data_1u62_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 1u62 _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 1' ' ' PHE . . . . . 1.321 ' N ' ' H2 ' ' A' ' 1' ' ' PHE . 43.4 t80 . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.476 0.179 . . . . 0.0 111.034 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.0 mm-40 -67.83 108.34 2.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 110.29 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 26.9 m95 -57.93 149.24 23.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 108.037 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -75.96 -64.89 0.99 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.099 . . . . 0.0 110.308 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.496 ' O ' ' N ' ' A' ' 7' ' ' ILE . 3.3 ptp85 -93.29 146.14 23.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 110.296 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . 0.401 ' OD1' ' N ' ' A' ' 6' ' ' ASN . 1.0 OUTLIER -48.97 91.53 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.13 . . . . 0.0 109.278 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . 0.496 ' N ' ' O ' ' A' ' 5' ' ' ARG . 1.3 mm -103.15 164.99 3.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 109.27 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.467 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 8.9 ttm180 -78.59 -73.15 0.34 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 0.0 110.306 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.519 ' CG ' ' N ' ' A' ' 10' ' ' VAL . 1.9 tttm -159.89 164.88 33.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.453 1.096 . . . . 0.0 109.315 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.519 ' N ' ' CG ' ' A' ' 9' ' ' LYS . 3.1 p . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 1' ' ' PHE . . . . . 1.281 ' N ' ' H2 ' ' A' ' 1' ' ' PHE . 61.4 t80 . . . . . 0 N--CA 1.452 -0.349 0 CA-C-O 120.505 0.193 . . . . 0.0 111.04 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -65.51 106.67 1.48 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.529 1.143 . . . . 0.0 110.231 -179.941 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' TRP . . . . . 0.576 ' CD1' HG21 ' A' ' 10' ' ' VAL . 32.7 m95 -56.54 131.06 47.64 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -46.3 -59.8 2.71 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 110.328 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.51 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.1 OUTLIER -95.65 146.95 24.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 0.0 110.333 179.99 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -46.22 92.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.421 1.076 . . . . 0.0 109.271 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . 0.51 ' N ' ' O ' ' A' ' 5' ' ' ARG . 1.1 mm -113.69 166.93 7.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 109.339 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.458 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 1.2 mpt_? -77.19 -152.7 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.32 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.448 ' NZ ' ' O ' ' A' ' 10' ' ' VAL . 10.4 tmtt? -64.25 165.85 8.86 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.425 1.078 . . . . 0.0 109.298 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.576 HG21 ' CD1' ' A' ' 3' ' ' TRP . 13.1 t . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 109.319 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 1' ' ' PHE . . . . . 1.316 ' N ' ' H2 ' ' A' ' 1' ' ' PHE . 40.6 t80 . . . . . 0 N--CA 1.452 -0.326 0 CA-C-O 120.49 0.186 . . . . 0.0 111.006 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.63 106.43 2.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 1.141 . . . . 0.0 110.335 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' TRP . . . . . 0.565 ' CD1' HG22 ' A' ' 10' ' ' VAL . 33.1 m95 -56.29 147.73 20.32 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.059 -1.089 . . . . 0.0 108.059 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 7.6 mp0 -60.72 -58.35 8.83 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.47 1.106 . . . . 0.0 110.287 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.549 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.4 OUTLIER -99.82 149.86 22.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 110.258 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . 0.408 ' C ' ' O ' ' A' ' 5' ' ' ARG . 54.5 t-20 -39.7 92.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 0.0 109.317 179.948 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . 0.549 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.9 OUTLIER -124.11 167.29 18.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.439 1.087 . . . . 0.0 109.352 179.952 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.453 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 6.7 ttt180 -153.63 170.41 20.92 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.531 1.144 . . . . 0.0 110.31 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.1 tttm 52.91 58.35 5.43 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.42 1.075 . . . . 0.0 109.305 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.565 HG22 ' CD1' ' A' ' 3' ' ' TRP . 45.4 t . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.437 1.086 . . . . 0.0 109.342 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 1' ' ' PHE . . . . . 1.328 ' N ' ' H2 ' ' A' ' 1' ' ' PHE . 75.1 t80 . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.569 0.223 . . . . 0.0 110.983 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -62.19 106.36 0.72 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 110.336 179.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' TRP . . . . . 0.463 ' CD1' HG22 ' A' ' 10' ' ' VAL . 33.6 m95 -57.26 137.05 56.47 Favored 'General case' 0 C--N 1.326 -0.448 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 42.6 tt0 -48.03 -61.42 1.98 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.316 179.931 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.509 ' O ' ' N ' ' A' ' 7' ' ' ILE . 7.9 ptp180 -95.07 146.09 24.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.469 1.105 . . . . 0.0 110.258 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 29.9 t-20 -45.33 92.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.476 1.11 . . . . 0.0 109.277 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . 0.509 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -119.53 163.55 16.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 109.357 179.976 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.46 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 2.6 mtt180 -74.91 -163.77 0.24 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.364 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -49.79 171.53 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.439 1.087 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.463 HG22 ' CD1' ' A' ' 3' ' ' TRP . 71.3 t . . . . . 0 C--N 1.323 -0.547 0 O-C-N 124.478 1.111 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 1' ' ' PHE . . . . . 1.299 ' N ' ' H2 ' ' A' ' 1' ' ' PHE . 60.8 t80 . . . . . 0 N--CA 1.453 -0.314 0 CA-C-O 120.504 0.192 . . . . 0.0 110.995 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' A' ' 4' ' ' GLN . 52.4 mt-30 -66.05 109.25 2.5 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.123 . . . . 0.0 110.322 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' TRP . . . . . 0.415 ' O ' ' C ' ' A' ' 4' ' ' GLN . 28.4 m95 -59.7 87.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 108.044 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 2' ' ' GLN . 38.0 tt0 -37.4 -34.25 0.09 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 110.363 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.483 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.3 OUTLIER -94.17 148.25 22.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 179.967 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . 0.4 ' OD1' ' C ' ' A' ' 6' ' ' ASN . 26.0 t-20 -65.05 72.52 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.107 . . . . 0.0 109.276 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . 0.483 ' N ' ' O ' ' A' ' 5' ' ' ARG . 1.0 OUTLIER -130.96 162.09 39.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 109.333 179.979 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.429 ' N ' HG23 ' A' ' 7' ' ' ILE . 25.5 mtt180 -72.18 165.21 24.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.43 1.081 . . . . 0.0 110.313 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.446 ' CD ' ' N ' ' A' ' 10' ' ' VAL . 1.0 OUTLIER -61.16 170.51 1.63 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.556 1.16 . . . . 0.0 109.3 -179.962 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.446 ' N ' ' CD ' ' A' ' 9' ' ' LYS . 7.5 p . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 0.0 109.225 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 1' ' ' PHE . . . . . 1.317 ' N ' ' H2 ' ' A' ' 1' ' ' PHE . 49.8 t80 . . . . . 0 N--CA 1.452 -0.328 0 CA-C-O 120.5 0.19 . . . . 0.0 110.98 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.7 pt20 -63.75 97.04 0.14 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.113 . . . . 0.0 110.274 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' TRP . . . . . 0.671 ' CD1' ' CG1' ' A' ' 10' ' ' VAL . 32.8 m95 -44.56 122.97 3.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.108 . . . . 0.0 108.045 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 2.1 mp0 -56.43 -70.93 0.1 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.094 . . . . 0.0 110.29 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -87.39 144.07 26.94 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.533 1.145 . . . . 0.0 110.344 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 31.2 t-20 -64.12 81.88 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.539 1.149 . . . . 0.0 109.256 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . 0.47 ' CG2' ' HB ' ' A' ' 10' ' ' VAL . 28.1 mm -67.65 166.04 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.278 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.464 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 0.8 OUTLIER -60.19 82.17 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.459 1.1 . . . . 0.0 110.314 179.961 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 7' ' ' ILE . 9.1 tmtt? 36.41 56.73 1.09 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.564 1.165 . . . . 0.0 109.281 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.671 ' CG1' ' CD1' ' A' ' 3' ' ' TRP . 7.2 p . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.221 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 1' ' ' PHE . . . . . 1.316 ' N ' ' H2 ' ' A' ' 1' ' ' PHE . 29.8 t80 . . . . . 0 N--CA 1.452 -0.361 0 CA-C-O 120.536 0.207 . . . . 0.0 111.051 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -65.13 95.81 0.19 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.397 1.061 . . . . 0.0 110.348 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' TRP . . . . . 0.698 ' CD1' ' CG1' ' A' ' 10' ' ' VAL . 31.1 m95 -42.83 119.49 1.5 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 108.025 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' GLN . . . . . 0.401 ' C ' ' O ' ' A' ' 3' ' ' TRP . 60.5 tt0 -38.76 -79.01 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.56 1.163 . . . . 0.0 110.298 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.473 ' O ' ' N ' ' A' ' 7' ' ' ILE . 4.2 ptp180 -86.05 145.94 26.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.095 . . . . 0.0 110.297 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . 0.41 ' OD1' ' N ' ' A' ' 6' ' ' ASN . 0.7 OUTLIER -55.5 87.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.101 . . . . 0.0 109.275 -179.976 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . 0.491 ' CG2' ' N ' ' A' ' 8' ' ' ARG . 3.0 mm -81.01 165.36 2.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.478 1.111 . . . . 0.0 109.349 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.491 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 37.8 mtt-85 -58.76 -152.23 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 110.326 179.927 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 12.4 mttt -75.06 57.64 0.83 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.315 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.698 ' CG1' ' CD1' ' A' ' 3' ' ' TRP . 3.0 p . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 1' ' ' PHE . . . . . 1.3 ' N ' ' H2 ' ' A' ' 1' ' ' PHE . 58.2 t80 . . . . . 0 N--CA 1.453 -0.283 0 CA-C-O 120.456 0.169 . . . . 0.0 111.03 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 48.9 mm-40 -66.53 108.59 2.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.13 . . . . 0.0 110.247 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 27.0 m95 -58.84 130.54 47.46 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.956 -1.127 . . . . 0.0 107.956 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -61.5 -29.03 69.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.549 1.156 . . . . 0.0 110.276 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.489 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.0 OUTLIER -121.21 163.9 17.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.297 179.972 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . 0.421 ' OD1' ' N ' ' A' ' 6' ' ' ASN . 5.3 p-10 -64.83 72.71 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 109.309 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . 0.489 ' N ' ' O ' ' A' ' 5' ' ' ARG . 2.4 mt -122.34 160.96 23.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.108 . . . . 0.0 109.281 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.438 ' N ' HG23 ' A' ' 7' ' ' ILE . 0.0 OUTLIER -158.0 55.37 0.47 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.543 1.152 . . . . 0.0 110.329 -179.943 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 4.1 mtpp -116.41 45.88 1.7 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.342 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 69.1 t . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 109.287 -179.989 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 1' ' ' PHE . . . . . 1.332 ' N ' ' H2 ' ' A' ' 1' ' ' PHE . 61.7 t80 . . . . . 0 N--CA 1.452 -0.36 0 CA-C-O 120.52 0.2 . . . . 0.0 111.055 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 15.2 mm-40 -64.16 106.55 1.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 0.0 110.331 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 31.9 m95 -56.88 145.79 28.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 108.052 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -79.77 -26.42 40.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 110.306 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.464 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.0 OUTLIER -129.53 156.33 44.