 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 1.402 ' CD ' ' HZ2' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -69.83 -7.51 40.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 110.267 -179.946 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . 0.482 ' OD1' HD12 ' A' ' 28' ' ' LEU . 3.3 m-20 -109.34 -12.16 14.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.602 1.189 . . . . 0.0 109.257 -179.948 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -74.94 -51.16 14.44 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 109.266 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 1.402 ' HZ2' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -55.04 -24.32 24.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 -179.945 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.482 HD12 ' OD1' ' A' ' 25' ' ' ASN . 10.6 mt -73.12 -35.14 66.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.519 HD12 ' C ' ' A' ' 29' ' ' LEU . 0.3 OUTLIER -79.62 -40.19 29.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.301 179.977 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.437 ' O ' ' N ' ' A' ' 34' ' ' NH2 . 0.0 OUTLIER -58.4 -38.13 76.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.412 1.07 . . . . 0.0 109.268 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 10.5 t70 -47.45 -62.06 1.62 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 46.8 mm -48.57 -75.37 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 0.0 109.263 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . 0.437 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.472 1.108 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.623 ' HB3' HD23 ' A' ' 2' ' ' LEU . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.623 HD23 ' HB3' ' A' ' 1' ' ' ASP . 0.5 OUTLIER -177.63 79.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.145 . . . . 0.0 109.284 179.938 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.485 ' CB ' ' O ' ' A' ' 2' ' ' LEU . 3.1 t 84.77 -8.32 0.92 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 110.019 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.462 ' C ' ' HG3' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . 0.671 ' O ' HB23 ' A' ' 6' ' ' 2ML . 3.1 m-70 -59.03 -33.91 71.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.543 1.152 . . . . 0.0 109.641 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' 2ML . . . . . 0.935 HD22 HB22 ' A' ' 6' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.539 HD23 ' O ' ' A' ' 6' ' ' 2ML . 25.7 mt -141.98 33.22 1.56 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.438 1.086 . . . . 0.0 109.308 -179.957 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.462 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 5.1 mmm180 -111.25 -31.61 7.02 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.141 . . . . 0.0 110.296 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.426 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -76.48 -35.6 58.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.987 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' NLE . . . . . 0.426 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.606 HG22 ' N ' ' A' ' 12' ' ' GLU . 9.2 mt -65.15 -114.77 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.578 1.173 . . . . 0.0 109.353 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.606 ' N ' HG22 ' A' ' 11' ' ' ILE . 5.8 mt-10 29.33 -94.77 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 110.266 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.497 ' N ' ' O ' ' A' ' 11' ' ' ILE . 18.2 mm -38.11 -62.43 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -42.95 -51.01 5.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 110.314 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.511 ' HD3' HG23 ' A' ' 11' ' ' ILE . 0.1 OUTLIER -60.88 -59.4 5.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.262 -179.997 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -42.24 -58.14 2.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 110.275 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -63.09 -54.28 40.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 110.285 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.461 ' O ' ' N ' ' A' ' 20' ' ' LYS . 1.4 tttt -71.83 -149.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.113 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . 0.401 ' O ' ' C ' ' A' ' 20' ' ' LYS . 22.3 mt-10 64.91 -73.43 0.06 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.443 1.09 . . . . 0.0 110.286 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.461 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -39.87 -62.1 0.76 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.488 1.117 . . . . 0.0 109.373 179.929 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 50.9 mm-40 -64.38 -36.6 84.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.306 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.478 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 0.8 OUTLIER -57.06 174.66 0.16 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 110.345 179.965 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.478 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 70.43 -64.37 0.37 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 109.288 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 1.401 ' CD ' ' NZ ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -75.02 -2.09 25.74 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.594 1.184 . . . . 0.0 110.345 179.971 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 -114.88 -10.0 12.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.416 ' O ' ' N ' ' A' ' 29' ' ' LEU . 0.8 OUTLIER -80.14 -49.09 12.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.582 1.176 . . . . 0.0 109.251 -179.98 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 1.401 ' NZ ' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -50.4 -24.79 3.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.558 1.161 . . . . 0.0 109.336 -179.938 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 22.2 mt -68.83 -34.94 76.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.43 1.082 . . . . 0.0 109.311 179.934 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.492 ' O ' HD12 ' A' ' 29' ' ' LEU . 