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.304 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 54.8 t-20 -66.28 73.25 0.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . 0.464 ' N ' ' O ' ' A' ' 5' ' ' ARG . 3.5 mt -113.71 159.34 13.71 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.407 0 O-C-N 124.444 1.09 . . . . 0.0 109.272 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.409 ' N ' HG23 ' A' ' 7' ' ' ILE . 19.4 ttt85 -52.75 169.19 0.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 0.0 110.263 179.874 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 9.0 tttt -76.45 171.61 14.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 109.245 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 47.4 t . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.356 179.905 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 1' ' ' PHE . . . . . 1.277 ' N ' ' H2 ' ' A' ' 1' ' ' PHE . 60.8 t80 . . . . . 0 N--CA 1.452 -0.33 0 CA-C-O 120.382 0.134 . . . . 0.0 111.033 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.0 mp0 -63.46 106.8 0.98 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.594 1.184 . . . . 0.0 110.288 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 34.3 m95 -58.07 126.92 29.57 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.491 1.119 . . . . 0.0 108.013 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 33.1 tt0 -55.2 -24.85 29.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.443 1.089 . . . . 0.0 110.338 179.961 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.486 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.1 OUTLIER -136.48 156.23 48.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 110.302 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 44.6 t-20 -64.98 73.68 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.455 1.097 . . . . 0.0 109.353 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . 0.486 ' N ' ' O ' ' A' ' 5' ' ' ARG . 3.5 mt -117.35 82.61 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 0.0 109.305 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.442 ' C ' ' O ' ' A' ' 7' ' ' ILE . 0.6 OUTLIER 35.42 -152.3 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.135 . . . . 0.0 110.247 179.989 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.441 ' CG ' ' N ' ' A' ' 10' ' ' VAL . 16.7 tttt -125.37 168.45 13.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 109.298 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.441 ' N ' ' CG ' ' A' ' 9' ' ' LYS . 3.4 p . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 1' ' ' PHE . . . . . 1.308 ' N ' ' H2 ' ' A' ' 1' ' ' PHE . 20.8 t80 . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.478 0.18 . . . . 0.0 111.042 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . 0.548 ' O ' ' CD2' ' A' ' 3' ' ' TRP . 4.9 mp0 -85.72 74.65 10.2 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.581 1.175 . . . . 0.0 110.323 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' TRP . . . . . 0.607 ' HB2' ' CE1' ' A' ' 1' ' ' PHE . 57.9 m95 -152.44 128.22 10.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 108.012 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 25.1 mt-30 -86.6 -53.37 5.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 110.223 -179.937 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.477 ' O ' ' N ' ' A' ' 7' ' ' ILE . 9.5 ptp180 -93.04 146.56 23.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.117 . . . . 0.0 110.244 -179.936 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 26.5 t-20 -52.63 90.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 109.283 179.956 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . 0.477 ' N ' ' O ' ' A' ' 5' ' ' ARG . 2.0 mm -95.73 110.1 23.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 109.263 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.415 ' C ' ' O ' ' A' ' 7' ' ' ILE . 53.0 mtp85 37.79 36.32 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.282 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 41.18 47.7 2.9 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.457 1.098 . . . . 0.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.464 ' CG2' ' O ' ' A' ' 7' ' ' ILE . 87.3 t . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.092 . . . . 0.0 109.358 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 1' ' ' PHE . . . . . 1.293 ' N ' ' H2 ' ' A' ' 1' ' ' PHE . 19.4 t80 . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.466 0.174 . . . . 0.0 111.03 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . 0.556 ' O ' ' CD2' ' A' ' 3' ' ' TRP . 1.4 mt-30 -86.01 74.49 10.11 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.135 . . . . 0.0 110.352 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' TRP . . . . . 0.614 ' HB2' ' CE1' ' A' ' 1' ' ' PHE . 56.4 m95 -152.23 138.46 18.37 Favored 'General case' 0 C--N 1.326 -0.45 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 -179.922 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 5.4 tt0 -98.79 -35.94 9.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 110.32 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.453 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.0 OUTLIER -91.94 146.02 24.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 110.277 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . 0.415 ' OD1' ' N ' ' A' ' 6' ' ' ASN . 0.7 OUTLIER -55.44 89.15 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.262 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . 0.48 ' CG2' ' N ' ' A' ' 8' ' ' ARG . 2.8 mm -91.09 165.3 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.544 1.153 . . . . 0.0 109.271 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.48 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 21.2 mtt180 -53.31 -170.1 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.573 1.171 . . . . 0.0 110.303 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 6.4 mttt -77.21 55.51 1.19 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.289 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.544 HG21 ' CD1' ' A' ' 3' ' ' TRP . 27.9 m . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.59 1.181 . . . . 0.0 109.285 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . 1.321 ' N ' ' H2 ' ' A' ' 1' ' ' PHE . 43.4 t80 . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.476 0.179 . . . . 0.0 111.034 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.0 mm-40 -67.83 108.34 2.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 110.29 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 26.9 m95 -57.93 149.24 23.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 108.037 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -75.96 -64.89 0.99 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.099 . . . . 0.0 110.308 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.496 ' O ' ' N ' ' A' ' 7' ' ' ILE . 3.3 ptp85 -93.29 146.14 23.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 110.296 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . 0.401 ' OD1' ' N ' ' A' ' 6' ' ' ASN . 1.0 OUTLIER -48.97 91.53 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.13 . . . . 0.0 109.278 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . 0.496 ' N ' ' O ' ' A' ' 5' ' ' ARG . 1.3 mm -103.15 164.99 3.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 109.27 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.467 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 8.9 ttm180 -78.59 -73.15 0.34 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 0.0 110.306 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.519 ' CG ' ' N ' ' A' ' 10' ' ' VAL . 1.9 tttm -159.89 164.88 33.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.453 1.096 . . . . 0.0 109.315 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.519 ' N ' ' CG ' ' A' ' 9' ' ' LYS . 3.1 p -121.37 86.56 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -70.44 -24.57 62.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.55 1.156 . . . . 0.0 110.294 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . 1.261 ' HN2' ' N ' ' A' ' 12' ' ' NH2 . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . 1.281 ' N ' ' H2 ' ' A' ' 1' ' ' PHE . 61.4 t80 . . . . . 0 N--CA 1.452 -0.349 0 CA-C-O 120.505 0.193 . . . . 0.0 111.04 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -65.51 106.67 1.48 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.529 1.143 . . . . 0.0 110.231 -179.941 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.576 ' CD1' HG21 ' A' ' 10' ' ' VAL . 32.7 m95 -56.54 131.06 47.64 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -46.3 -59.8 2.71 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 110.328 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.51 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.1 OUTLIER -95.65 146.95 24.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 0.0 110.333 179.99 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -46.22 92.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.421 1.076 . . . . 0.0 109.271 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . 0.51 ' N ' ' O ' ' A' ' 5' ' ' ARG . 1.1 mm -113.69 166.93 7.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 109.339 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.458 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 1.2 mpt_? -77.19 -152.7 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.32 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.448 ' NZ ' ' O ' ' A' ' 10' ' ' VAL . 10.4 tmtt? -64.25 165.85 8.86 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.425 1.078 . . . . 0.0 109.298 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.576 HG21 ' CD1' ' A' ' 3' ' ' TRP . 13.1 t -117.02 155.45 18.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 109.319 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.0 ttm-85 -79.17 53.09 1.4 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 0.0 110.281 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . 1.247 ' HN2' ' N ' ' A' ' 12' ' ' NH2 . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . 1.316 ' N ' ' H2 ' ' A' ' 1' ' ' PHE . 40.6 t80 . . . . . 0 N--CA 1.452 -0.326 0 CA-C-O 120.49 0.186 . . . . 0.0 111.006 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.63 106.43 2.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 1.141 . . . . 0.0 110.335 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.565 ' CD1' HG22 ' A' ' 10' ' ' VAL . 33.1 m95 -56.29 147.73 20.32 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.059 -1.089 . . . . 0.0 108.059 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 7.6 mp0 -60.72 -58.35 8.83 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.47 1.106 . . . . 0.0 110.287 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.549 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.4 OUTLIER -99.82 149.86 22.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 110.258 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . 0.408 ' C ' ' O ' ' A' ' 5' ' ' ARG . 54.5 t-20 -39.7 92.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 0.0 109.317 179.948 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . 0.549 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.9 OUTLIER -124.11 167.29 18.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.439 1.087 . . . . 0.0 109.352 179.952 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.453 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 6.7 ttt180 -153.63 170.41 20.92 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.531 1.144 . . . . 0.0 110.31 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.1 tttm 52.91 58.35 5.43 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.42 1.075 . . . . 0.0 109.305 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.565 HG22 ' CD1' ' A' ' 3' ' ' TRP . 45.4 t -61.12 117.06 2.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.437 1.086 . . . . 0.0 109.342 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.409 ' O ' ' NE ' ' A' ' 11' ' ' ARG . 4.1 ttp180 -79.82 53.09 1.58 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 0.0 110.283 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . 1.255 ' HN2' ' N ' ' A' ' 12' ' ' NH2 . . . . . . . . 0 C--N 1.326 -0.429 0 O-C-N 124.491 1.119 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . 1.328 ' N ' ' H2 ' ' A' ' 1' ' ' PHE . 75.1 t80 . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.569 0.223 . . . . 0.0 110.983 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -62.19 106.36 0.72 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 110.336 179.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.463 ' CD1' HG22 ' A' ' 10' ' ' VAL . 33.6 m95 -57.26 137.05 56.47 Favored 'General case' 0 C--N 1.326 -0.448 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 42.6 tt0 -48.03 -61.42 1.98 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.316 179.931 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.509 ' O ' ' N ' ' A' ' 7' ' ' ILE . 7.9 ptp180 -95.07 146.09 24.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.469 1.105 . . . . 0.0 110.258 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 29.9 t-20 -45.33 92.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.476 1.11 . . . . 0.0 109.277 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . 0.509 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -119.53 163.55 16.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 109.357 179.976 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.46 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 2.6 mtt180 -74.91 -163.77 0.24 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.364 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -49.79 171.53 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.439 1.087 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.463 HG22 ' CD1' ' A' ' 3' ' ' TRP . 71.3 t -106.69 136.37 41.74 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.547 0 O-C-N 124.478 1.111 . . . . 0.0 109.295 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.468 ' O ' ' NE ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -95.13 61.55 2.45 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 110.259 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . 1.23 ' HN2' ' N ' ' A' ' 12' ' ' NH2 . . . . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.518 1.136 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . 1.299 ' N ' ' H2 ' ' A' ' 1' ' ' PHE . 60.8 t80 . . . . . 0 N--CA 1.453 -0.314 0 CA-C-O 120.504 0.192 . . . . 0.0 110.995 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' A' ' 4' ' ' GLN . 52.4 mt-30 -66.05 109.25 2.5 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.123 . . . . 0.0 110.322 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.415 ' O ' ' C ' ' A' ' 4' ' ' GLN . 28.4 m95 -59.7 87.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 108.044 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 2' ' ' GLN . 38.0 tt0 -37.4 -34.25 0.09 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 110.363 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.483 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.3 OUTLIER -94.17 148.25 22.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 179.967 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . 0.4 ' OD1' ' C ' ' A' ' 6' ' ' ASN . 26.0 t-20 -65.05 72.52 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.107 . . . . 0.0 109.276 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . 0.483 ' N ' ' O ' ' A' ' 5' ' ' ARG . 1.0 OUTLIER -130.96 162.09 39.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 109.333 179.979 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.429 ' N ' HG23 ' A' ' 7' ' ' ILE . 25.5 mtt180 -72.18 165.21 24.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.43 1.081 . . . . 0.0 110.313 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.446 ' CD ' ' N ' ' A' ' 10' ' ' VAL . 1.0 OUTLIER -61.16 170.51 1.63 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.556 1.16 . . . . 0.0 109.3 -179.962 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.446 ' N ' ' CD ' ' A' ' 9' ' ' LYS . 7.5 p -126.76 86.57 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 0.0 109.225 -179.945 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.5 tpm_? -78.43 -23.23 46.73 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 0.0 110.257 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . 1.264 ' HN2' ' N ' ' A' ' 12' ' ' NH2 . . . . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.155 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . 1.317 ' N ' ' H2 ' ' A' ' 1' ' ' PHE . 49.8 t80 . . . . . 0 N--CA 1.452 -0.328 0 CA-C-O 120.5 0.19 . . . . 0.0 110.98 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.7 pt20 -63.75 97.04 0.14 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.113 . . . . 0.0 110.274 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.671 ' CD1' ' CG1' ' A' ' 10' ' ' VAL . 32.8 m95 -44.56 122.97 3.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.108 . . . . 0.0 108.045 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 2.1 mp0 -56.43 -70.93 0.1 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.094 . . . . 0.0 110.29 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -87.39 144.07 26.94 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.533 1.145 . . . . 0.0 110.344 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 31.2 t-20 -64.12 81.88 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.539 1.149 . . . . 0.0 109.256 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . 0.47 ' CG2' ' HB ' ' A' ' 10' ' ' VAL . 28.1 mm -67.65 166.04 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.278 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.464 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 0.8 OUTLIER -60.19 82.17 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.459 1.1 . . . . 0.0 110.314 179.961 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 7' ' ' ILE . 9.1 tmtt? 36.41 56.73 1.09 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.564 1.165 . . . . 0.0 109.281 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.671 ' CG1' ' CD1' ' A' ' 3' ' ' TRP . 7.2 p -70.5 60.73 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.221 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.422 ' N ' ' O ' ' A' ' 9' ' ' LYS . 1.7 tpm_? -70.3 -19.47 63.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.157 . . . . 0.0 110.367 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . 1.256 ' HN2' ' N ' ' A' ' 12' ' ' NH2 . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . 1.316 ' N ' ' H2 ' ' A' ' 1' ' ' PHE . 29.8 t80 . . . . . 0 N--CA 1.452 -0.361 0 CA-C-O 120.536 0.207 . . . . 0.0 111.051 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -65.13 95.81 0.19 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.397 1.061 . . . . 0.0 110.348 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.698 ' CD1' ' CG1' ' A' ' 10' ' ' VAL . 31.1 m95 -42.83 119.49 1.5 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 108.025 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . 0.401 ' C ' ' O ' ' A' ' 3' ' ' TRP . 60.5 tt0 -38.76 -79.01 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.56 1.163 . . . . 0.0 110.298 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.473 ' O ' ' N ' ' A' ' 7' ' ' ILE . 4.2 ptp180 -86.05 145.94 26.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.095 . . . . 0.0 110.297 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . 0.41 ' OD1' ' N ' ' A' ' 6' ' ' ASN . 0.7 OUTLIER -55.5 87.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.101 . . . . 0.0 109.275 -179.976 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . 0.491 ' CG2' ' N ' ' A' ' 8' ' ' ARG . 3.0 mm -81.01 165.36 2.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.478 1.111 . . . . 0.0 109.349 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.491 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 37.8 mtt-85 -58.76 -152.23 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 110.326 179.927 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 12.4 mttt -75.06 57.64 0.83 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.315 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.698 ' CG1' ' CD1' ' A' ' 3' ' ' TRP . 3.0 p -89.7 -167.57 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.435 ' H ' ' CG2' ' A' ' 10' ' ' VAL . 17.1 ttp180 -73.39 56.69 0.5 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.439 1.087 . . . . 0.0 110.353 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . 1.26 ' HN2' ' N ' ' A' ' 12' ' ' NH2 . . . . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . 1.3 ' N ' ' H2 ' ' A' ' 1' ' ' PHE . 58.2 t80 . . . . . 0 N--CA 1.453 -0.283 0 CA-C-O 120.456 0.169 . . . . 0.0 111.03 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 48.9 mm-40 -66.53 108.59 2.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.13 . . . . 0.0 110.247 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 27.0 m95 -58.84 130.54 47.46 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.956 -1.127 . . . . 0.0 107.956 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -61.5 -29.03 69.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.549 1.156 . . . . 0.0 110.276 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.489 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.0 OUTLIER -121.21 163.9 17.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.297 179.972 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . 0.421 ' OD1' ' N ' ' A' ' 6' ' ' ASN . 5.3 p-10 -64.83 72.71 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 109.309 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . 0.489 ' N ' ' O ' ' A' ' 5' ' ' ARG . 2.4 mt -122.34 160.96 23.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.108 . . . . 0.0 109.281 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.438 ' N ' HG23 ' A' ' 7' ' ' ILE . 0.0 OUTLIER -158.0 55.37 0.47 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.543 1.152 . . . . 0.0 110.329 -179.943 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 4.1 mtpp -116.41 45.88 1.7 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.342 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 69.1 t -146.0 136.75 18.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 109.287 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 23.7 ttp180 -79.9 53.11 1.6 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 110.242 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . 1.253 ' HN2' ' N ' ' A' ' 12' ' ' NH2 . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.551 1.157 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . 1.332 ' N ' ' H2 ' ' A' ' 1' ' ' PHE . 61.7 t80 . . . . . 0 N--CA 1.452 -0.36 0 CA-C-O 120.52 0.2 . . . . 0.0 111.055 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 15.2 mm-40 -64.16 106.55 1.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 0.0 110.331 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 31.9 m95 -56.88 145.79 28.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 108.052 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -79.77 -26.42 40.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 110.306 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.464 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.0 OUTLIER -129.53 156.33 44.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.304 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 54.8 t-20 -66.28 73.25 0.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . 0.464 ' N ' ' O ' ' A' ' 5' ' ' ARG . 3.5 mt -113.71 159.34 13.71 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.407 0 O-C-N 124.444 1.09 . . . . 0.0 109.272 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.409 ' N ' HG23 ' A' ' 7' ' ' ILE . 19.4 ttt85 -52.75 169.19 0.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 0.0 110.263 179.874 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 9.0 tttt -76.45 171.61 14.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 109.245 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 47.4 t -93.14 84.88 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.356 179.905 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.38 -21.28 64.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 110.329 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . 1.234 ' HN2' ' N ' ' A' ' 12' ' ' NH2 . . . . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . 1.277 ' N ' ' H2 ' ' A' ' 1' ' ' PHE . 60.8 t80 . . . . . 0 N--CA 1.452 -0.33 0 CA-C-O 120.382 0.134 . . . . 0.0 111.033 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.0 mp0 -63.46 106.8 0.98 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.594 1.184 . . . . 0.0 110.288 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 34.3 m95 -58.07 126.92 29.57 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.491 1.119 . . . . 0.0 108.013 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 33.1 tt0 -55.2 -24.85 29.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.443 1.089 . . . . 0.0 110.338 179.961 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.486 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.1 OUTLIER -136.48 156.23 48.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 110.302 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 44.6 t-20 -64.98 73.68 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.455 1.097 . . . . 0.0 109.353 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . 0.486 ' N ' ' O ' ' A' ' 5' ' ' ARG . 3.5 mt -117.35 82.61 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 0.0 109.305 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.442 ' C ' ' O ' ' A' ' 7' ' ' ILE . 0.6 OUTLIER 35.42 -152.3 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.135 . . . . 0.0 110.247 179.989 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.441 ' CG ' ' N ' ' A' ' 10' ' ' VAL . 16.7 tttt -125.37 168.45 13.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 109.298 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.441 ' N ' ' CG ' ' A' ' 9' ' ' LYS . 3.4 p -127.72 91.63 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 23.0 tpp85 -74.12 -25.69 59.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.319 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . 1.252 ' HN2' ' N ' ' A' ' 12' ' ' NH2 . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.439 1.087 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . 1.308 ' N ' ' H2 ' ' A' ' 1' ' ' PHE . 20.8 t80 . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.478 0.18 . . . . 0.0 111.042 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.548 ' O ' ' CD2' ' A' ' 3' ' ' TRP . 4.9 mp0 -85.72 74.65 10.2 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.581 1.175 . . . . 0.0 110.323 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.607 ' HB2' ' CE1' ' A' ' 1' ' ' PHE . 57.9 m95 -152.44 128.22 10.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 108.012 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 25.1 mt-30 -86.6 -53.37 5.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 110.223 -179.937 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.477 ' O ' ' N ' ' A' ' 7' ' ' ILE . 9.5 ptp180 -93.04 146.56 23.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.117 . . . . 0.0 110.244 -179.936 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 26.5 t-20 -52.63 90.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 109.283 179.956 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . 0.477 ' N ' ' O ' ' A' ' 5' ' ' ARG . 2.0 mm -95.73 110.1 23.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 109.263 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.415 ' C ' ' O ' ' A' ' 7' ' ' ILE . 53.0 mtp85 37.79 36.32 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.282 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 41.18 47.7 2.9 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.457 1.098 . . . . 0.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.464 ' CG2' ' O ' ' A' ' 7' ' ' ILE . 87.3 t -68.94 108.4 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.092 . . . . 0.0 109.358 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.405 ' O ' ' NE ' ' A' ' 11' ' ' ARG . 4.6 ttp180 -79.17 53.74 1.52 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 110.34 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . 1.261 ' HN2' ' N ' ' A' ' 12' ' ' NH2 . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . 1.293 ' N ' ' H2 ' ' A' ' 1' ' ' PHE . 19.4 t80 . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.466 0.174 . . . . 0.0 111.03 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.556 ' O ' ' CD2' ' A' ' 3' ' ' TRP . 1.4 mt-30 -86.01 74.49 10.11 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.135 . . . . 0.0 110.352 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.614 ' HB2' ' CE1' ' A' ' 1' ' ' PHE . 56.4 m95 -152.23 138.46 18.37 Favored 'General case' 0 C--N 1.326 -0.45 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 -179.922 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 5.4 tt0 -98.79 -35.94 9.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 110.32 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.453 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.0 OUTLIER -91.94 146.02 24.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 110.277 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . 0.415 ' OD1' ' N ' ' A' ' 6' ' ' ASN . 0.7 OUTLIER -55.44 89.15 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.262 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . 0.48 ' CG2' ' N ' ' A' ' 8' ' ' ARG . 2.8 mm -91.09 165.3 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.544 1.153 . . . . 