0.3 OUTLIER -76.96 -22.04 53.85 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.524 1.14 . . . . 0.0 109.248 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.416 ' O ' HD12 ' A' ' 30' ' ' LEU . 0.2 OUTLIER -78.93 -24.5 43.99 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.523 1.139 . . . . 0.0 109.248 -179.962 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 25.8 t0 -56.08 -70.11 0.12 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.315 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.894 ' CD1' HB22 ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 11.6 mm -60.3 -64.76 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 0.0 109.281 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.378 1.049 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.245 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.4 pp -177.78 38.16 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.727 ' HA ' HD22 ' A' ' 6' ' ' 2ML . 1.4 p -177.84 -41.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 110.047 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.458 ' C ' ' HG3' ' A' ' 8' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . 0.691 ' O ' HB23 ' A' ' 6' ' ' 2ML . 15.8 t-80 -56.28 -23.22 35.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.562 1.163 . . . . 0.0 109.629 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' 2ML . . . . . 0.727 HD22 ' HA ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.686 HD12 HD11 ' A' ' 11' ' ' ILE . 0.3 OUTLIER -156.98 46.36 0.41 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.458 ' HG3' ' C ' ' A' ' 4' ' ' DPN . 2.2 mmm180 -104.5 -38.77 6.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.134 . . . . 0.0 110.286 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.429 ' HD3' ' N ' ' A' ' 10' ' ' NLE . 0.0 OUTLIER -72.89 -34.92 66.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.102 . . . . 0.0 109.272 -179.964 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' NLE . . . . . 0.429 ' N ' ' HD3' ' A' ' 9' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.686 HD11 HD12 ' A' ' 7' ' ' LEU . 10.7 mt -65.34 -114.73 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.541 1.15 . . . . 0.0 109.293 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.603 ' N ' HG22 ' A' ' 11' ' ' ILE . 11.6 mt-10 29.54 -94.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.322 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.489 ' N ' ' O ' ' A' ' 11' ' ' ILE . 1.9 mt -37.75 -63.22 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.426 1.079 . . . . 0.0 109.266 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.507 ' O ' ' CD ' ' A' ' 18' ' ' LYS . 8.4 mt-10 -46.37 -50.74 16.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 0.0 110.293 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.445 ' CD ' HG23 ' A' ' 11' ' ' ILE . 0.7 OUTLIER -59.58 -54.62 44.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.135 . . . . 0.0 109.27 -179.979 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . 0.517 HE21 ' N ' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -48.51 -55.96 9.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 110.32 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.517 ' N ' HE21 ' A' ' 16' ' ' GLN . 0.9 OUTLIER -63.54 -54.8 30.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.458 1.099 . . . . 0.0 110.314 -179.983 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.507 ' CD ' ' O ' ' A' ' 14' ' ' GLU . 0.0 OUTLIER -78.5 -148.76 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.528 1.143 . . . . 0.0 109.268 -179.975 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . 0.409 ' O ' ' C ' ' A' ' 20' ' ' LYS . 5.8 mt-10 65.2 -70.2 0.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.572 1.17 . . . . 0.0 110.315 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.472 ' N ' ' O ' ' A' ' 18' ' ' LYS . 0.2 OUTLIER -39.63 -65.49 0.38 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.506 1.128 . . . . 0.0 109.287 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 67.1 mm-40 -69.48 -40.33 77.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.571 1.169 . . . . 0.0 110.25 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.58 ' O ' ' HB3' ' A' ' 23' ' ' ALA . 5.6 mp0 -54.25 165.68 0.49 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.43 1.081 . . . . 0.0 110.244 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.58 ' HB3' ' O ' ' A' ' 22' ' ' GLN . . . 75.64 -58.52 0.55 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.55 1.156 . . . . 0.0 109.277 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 1.409 ' CD ' ' HZ2' ' A' ' 27' ' ' LYS . 0.2 OUTLIER -83.22 7.49 16.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 110.32 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.5 m-80 -131.86 10.49 4.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.44 1.088 . . . . 0.0 109.326 179.893 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.454 ' O ' ' N ' ' A' ' 29' ' ' LEU . 0.5 OUTLIER -104.23 -36.72 7.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.322 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 1.409 ' HZ2' ' CD ' ' A' ' 24' ' ' GLU . 0.0 OUTLIER -40.33 -40.12 1.1 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.292 179.971 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.664 HD22 ' H ' ' A' ' 28' ' ' LEU . 0.1 OUTLIER -57.28 -51.19 70.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.507 1.13 . . . . 0.0 109.303 -179.928 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.454 ' N ' ' O ' ' A' ' 26' ' ' ASN . 0.6 OUTLIER -73.76 -26.39 60.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.292 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.793 ' O ' HD12 ' A' ' 30' ' ' LEU . 0.0 OUTLIER -72.01 -36.91 69.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.577 1.173 . . . . 0.0 109.286 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 29.7 t0 -49.74 -51.53 38.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 109.366 179.94 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 83.9 mt -60.73 -70.67 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.562 1.164 . . . . 0.0 109.359 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . 0.444 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.11 . . . . 0.0 . . . . . . . . . . 1 1 . 1 stop_ save_