0.0 109.271 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.48 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 21.2 mtt180 -53.31 -170.1 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.573 1.171 . . . . 0.0 110.303 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 6.4 mttt -77.21 55.51 1.19 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.289 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.544 HG21 ' CD1' ' A' ' 3' ' ' TRP . 27.9 m -70.95 99.24 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.59 1.181 . . . . 0.0 109.285 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.0 tpm_? -79.85 53.01 1.57 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.495 1.122 . . . . 0.0 110.277 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . 1.229 ' HN2' ' N ' ' A' ' 12' ' ' NH2 . . . . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 43.4 t80 . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.476 0.179 . . . . 0.0 111.034 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.0 mm-40 -67.83 108.34 2.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 110.29 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 26.9 m95 -57.93 149.24 23.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 108.037 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -75.96 -64.89 0.99 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.099 . . . . 0.0 110.308 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.496 ' O ' ' N ' ' A' ' 7' ' ' ILE . 3.3 ptp85 -93.29 146.14 23.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 110.296 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 6' ' ' ASN . . . . . 0.401 ' OD1' ' N ' ' A' ' 6' ' ' ASN . 1.0 OUTLIER -48.97 91.53 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.13 . . . . 0.0 109.278 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.496 ' N ' ' O ' ' A' ' 5' ' ' ARG . 1.3 mm -103.15 164.99 3.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 109.27 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.47 ' N ' HG22 ' A' ' 7' ' ' ILE . 8.9 ttm180 -78.59 -73.15 0.34 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 0.0 110.306 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.519 ' CG ' ' N ' ' A' ' 10' ' ' VAL . 1.9 tttm -159.89 164.88 33.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.453 1.096 . . . . 0.0 109.315 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.519 ' N ' ' CG ' ' A' ' 9' ' ' LYS . 3.1 p . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 61.4 t80 . . . . . 0 N--CA 1.452 -0.349 0 CA-C-O 120.505 0.193 . . . . 0.0 111.04 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -65.51 106.67 1.48 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.529 1.143 . . . . 0.0 110.231 -179.941 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 3' ' ' TRP . . . . . 0.861 ' CD1' HG22 ' A' ' 10' ' ' VAL . 32.7 m95 -56.54 131.06 47.64 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -46.3 -59.8 2.71 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 110.328 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.51 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.1 OUTLIER -95.65 146.95 24.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 0.0 110.333 179.99 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -46.22 92.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.421 1.076 . . . . 0.0 109.271 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.526 HG22 ' N ' ' A' ' 8' ' ' ARG . 1.1 mm -113.69 166.93 7.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 109.339 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.526 ' N ' HG22 ' A' ' 7' ' ' ILE . 1.2 mpt_? -77.19 -152.7 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.32 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.401 ' NZ ' ' O ' ' A' ' 10' ' ' VAL . 10.4 tmtt? -64.25 165.85 8.86 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.425 1.078 . . . . 0.0 109.298 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.861 HG22 ' CD1' ' A' ' 3' ' ' TRP . 13.1 t . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 109.319 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 40.6 t80 . . . . . 0 N--CA 1.452 -0.326 0 CA-C-O 120.49 0.186 . . . . 0.0 111.006 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.63 106.43 2.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 1.141 . . . . 0.0 110.335 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 3' ' ' TRP . . . . . 0.955 ' CD1' HG22 ' A' ' 10' ' ' VAL . 33.1 m95 -56.29 147.73 20.32 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.059 -1.089 . . . . 0.0 108.059 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 7.6 mp0 -60.72 -58.35 8.83 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.47 1.106 . . . . 0.0 110.287 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.549 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.4 OUTLIER -99.82 149.86 22.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 110.258 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 6' ' ' ASN . . . . . 0.408 ' C ' ' O ' ' A' ' 5' ' ' ARG . 54.5 t-20 -39.7 92.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 0.0 109.317 179.948 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.549 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.9 OUTLIER -124.11 167.29 18.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.439 1.087 . . . . 0.0 109.352 179.952 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.535 ' N ' HG22 ' A' ' 7' ' ' ILE . 6.7 ttt180 -153.63 170.41 20.92 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.531 1.144 . . . . 0.0 110.31 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.1 tttm 52.91 58.35 5.43 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.42 1.075 . . . . 0.0 109.305 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.955 HG22 ' CD1' ' A' ' 3' ' ' TRP . 45.4 t . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.437 1.086 . . . . 0.0 109.342 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 75.1 t80 . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.569 0.223 . . . . 0.0 110.983 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -62.19 106.36 0.72 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 110.336 179.95 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 3' ' ' TRP . . . . . 0.981 ' NE1' HG22 ' A' ' 10' ' ' VAL . 33.6 m95 -57.26 137.05 56.47 Favored 'General case' 0 C--N 1.326 -0.448 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 42.6 tt0 -48.03 -61.42 1.98 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.316 179.931 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.509 ' O ' ' N ' ' A' ' 7' ' ' ILE . 7.9 ptp180 -95.07 146.09 24.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.469 1.105 . . . . 0.0 110.258 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 29.9 t-20 -45.33 92.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.476 1.11 . . . . 0.0 109.277 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.509 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -119.53 163.55 16.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 109.357 179.976 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.46 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 2.6 mtt180 -74.91 -163.77 0.24 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.364 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -49.79 171.53 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.439 1.087 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.981 HG22 ' NE1' ' A' ' 3' ' ' TRP . 71.3 t . . . . . 0 C--N 1.323 -0.547 0 O-C-N 124.478 1.111 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 60.8 t80 . . . . . 0 N--CA 1.453 -0.314 0 CA-C-O 120.504 0.192 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 2' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' A' ' 4' ' ' GLN . 52.4 mt-30 -66.05 109.25 2.5 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.123 . . . . 0.0 110.322 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 3' ' ' TRP . . . . . 0.415 ' O ' ' C ' ' A' ' 4' ' ' GLN . 28.4 m95 -59.7 87.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 108.044 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 4' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 2' ' ' GLN . 38.0 tt0 -37.4 -34.25 0.09 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 110.363 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.483 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.3 OUTLIER -94.17 148.25 22.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 179.967 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 6' ' ' ASN . . . . . 0.4 ' OD1' ' C ' ' A' ' 6' ' ' ASN . 26.0 t-20 -65.05 72.52 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.107 . . . . 0.0 109.276 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.483 ' N ' ' O ' ' A' ' 5' ' ' ARG . 1.0 OUTLIER -130.96 162.09 39.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 109.333 179.979 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.427 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 25.5 mtt180 -72.18 165.21 24.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.43 1.081 . . . . 0.0 110.313 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.446 ' CD ' ' N ' ' A' ' 10' ' ' VAL . 1.0 OUTLIER -61.16 170.51 1.63 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.556 1.16 . . . . 0.0 109.3 -179.962 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.475 ' O ' HG13 ' A' ' 10' ' ' VAL . 7.5 p . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 0.0 109.225 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 49.8 t80 . . . . . 0 N--CA 1.452 -0.328 0 CA-C-O 120.5 0.19 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.7 pt20 -63.75 97.04 0.14 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.113 . . . . 0.0 110.274 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 3' ' ' TRP . . . . . 0.717 ' CD1' HG13 ' A' ' 10' ' ' VAL . 32.8 m95 -44.56 122.97 3.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.108 . . . . 0.0 108.045 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 2.1 mp0 -56.43 -70.93 0.1 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.094 . . . . 0.0 110.29 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.416 ' CD ' HD11 ' A' ' 7' ' ' ILE . 0.8 OUTLIER -87.39 144.07 26.94 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.533 1.145 . . . . 0.0 110.344 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 31.2 t-20 -64.12 81.88 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.539 1.149 . . . . 0.0 109.256 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.499 HG22 ' N ' ' A' ' 8' ' ' ARG . 28.1 mm -67.65 166.04 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.278 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.499 ' N ' HG22 ' A' ' 7' ' ' ILE . 0.8 OUTLIER -60.19 82.17 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.459 1.1 . . . . 0.0 110.314 179.961 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 7' ' ' ILE . 9.1 tmtt? 36.41 56.73 1.09 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.564 1.165 . . . . 0.0 109.281 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.717 HG13 ' CD1' ' A' ' 3' ' ' TRP . 7.2 p . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.221 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 29.8 t80 . . . . . 0 N--CA 1.452 -0.361 0 CA-C-O 120.536 0.207 . . . . 0.0 111.051 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -65.13 95.81 0.19 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.397 1.061 . . . . 0.0 110.348 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 3' ' ' TRP . . . . . 0.757 ' CD1' HG13 ' A' ' 10' ' ' VAL . 31.1 m95 -42.83 119.49 1.5 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 108.025 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 4' ' ' GLN . . . . . 0.401 ' C ' ' O ' ' A' ' 3' ' ' TRP . 60.5 tt0 -38.76 -79.01 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.56 1.163 . . . . 0.0 110.298 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.473 ' O ' ' N ' ' A' ' 7' ' ' ILE . 4.2 ptp180 -86.05 145.94 26.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.095 . . . . 0.0 110.297 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 6' ' ' ASN . . . . . 0.41 ' OD1' ' N ' ' A' ' 6' ' ' ASN . 0.7 OUTLIER -55.5 87.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.101 . . . . 0.0 109.275 -179.976 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.491 ' CG2' ' N ' ' A' ' 8' ' ' ARG . 3.0 mm -81.01 165.36 2.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.478 1.111 . . . . 0.0 109.349 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.491 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 37.8 mtt-85 -58.76 -152.23 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 110.326 179.927 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 12.4 mttt -75.06 57.64 0.83 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.315 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.757 HG13 ' CD1' ' A' ' 3' ' ' TRP . 3.0 p . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 58.2 t80 . . . . . 0 N--CA 1.453 -0.283 0 CA-C-O 120.456 0.169 . . . . 0.0 111.03 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 48.9 mm-40 -66.53 108.59 2.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.13 . . . . 0.0 110.247 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 27.0 m95 -58.84 130.54 47.46 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.956 -1.127 . . . . 0.0 107.956 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -61.5 -29.03 69.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.549 1.156 . . . . 0.0 110.276 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.489 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.0 OUTLIER -121.21 163.9 17.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.297 179.972 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 6' ' ' ASN . . . . . 0.421 ' N ' ' OD1' ' A' ' 6' ' ' ASN . 5.3 p-10 -64.83 72.71 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 109.309 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.489 ' N ' ' O ' ' A' ' 5' ' ' ARG . 2.4 mt -122.34 160.96 23.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.108 . . . . 0.0 109.281 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.424 ' N ' HG22 ' A' ' 7' ' ' ILE . 0.0 OUTLIER -158.0 55.37 0.47 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.543 1.152 . . . . 0.0 110.329 -179.943 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 4.1 mtpp -116.41 45.88 1.7 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.342 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 69.1 t . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 109.287 -179.989 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 61.7 t80 . . . . . 0 N--CA 1.452 -0.36 0 CA-C-O 120.52 0.2 . . . . 0.0 111.055 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 15.2 mm-40 -64.16 106.55 1.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 0.0 110.331 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 3' ' ' TRP . . . . . 0.596 ' HE1' HG23 ' A' ' 10' ' ' VAL . 31.9 m95 -56.88 145.79 28.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 108.052 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -79.77 -26.42 40.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 110.306 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.464 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.0 OUTLIER -129.53 156.33 44.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.304 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 54.8 t-20 -66.28 73.25 0.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.464 ' N ' ' O ' ' A' ' 5' ' ' ARG . 3.5 mt -113.71 159.34 13.71 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.407 0 O-C-N 124.444 1.09 . . . . 0.0 109.272 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 19.4 ttt85 -52.75 169.19 0.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 0.0 110.263 179.874 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.403 ' CG ' ' H ' ' A' ' 10' ' ' VAL . 9.0 tttt -76.45 171.61 14.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 109.245 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.596 HG23 ' HE1' ' A' ' 3' ' ' TRP . 47.4 t . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.356 179.905 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 60.8 t80 . . . . . 0 N--CA 1.452 -0.33 0 CA-C-O 120.382 0.134 . . . . 0.0 111.033 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.0 mp0 -63.46 106.8 0.98 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.594 1.184 . . . . 0.0 110.288 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 34.3 m95 -58.07 126.92 29.57 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.491 1.119 . . . . 0.0 108.013 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 33.1 tt0 -55.2 -24.85 29.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.443 1.089 . . . . 0.0 110.338 179.961 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.486 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.1 OUTLIER -136.48 156.23 48.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 110.302 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 44.6 t-20 -64.98 73.68 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.455 1.097 . . . . 0.0 109.353 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.486 ' N ' ' O ' ' A' ' 5' ' ' ARG . 3.5 mt -117.35 82.61 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 0.0 109.305 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.442 ' C ' ' O ' ' A' ' 7' ' ' ILE . 0.6 OUTLIER 35.42 -152.3 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.135 . . . . 0.0 110.247 179.989 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.441 ' CG ' ' N ' ' A' ' 10' ' ' VAL . 16.7 tttt -125.37 168.45 13.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 109.298 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.441 ' N ' ' CG ' ' A' ' 9' ' ' LYS . 3.4 p . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 1' ' ' PHE . . . . . 0.636 ' CD2' ' O ' ' A' ' 1' ' ' PHE . 20.8 t80 . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.478 0.18 . . . . 0.0 111.042 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 2' ' ' GLN . . . . . 0.548 ' O ' ' CD2' ' A' ' 3' ' ' TRP . 4.9 mp0 -85.72 74.65 10.2 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.581 1.175 . . . . 0.0 110.323 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 3' ' ' TRP . . . . . 0.607 ' HB2' ' CE1' ' A' ' 1' ' ' PHE . 57.9 m95 -152.44 128.22 10.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 108.012 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 25.1 mt-30 -86.6 -53.37 5.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 110.223 -179.937 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.477 ' O ' ' N ' ' A' ' 7' ' ' ILE . 9.5 ptp180 -93.04 146.56 23.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.117 . . . . 0.0 110.244 -179.936 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 26.5 t-20 -52.63 90.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 109.283 179.956 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.948 ' O ' HG23 ' A' ' 10' ' ' VAL . 2.0 mm -95.73 110.1 23.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 109.263 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.415 ' C ' ' O ' ' A' ' 7' ' ' ILE . 53.0 mtp85 37.79 36.32 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.282 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 41.18 47.7 2.9 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.457 1.098 . . . . 0.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.948 HG23 ' O ' ' A' ' 7' ' ' ILE . 87.3 t . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.092 . . . . 0.0 109.358 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 1' ' ' PHE . . . . . 0.632 ' CD2' ' O ' ' A' ' 1' ' ' PHE . 19.4 t80 . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.466 0.174 . . . . 0.0 111.03 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 2' ' ' GLN . . . . . 0.556 ' O ' ' CD2' ' A' ' 3' ' ' TRP . 1.4 mt-30 -86.01 74.49 10.11 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.135 . . . . 0.0 110.352 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 3' ' ' TRP . . . . . 0.651 ' CD1' HG21 ' A' ' 10' ' ' VAL . 56.4 m95 -152.23 138.46 18.37 Favored 'General case' 0 C--N 1.326 -0.45 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 -179.922 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 5.4 tt0 -98.79 -35.94 9.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 110.32 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.453 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.0 OUTLIER -91.94 146.02 24.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 110.277 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 6' ' ' ASN . . . . . 0.415 ' OD1' ' N ' ' A' ' 6' ' ' ASN . 0.7 OUTLIER -55.44 89.15 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.262 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.48 ' CG2' ' N ' ' A' ' 8' ' ' ARG . 2.8 mm -91.09 165.3 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.544 1.153 . . . . 0.0 109.271 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.48 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 21.2 mtt180 -53.31 -170.1 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.573 1.171 . . . . 0.0 110.303 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 6.4 mttt -77.21 55.51 1.19 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.289 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.651 HG21 ' CD1' ' A' ' 3' ' ' TRP . 27.9 m . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.59 1.181 . . . . 0.0 109.285 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 43.4 t80 . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.476 0.179 . . . . 0.0 111.034 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.0 mm-40 -67.83 108.34 2.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 110.29 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 26.9 m95 -57.93 149.24 23.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 108.037 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -75.96 -64.89 0.99 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.099 . . . . 0.0 110.308 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.496 ' O ' ' N ' ' A' ' 7' ' ' ILE . 3.3 ptp85 -93.29 146.14 23.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 110.296 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ASN . . . . . 0.401 ' OD1' ' N ' ' A' ' 6' ' ' ASN . 1.0 OUTLIER -48.97 91.53 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.13 . . . . 0.0 109.278 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.496 ' N ' ' O ' ' A' ' 5' ' ' ARG . 1.3 mm -103.15 164.99 3.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 109.27 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.47 ' N ' HG22 ' A' ' 7' ' ' ILE . 8.9 ttm180 -78.59 -73.15 0.34 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 0.0 110.306 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.519 ' CG ' ' N ' ' A' ' 10' ' ' VAL . 1.9 tttm -159.89 164.88 33.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.453 1.096 . . . . 0.0 109.315 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.519 ' N ' ' CG ' ' A' ' 9' ' ' LYS . 3.1 p -121.37 86.56 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -70.44 -24.57 62.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.55 1.156 . . . . 0.0 110.294 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 61.4 t80 . . . . . 0 N--CA 1.452 -0.349 0 CA-C-O 120.505 0.193 . . . . 0.0 111.04 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -65.51 106.67 1.48 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.529 1.143 . . . . 0.0 110.231 -179.941 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.861 ' CD1' HG22 ' A' ' 10' ' ' VAL . 32.7 m95 -56.54 131.06 47.64 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -46.3 -59.8 2.71 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 110.328 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.51 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.1 OUTLIER -95.65 146.95 24.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 0.0 110.333 179.99 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -46.22 92.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.421 1.076 . . . . 0.0 109.271 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.526 HG22 ' N ' ' A' ' 8' ' ' ARG . 1.1 mm -113.69 166.93 7.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 109.339 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.526 ' N ' HG22 ' A' ' 7' ' ' ILE . 1.2 mpt_? -77.19 -152.7 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.32 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.401 ' NZ ' ' O ' ' A' ' 10' ' ' VAL . 10.4 tmtt? -64.25 165.85 8.86 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.425 1.078 . . . . 0.0 109.298 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.861 HG22 ' CD1' ' A' ' 3' ' ' TRP . 13.1 t -117.02 155.45 18.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 109.319 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.0 ttm-85 -79.17 53.09 1.4 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 0.0 110.281 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 40.6 t80 . . . . . 0 N--CA 1.452 -0.326 0 CA-C-O 120.49 0.186 . . . . 0.0 111.006 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.63 106.43 2.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 1.141 . . . . 0.0 110.335 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.955 ' CD1' HG22 ' A' ' 10' ' ' VAL . 33.1 m95 -56.29 147.73 20.32 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.059 -1.089 . . . . 0.0 108.059 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 7.6 mp0 -60.72 -58.35 8.83 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.47 1.106 . . . . 0.0 110.287 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.549 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.4 OUTLIER -99.82 149.86 22.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 110.258 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ASN . . . . . 0.408 ' C ' ' O ' ' A' ' 5' ' ' ARG . 54.5 t-20 -39.7 92.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 0.0 109.317 179.948 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.549 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.9 OUTLIER -124.11 167.29 18.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.439 1.087 . . . . 0.0 109.352 179.952 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.535 ' N ' HG22 ' A' ' 7' ' ' ILE . 6.7 ttt180 -153.63 170.41 20.92 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.531 1.144 . . . . 0.0 110.31 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.1 tttm 52.91 58.35 5.43 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.42 1.075 . . . . 0.0 109.305 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.955 HG22 ' CD1' ' A' ' 3' ' ' TRP . 45.4 t -61.12 117.06 2.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.437 1.086 . . . . 0.0 109.342 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.409 ' O ' ' NE ' ' A' ' 11' ' ' ARG . 4.1 ttp180 -79.82 53.09 1.58 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 0.0 110.283 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.429 0 O-C-N 124.491 1.119 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 75.1 t80 . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.569 0.223 . . . . 0.0 110.983 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -62.19 106.36 0.72 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 110.336 179.95 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.981 ' NE1' HG22 ' A' ' 10' ' ' VAL . 33.6 m95 -57.26 137.05 56.47 Favored 'General case' 0 C--N 1.326 -0.448 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 42.6 tt0 -48.03 -61.42 1.98 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.316 179.931 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.509 ' O ' ' N ' ' A' ' 7' ' ' ILE . 7.9 ptp180 -95.07 146.09 24.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.469 1.105 . . . . 0.0 110.258 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 29.9 t-20 -45.33 92.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.476 1.11 . . . . 0.0 109.277 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.509 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -119.53 163.55 16.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 109.357 179.976 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.46 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 2.6 mtt180 -74.91 -163.77 0.24 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.364 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -49.79 171.53 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.439 1.087 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.981 HG22 ' NE1' ' A' ' 3' ' ' TRP . 71.3 t -106.69 136.37 41.74 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.547 0 O-C-N 124.478 1.111 . . . . 0.0 109.295 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.468 ' NE ' ' O ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -95.13 61.55 2.45 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 110.259 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.518 1.136 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 60.8 t80 . . . . . 0 N--CA 1.453 -0.314 0 CA-C-O 120.504 0.192 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' A' ' 4' ' ' GLN . 52.4 mt-30 -66.05 109.25 2.5 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.123 . . . . 0.0 110.322 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.415 ' O ' ' C ' ' A' ' 4' ' ' GLN . 28.4 m95 -59.7 87.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 108.044 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 2' ' ' GLN . 38.0 tt0 -37.4 -34.25 0.09 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 110.363 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.483 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.3 OUTLIER -94.17 148.25 22.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 179.967 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ASN . . . . . 0.4 ' OD1' ' C ' ' A' ' 6' ' ' ASN . 26.0 t-20 -65.05 72.52 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.107 . . . . 0.0 109.276 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.483 ' N ' ' O ' ' A' ' 5' ' ' ARG . 1.0 OUTLIER -130.96 162.09 39.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 109.333 179.979 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.427 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 25.5 mtt180 -72.18 165.21 24.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.43 1.081 . . . . 0.0 110.313 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.446 ' CD ' ' N ' ' A' ' 10' ' ' VAL . 1.0 OUTLIER -61.16 170.51 1.63 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.556 1.16 . . . . 0.0 109.3 -179.962 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.475 ' O ' HG13 ' A' ' 10' ' ' VAL . 7.5 p -126.76 86.57 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 0.0 109.225 -179.945 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.5 tpm_? -78.43 -23.23 46.73 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 0.0 110.257 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.155 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 49.8 t80 . . . . . 0 N--CA 1.452 -0.328 0 CA-C-O 120.5 0.19 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.7 pt20 -63.75 97.04 0.14 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.113 . . . . 0.0 110.274 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.717 ' CD1' HG13 ' A' ' 10' ' ' VAL . 32.8 m95 -44.56 122.97 3.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.108 . . . . 0.0 108.045 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 2.1 mp0 -56.43 -70.93 0.1 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.094 . . . . 0.0 110.29 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.416 ' CD ' HD11 ' A' ' 7' ' ' ILE . 0.8 OUTLIER -87.39 144.07 26.94 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.533 1.145 . . . . 0.0 110.344 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 31.2 t-20 -64.12 81.88 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.539 1.149 . . . . 0.0 109.256 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.499 HG22 ' N ' ' A' ' 8' ' ' ARG . 28.1 mm -67.65 166.04 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.278 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.499 ' N ' HG22 ' A' ' 7' ' ' ILE . 0.8 OUTLIER -60.19 82.17 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.459 1.1 . . . . 0.0 110.314 179.961 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 7' ' ' ILE . 9.1 tmtt? 36.41 56.73 1.09 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.564 1.165 . . . . 0.0 109.281 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.717 HG13 ' CD1' ' A' ' 3' ' ' TRP . 7.2 p -70.5 60.73 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.221 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.422 ' N ' ' O ' ' A' ' 9' ' ' LYS . 1.7 tpm_? -70.3 -19.47 63.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.157 . . . . 0.0 110.367 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 29.8 t80 . . . . . 0 N--CA 1.452 -0.361 0 CA-C-O 120.536 0.207 . . . . 0.0 111.051 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -65.13 95.81 0.19 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.397 1.061 . . . . 0.0 110.348 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.757 ' CD1' HG13 ' A' ' 10' ' ' VAL . 31.1 m95 -42.83 119.49 1.5 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 108.025 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' GLN . . . . . 0.401 ' C ' ' O ' ' A' ' 3' ' ' TRP . 60.5 tt0 -38.76 -79.01 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.56 1.163 . . . . 0.0 110.298 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.473 ' O ' ' N ' ' A' ' 7' ' ' ILE . 4.2 ptp180 -86.05 145.94 26.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.095 . . . . 0.0 110.297 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ASN . . . . . 0.41 ' OD1' ' N ' ' A' ' 6' ' ' ASN . 0.7 OUTLIER -55.5 87.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.101 . . . . 0.0 109.275 -179.976 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.491 ' CG2' ' N ' ' A' ' 8' ' ' ARG . 3.0 mm -81.01 165.36 2.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.478 1.111 . . . . 0.0 109.349 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.491 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 37.8 mtt-85 -58.76 -152.23 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 110.326 179.927 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 12.4 mttt -75.06 57.64 0.83 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.315 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.808 HG22 ' H ' ' A' ' 11' ' ' ARG . 3.0 p -89.7 -167.57 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.808 ' H ' HG22 ' A' ' 10' ' ' VAL . 17.1 ttp180 -73.39 56.69 0.5 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.439 1.087 . . . . 0.0 110.353 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 58.2 t80 . . . . . 0 N--CA 1.453 -0.283 0 CA-C-O 120.456 0.169 . . . . 0.0 111.03 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 48.9 mm-40 -66.53 108.59 2.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.13 . . . . 0.0 110.247 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 27.0 m95 -58.84 130.54 47.46 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.956 -1.127 . . . . 0.0 107.956 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -61.5 -29.03 69.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.549 1.156 . . . . 0.0 110.276 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.489 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.0 OUTLIER -121.21 163.9 17.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.297 179.972 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ASN . . . . . 0.421 ' N ' ' OD1' ' A' ' 6' ' ' ASN . 5.3 p-10 -64.83 72.71 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 109.309 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.489 ' N ' ' O ' ' A' ' 5' ' ' ARG . 2.4 mt -122.34 160.96 23.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.108 . . . . 0.0 109.281 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.424 ' N ' HG22 ' A' ' 7' ' ' ILE . 0.0 OUTLIER -158.0 55.37 0.47 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.543 1.152 . . . . 0.0 110.329 -179.943 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 4.1 mtpp -116.41 45.88 1.7 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.342 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 69.1 t -146.0 136.75 18.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 109.287 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 23.7 ttp180 -79.9 53.11 1.6 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 110.242 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.551 1.157 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 61.7 t80 . . . . . 0 N--CA 1.452 -0.36 0 CA-C-O 120.52 0.2 . . . . 0.0 111.055 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 15.2 mm-40 -64.16 106.55 1.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 0.0 110.331 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.596 ' HE1' HG23 ' A' ' 10' ' ' VAL . 31.9 m95 -56.88 145.79 28.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 108.052 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -79.77 -26.42 40.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 110.306 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.464 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.0 OUTLIER -129.53 156.33 44.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.304 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 54.8 t-20 -66.28 73.25 0.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.464 ' N ' ' O ' ' A' ' 5' ' ' ARG . 3.5 mt -113.71 159.34 13.71 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.407 0 O-C-N 124.444 1.09 . . . . 0.0 109.272 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 19.4 ttt85 -52.75 169.19 0.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 0.0 110.263 179.874 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.403 ' CG ' ' H ' ' A' ' 10' ' ' VAL . 9.0 tttt -76.45 171.61 14.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 109.245 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.596 HG23 ' HE1' ' A' ' 3' ' ' TRP . 47.4 t -93.14 84.88 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.356 179.905 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.38 -21.28 64.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 110.329 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 60.8 t80 . . . . . 0 N--CA 1.452 -0.33 0 CA-C-O 120.382 0.134 . . . . 0.0 111.033 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.0 mp0 -63.46 106.8 0.98 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.594 1.184 . . . . 0.0 110.288 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 34.3 m95 -58.07 126.92 29.57 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.491 1.119 . . . . 0.0 108.013 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 33.1 tt0 -55.2 -24.85 29.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.443 1.089 . . . . 0.0 110.338 179.961 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.486 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.1 OUTLIER -136.48 156.23 48.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 110.302 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 44.6 t-20 -64.98 73.68 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.455 1.097 . . . . 0.0 109.353 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.486 ' N ' ' O ' ' A' ' 5' ' ' ARG . 3.5 mt -117.35 82.61 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 0.0 109.305 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.442 ' C ' ' O ' ' A' ' 7' ' ' ILE . 0.6 OUTLIER 35.42 -152.3 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.135 . . . . 0.0 110.247 179.989 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.441 ' CG ' ' N ' ' A' ' 10' ' ' VAL . 16.7 tttt -125.37 168.45 13.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 109.298 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.441 ' N ' ' CG ' ' A' ' 9' ' ' LYS . 3.4 p -127.72 91.63 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 23.0 tpp85 -74.12 -25.69 59.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.319 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.439 1.087 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' PHE . . . . . 0.636 ' CD2' ' O ' ' A' ' 1' ' ' PHE . 20.8 t80 . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.478 0.18 . . . . 0.0 111.042 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.548 ' O ' ' CD2' ' A' ' 3' ' ' TRP . 4.9 mp0 -85.72 74.65 10.2 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.581 1.175 . . . . 0.0 110.323 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.607 ' HB2' ' CE1' ' A' ' 1' ' ' PHE . 57.9 m95 -152.44 128.22 10.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 108.012 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 25.1 mt-30 -86.6 -53.37 5.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 110.223 -179.937 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.477 ' O ' ' N ' ' A' ' 7' ' ' ILE . 9.5 ptp180 -93.04 146.56 23.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.117 . . . . 0.0 110.244 -179.936 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 26.5 t-20 -52.63 90.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 109.283 179.956 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.948 ' O ' HG23 ' A' ' 10' ' ' VAL . 2.0 mm -95.73 110.1 23.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 109.263 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.415 ' C ' ' O ' ' A' ' 7' ' ' ILE . 53.0 mtp85 37.79 36.32 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.282 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 41.18 47.7 2.9 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.457 1.098 . . . . 0.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.948 HG23 ' O ' ' A' ' 7' ' ' ILE . 87.3 t -68.94 108.4 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.092 . . . . 0.0 109.358 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.405 ' O ' ' NE ' ' A' ' 11' ' ' ARG . 4.6 ttp180 -79.17 53.74 1.52 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 110.34 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' PHE . . . . . 0.632 ' CD2' ' O ' ' A' ' 1' ' ' PHE . 19.4 t80 . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.466 0.174 . . . . 0.0 111.03 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.556 ' O ' ' CD2' ' A' ' 3' ' ' TRP . 1.4 mt-30 -86.01 74.49 10.11 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.135 . . . . 0.0 110.352 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.651 ' CD1' HG21 ' A' ' 10' ' ' VAL . 56.4 m95 -152.23 138.46 18.37 Favored 'General case' 0 C--N 1.326 -0.45 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 -179.922 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 5.4 tt0 -98.79 -35.94 9.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 110.32 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.453 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.0 OUTLIER -91.94 146.02 24.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 110.277 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ASN . . . . . 0.415 ' OD1' ' N ' ' A' ' 6' ' ' ASN . 0.7 OUTLIER -55.44 89.15 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.262 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.48 ' CG2' ' N ' ' A' ' 8' ' ' ARG . 2.8 mm -91.09 165.3 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.544 1.153 . . . . 0.0 109.271 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.48 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 21.2 mtt180 -53.31 -170.1 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.573 1.171 . . . . 0.0 110.303 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 6.4 mttt -77.21 55.51 1.19 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.289 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.651 HG21 ' CD1' ' A' ' 3' ' ' TRP . 27.9 m -70.95 99.24 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.59 1.181 . . . . 0.0 109.285 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.0 tpm_? -79.85 53.01 1.57 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.495 1.122 . . . . 0.0 110.277 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 43.4 t80 . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.476 0.179 . . . . 0.0 111.034 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.0 mm-40 -67.83 108.34 2.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 110.29 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 26.9 m95 -57.93 149.24 23.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 108.037 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -75.96 -64.89 0.99 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.099 . . . . 0.0 110.308 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.496 ' O ' ' N ' ' A' ' 7' ' ' ILE . 3.3 ptp85 -93.29 146.14 23.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 110.296 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . 0.401 ' OD1' ' N ' ' A' ' 6' ' ' ASN . 1.0 OUTLIER -48.97 91.53 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.13 . . . . 0.0 109.278 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.496 ' N ' ' O ' ' A' ' 5' ' ' ARG . 1.3 mm -103.15 164.99 3.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 109.27 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.47 ' N ' HG22 ' A' ' 7' ' ' ILE . 8.9 ttm180 -78.59 -73.15 0.34 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 0.0 110.306 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.519 ' CG ' ' N ' ' A' ' 10' ' ' VAL . 1.9 tttm -159.89 164.88 33.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.453 1.096 . . . . 0.0 109.315 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.519 ' N ' ' CG ' ' A' ' 9' ' ' LYS . 3.1 p . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 61.4 t80 . . . . . 0 N--CA 1.452 -0.349 0 CA-C-O 120.505 0.193 . . . . 0.0 111.04 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -65.51 106.67 1.48 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.529 1.143 . . . . 0.0 110.231 -179.941 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' TRP . . . . . 0.861 ' CD1' HG22 ' A' ' 10' ' ' VAL . 32.7 m95 -56.54 131.06 47.64 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -46.3 -59.8 2.71 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 110.328 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.51 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.1 OUTLIER -95.65 146.95 24.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 0.0 110.333 179.99 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -46.22 92.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.421 1.076 . . . . 0.0 109.271 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.526 HG22 ' N ' ' A' ' 8' ' ' ARG . 1.1 mm -113.69 166.93 7.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 109.339 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.526 ' N ' HG22 ' A' ' 7' ' ' ILE . 1.2 mpt_? -77.19 -152.7 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.32 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.401 ' NZ ' ' O ' ' A' ' 10' ' ' VAL . 10.4 tmtt? -64.25 165.85 8.86 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.425 1.078 . . . . 0.0 109.298 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.861 HG22 ' CD1' ' A' ' 3' ' ' TRP . 13.1 t . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 109.319 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 40.6 t80 . . . . . 0 N--CA 1.452 -0.326 0 CA-C-O 120.49 0.186 . . . . 0.0 111.006 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.63 106.43 2.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 1.141 . . . . 0.0 110.335 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' TRP . . . . . 0.955 ' CD1' HG22 ' A' ' 10' ' ' VAL . 33.1 m95 -56.29 147.73 20.32 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.059 -1.089 . . . . 0.0 108.059 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 7.6 mp0 -60.72 -58.35 8.83 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.47 1.106 . . . . 0.0 110.287 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.549 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.4 OUTLIER -99.82 149.86 22.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 110.258 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . 0.408 ' C ' ' O ' ' A' ' 5' ' ' ARG . 54.5 t-20 -39.7 92.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 0.0 109.317 179.948 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.549 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.9 OUTLIER -124.11 167.29 18.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.439 1.087 . . . . 0.0 109.352 179.952 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.535 ' N ' HG22 ' A' ' 7' ' ' ILE . 6.7 ttt180 -153.63 170.41 20.92 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.531 1.144 . . . . 0.0 110.31 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.1 tttm 52.91 58.35 5.43 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.42 1.075 . . . . 0.0 109.305 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.955 HG22 ' CD1' ' A' ' 3' ' ' TRP . 45.4 t . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.437 1.086 . . . . 0.0 109.342 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 75.1 t80 . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.569 0.223 . . . . 0.0 110.983 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -62.19 106.36 0.72 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 110.336 179.95 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' TRP . . . . . 0.981 ' NE1' HG22 ' A' ' 10' ' ' VAL . 33.6 m95 -57.26 137.05 56.47 Favored 'General case' 0 C--N 1.326 -0.448 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 42.6 tt0 -48.03 -61.42 1.98 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.316 179.931 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.509 ' O ' ' N ' ' A' ' 7' ' ' ILE . 7.9 ptp180 -95.07 146.09 24.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.469 1.105 . . . . 0.0 110.258 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 29.9 t-20 -45.33 92.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.476 1.11 . . . . 0.0 109.277 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.509 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -119.53 163.55 16.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 109.357 179.976 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.46 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 2.6 mtt180 -74.91 -163.77 0.24 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.364 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -49.79 171.53 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.439 1.087 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.981 HG22 ' NE1' ' A' ' 3' ' ' TRP . 71.3 t . . . . . 0 C--N 1.323 -0.547 0 O-C-N 124.478 1.111 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 60.8 t80 . . . . . 0 N--CA 1.453 -0.314 0 CA-C-O 120.504 0.192 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' A' ' 4' ' ' GLN . 52.4 mt-30 -66.05 109.25 2.5 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.123 . . . . 0.0 110.322 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' TRP . . . . . 0.415 ' O ' ' C ' ' A' ' 4' ' ' GLN . 28.4 m95 -59.7 87.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 108.044 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 2' ' ' GLN . 38.0 tt0 -37.4 -34.25 0.09 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 110.363 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.483 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.3 OUTLIER -94.17 148.25 22.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 179.967 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . 0.4 ' OD1' ' C ' ' A' ' 6' ' ' ASN . 26.0 t-20 -65.05 72.52 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.107 . . . . 0.0 109.276 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.483 ' N ' ' O ' ' A' ' 5' ' ' ARG . 1.0 OUTLIER -130.96 162.09 39.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 109.333 179.979 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.427 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 25.5 mtt180 -72.18 165.21 24.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.43 1.081 . . . . 0.0 110.313 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.446 ' CD ' ' N ' ' A' ' 10' ' ' VAL . 1.0 OUTLIER -61.16 170.51 1.63 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.556 1.16 . . . . 0.0 109.3 -179.962 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.475 HG13 ' O ' ' A' ' 10' ' ' VAL . 7.5 p . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 0.0 109.225 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 49.8 t80 . . . . . 0 N--CA 1.452 -0.328 0 CA-C-O 120.5 0.19 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.7 pt20 -63.75 97.04 0.14 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.113 . . . . 0.0 110.274 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' TRP . . . . . 0.717 ' CD1' HG13 ' A' ' 10' ' ' VAL . 32.8 m95 -44.56 122.97 3.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.108 . . . . 0.0 108.045 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 2.1 mp0 -56.43 -70.93 0.1 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.094 . . . . 0.0 110.29 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.416 ' CD ' HD11 ' A' ' 7' ' ' ILE . 0.8 OUTLIER -87.39 144.07 26.94 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.533 1.145 . . . . 0.0 110.344 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 31.2 t-20 -64.12 81.88 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.539 1.149 . . . . 0.0 109.256 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.499 HG22 ' N ' ' A' ' 8' ' ' ARG . 28.1 mm -67.65 166.04 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.278 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.499 ' N ' HG22 ' A' ' 7' ' ' ILE . 0.8 OUTLIER -60.19 82.17 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.459 1.1 . . . . 0.0 110.314 179.961 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 7' ' ' ILE . 9.1 tmtt? 36.41 56.73 1.09 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.564 1.165 . . . . 0.0 109.281 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.717 HG13 ' CD1' ' A' ' 3' ' ' TRP . 7.2 p . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.221 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 29.8 t80 . . . . . 0 N--CA 1.452 -0.361 0 CA-C-O 120.536 0.207 . . . . 0.0 111.051 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -65.13 95.81 0.19 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.397 1.061 . . . . 0.0 110.348 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' TRP . . . . . 0.757 ' CD1' HG13 ' A' ' 10' ' ' VAL . 31.1 m95 -42.83 119.49 1.5 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 108.025 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' GLN . . . . . 0.401 ' C ' ' O ' ' A' ' 3' ' ' TRP . 60.5 tt0 -38.76 -79.01 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.56 1.163 . . . . 0.0 110.298 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.473 ' O ' ' N ' ' A' ' 7' ' ' ILE . 4.2 ptp180 -86.05 145.94 26.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.095 . . . . 0.0 110.297 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . 0.41 ' OD1' ' N ' ' A' ' 6' ' ' ASN . 0.7 OUTLIER -55.5 87.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.101 . . . . 0.0 109.275 -179.976 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.491 ' CG2' ' N ' ' A' ' 8' ' ' ARG . 3.0 mm -81.01 165.36 2.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.478 1.111 . . . . 0.0 109.349 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.491 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 37.8 mtt-85 -58.76 -152.23 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 110.326 179.927 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 12.4 mttt -75.06 57.64 0.83 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.315 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.757 HG13 ' CD1' ' A' ' 3' ' ' TRP . 3.0 p . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 58.2 t80 . . . . . 0 N--CA 1.453 -0.283 0 CA-C-O 120.456 0.169 . . . . 0.0 111.03 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 48.9 mm-40 -66.53 108.59 2.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.13 . . . . 0.0 110.247 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 27.0 m95 -58.84 130.54 47.46 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.956 -1.127 . . . . 0.0 107.956 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -61.5 -29.03 69.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.549 1.156 . . . . 0.0 110.276 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.489 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.0 OUTLIER -121.21 163.9 17.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.297 179.972 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . 0.421 ' OD1' ' N ' ' A' ' 6' ' ' ASN . 5.3 p-10 -64.83 72.71 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 109.309 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.489 ' N ' ' O ' ' A' ' 5' ' ' ARG . 2.4 mt -122.34 160.96 23.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.108 . . . . 0.0 109.281 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.424 ' N ' HG22 ' A' ' 7' ' ' ILE . 0.0 OUTLIER -158.0 55.37 0.47 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.543 1.152 . . . . 0.0 110.329 -179.943 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 4.1 mtpp -116.41 45.88 1.7 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.342 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 69.1 t . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 109.287 -179.989 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 61.7 t80 . . . . . 0 N--CA 1.452 -0.36 0 CA-C-O 120.52 0.2 . . . . 0.0 111.055 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 15.2 mm-40 -64.16 106.55 1.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 0.0 110.331 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' TRP . . . . . 0.596 ' HE1' HG23 ' A' ' 10' ' ' VAL . 31.9 m95 -56.88 145.79 28.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 108.052 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -79.77 -26.42 40.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 110.306 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.464 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.0 OUTLIER -129.53 156.33 44.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.304 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 54.8 t-20 -66.28 73.25 0.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.464 ' N ' ' O ' ' A' ' 5' ' ' ARG . 3.5 mt -113.71 159.34 13.71 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.407 0 O-C-N 124.444 1.09 . . . . 0.0 109.272 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 19.4 ttt85 -52.75 169.19 0.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 0.0 110.263 179.874 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.403 ' CG ' ' H ' ' A' ' 10' ' ' VAL . 9.0 tttt -76.45 171.61 14.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 109.245 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.596 HG23 ' HE1' ' A' ' 3' ' ' TRP . 47.4 t . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.356 179.905 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 60.8 t80 . . . . . 0 N--CA 1.452 -0.33 0 CA-C-O 120.382 0.134 . . . . 0.0 111.033 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.0 mp0 -63.46 106.8 0.98 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.594 1.184 . . . . 0.0 110.288 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 34.3 m95 -58.07 126.92 29.57 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.491 1.119 . . . . 0.0 108.013 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 33.1 tt0 -55.2 -24.85 29.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.443 1.089 . . . . 0.0 110.338 179.961 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.486 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.1 OUTLIER -136.48 156.23 48.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 110.302 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 44.6 t-20 -64.98 73.68 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.455 1.097 . . . . 0.0 109.353 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.486 ' N ' ' O ' ' A' ' 5' ' ' ARG . 3.5 mt -117.35 82.61 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 0.0 109.305 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.442 ' C ' ' O ' ' A' ' 7' ' ' ILE . 0.6 OUTLIER 35.42 -152.3 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.135 . . . . 0.0 110.247 179.989 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.441 ' CG ' ' N ' ' A' ' 10' ' ' VAL . 16.7 tttt -125.37 168.45 13.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 109.298 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.441 ' N ' ' CG ' ' A' ' 9' ' ' LYS . 3.4 p . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 1' ' ' PHE . . . . . 0.636 ' CD2' ' O ' ' A' ' 1' ' ' PHE . 20.8 t80 . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.478 0.18 . . . . 0.0 111.042 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . 0.548 ' O ' ' CD2' ' A' ' 3' ' ' TRP . 4.9 mp0 -85.72 74.65 10.2 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.581 1.175 . . . . 0.0 110.323 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' TRP . . . . . 0.607 ' HB2' ' CE1' ' A' ' 1' ' ' PHE . 57.9 m95 -152.44 128.22 10.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 108.012 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 25.1 mt-30 -86.6 -53.37 5.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 110.223 -179.937 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.477 ' O ' ' N ' ' A' ' 7' ' ' ILE . 9.5 ptp180 -93.04 146.56 23.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.117 . . . . 0.0 110.244 -179.936 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 26.5 t-20 -52.63 90.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 109.283 179.956 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.948 ' O ' HG23 ' A' ' 10' ' ' VAL . 2.0 mm -95.73 110.1 23.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 109.263 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.415 ' C ' ' O ' ' A' ' 7' ' ' ILE . 53.0 mtp85 37.79 36.32 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.282 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 41.18 47.7 2.9 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.457 1.098 . . . . 0.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.948 HG23 ' O ' ' A' ' 7' ' ' ILE . 87.3 t . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.092 . . . . 0.0 109.358 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 1' ' ' PHE . . . . . 0.632 ' CD2' ' O ' ' A' ' 1' ' ' PHE . 19.4 t80 . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.466 0.174 . . . . 0.0 111.03 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . 0.556 ' O ' ' CD2' ' A' ' 3' ' ' TRP . 1.4 mt-30 -86.01 74.49 10.11 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.135 . . . . 0.0 110.352 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' TRP . . . . . 0.651 ' CD1' HG21 ' A' ' 10' ' ' VAL . 56.4 m95 -152.23 138.46 18.37 Favored 'General case' 0 C--N 1.326 -0.45 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 -179.922 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 5.4 tt0 -98.79 -35.94 9.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 110.32 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.453 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.0 OUTLIER -91.94 146.02 24.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 110.277 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . 0.415 ' OD1' ' N ' ' A' ' 6' ' ' ASN . 0.7 OUTLIER -55.44 89.15 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.262 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.48 ' CG2' ' N ' ' A' ' 8' ' ' ARG . 2.8 mm -91.09 165.3 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.544 1.153 . . . . 0.0 109.271 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.48 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 21.2 mtt180 -53.31 -170.1 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.573 1.171 . . . . 0.0 110.303 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 6.4 mttt -77.21 55.51 1.19 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.289 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.651 HG21 ' CD1' ' A' ' 3' ' ' TRP . 27.9 m . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.59 1.181 . . . . 0.0 109.285 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 43.4 t80 . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.476 0.179 . . . . 0.0 111.034 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.0 mm-40 -67.83 108.34 2.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 110.29 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 26.9 m95 -57.93 149.24 23.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 108.037 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -75.96 -64.89 0.99 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.099 . . . . 0.0 110.308 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.496 ' O ' ' N ' ' A' ' 7' ' ' ILE . 3.3 ptp85 -93.29 146.14 23.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 110.296 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . 0.401 ' OD1' ' N ' ' A' ' 6' ' ' ASN . 1.0 OUTLIER -48.97 91.53 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.13 . . . . 0.0 109.278 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.496 ' N ' ' O ' ' A' ' 5' ' ' ARG . 1.3 mm -103.15 164.99 3.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 109.27 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.47 ' N ' HG22 ' A' ' 7' ' ' ILE . 8.9 ttm180 -78.59 -73.15 0.34 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 0.0 110.306 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.519 ' CG ' ' N ' ' A' ' 10' ' ' VAL . 1.9 tttm -159.89 164.88 33.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.453 1.096 . . . . 0.0 109.315 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.519 ' N ' ' CG ' ' A' ' 9' ' ' LYS . 3.1 p -121.37 86.56 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -70.44 -24.57 62.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.55 1.156 . . . . 0.0 110.294 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 61.4 t80 . . . . . 0 N--CA 1.452 -0.349 0 CA-C-O 120.505 0.193 . . . . 0.0 111.04 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -65.51 106.67 1.48 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.529 1.143 . . . . 0.0 110.231 -179.941 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.861 ' CD1' HG22 ' A' ' 10' ' ' VAL . 32.7 m95 -56.54 131.06 47.64 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -46.3 -59.8 2.71 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 110.328 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.51 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.1 OUTLIER -95.65 146.95 24.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 0.0 110.333 179.99 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -46.22 92.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.421 1.076 . . . . 0.0 109.271 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.526 HG22 ' N ' ' A' ' 8' ' ' ARG . 1.1 mm -113.69 166.93 7.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 109.339 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.526 ' N ' HG22 ' A' ' 7' ' ' ILE . 1.2 mpt_? -77.19 -152.7 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.32 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.401 ' NZ ' ' O ' ' A' ' 10' ' ' VAL . 10.4 tmtt? -64.25 165.85 8.86 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.425 1.078 . . . . 0.0 109.298 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.861 HG22 ' CD1' ' A' ' 3' ' ' TRP . 13.1 t -117.02 155.45 18.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 109.319 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.0 ttm-85 -79.17 53.09 1.4 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 0.0 110.281 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 40.6 t80 . . . . . 0 N--CA 1.452 -0.326 0 CA-C-O 120.49 0.186 . . . . 0.0 111.006 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.63 106.43 2.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 1.141 . . . . 0.0 110.335 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.955 ' CD1' HG22 ' A' ' 10' ' ' VAL . 33.1 m95 -56.29 147.73 20.32 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.059 -1.089 . . . . 0.0 108.059 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 7.6 mp0 -60.72 -58.35 8.83 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.47 1.106 . . . . 0.0 110.287 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.549 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.4 OUTLIER -99.82 149.86 22.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 110.258 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . 0.408 ' C ' ' O ' ' A' ' 5' ' ' ARG . 54.5 t-20 -39.7 92.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 0.0 109.317 179.948 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.549 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.9 OUTLIER -124.11 167.29 18.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.439 1.087 . . . . 0.0 109.352 179.952 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.535 ' N ' HG22 ' A' ' 7' ' ' ILE . 6.7 ttt180 -153.63 170.41 20.92 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.531 1.144 . . . . 0.0 110.31 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.1 tttm 52.91 58.35 5.43 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.42 1.075 . . . . 0.0 109.305 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.955 HG22 ' CD1' ' A' ' 3' ' ' TRP . 45.4 t -61.12 117.06 2.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.437 1.086 . . . . 0.0 109.342 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.409 ' O ' ' NE ' ' A' ' 11' ' ' ARG . 4.1 ttp180 -79.82 53.09 1.58 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 0.0 110.283 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.429 0 O-C-N 124.491 1.119 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 75.1 t80 . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.569 0.223 . . . . 0.0 110.983 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -62.19 106.36 0.72 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 110.336 179.95 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.981 ' NE1' HG22 ' A' ' 10' ' ' VAL . 33.6 m95 -57.26 137.05 56.47 Favored 'General case' 0 C--N 1.326 -0.448 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 42.6 tt0 -48.03 -61.42 1.98 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.316 179.931 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.509 ' O ' ' N ' ' A' ' 7' ' ' ILE . 7.9 ptp180 -95.07 146.09 24.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.469 1.105 . . . . 0.0 110.258 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 29.9 t-20 -45.33 92.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.476 1.11 . . . . 0.0 109.277 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.509 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -119.53 163.55 16.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 109.357 179.976 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.46 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 2.6 mtt180 -74.91 -163.77 0.24 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.364 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -49.79 171.53 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.439 1.087 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.981 HG22 ' NE1' ' A' ' 3' ' ' TRP . 71.3 t -106.69 136.37 41.74 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.547 0 O-C-N 124.478 1.111 . . . . 0.0 109.295 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.468 ' O ' ' NE ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -95.13 61.55 2.45 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 110.259 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.518 1.136 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 60.8 t80 . . . . . 0 N--CA 1.453 -0.314 0 CA-C-O 120.504 0.192 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' A' ' 4' ' ' GLN . 52.4 mt-30 -66.05 109.25 2.5 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.123 . . . . 0.0 110.322 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.415 ' O ' ' C ' ' A' ' 4' ' ' GLN . 28.4 m95 -59.7 87.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 108.044 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 2' ' ' GLN . 38.0 tt0 -37.4 -34.25 0.09 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 110.363 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.483 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.3 OUTLIER -94.17 148.25 22.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 179.967 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . 0.4 ' OD1' ' C ' ' A' ' 6' ' ' ASN . 26.0 t-20 -65.05 72.52 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.107 . . . . 0.0 109.276 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.483 ' N ' ' O ' ' A' ' 5' ' ' ARG . 1.0 OUTLIER -130.96 162.09 39.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 109.333 179.979 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.427 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 25.5 mtt180 -72.18 165.21 24.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.43 1.081 . . . . 0.0 110.313 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.446 ' CD ' ' N ' ' A' ' 10' ' ' VAL . 1.0 OUTLIER -61.16 170.51 1.63 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.556 1.16 . . . . 0.0 109.3 -179.962 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.475 HG13 ' O ' ' A' ' 10' ' ' VAL . 7.5 p -126.76 86.57 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 0.0 109.225 -179.945 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.5 tpm_? -78.43 -23.23 46.73 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 0.0 110.257 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.155 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 49.8 t80 . . . . . 0 N--CA 1.452 -0.328 0 CA-C-O 120.5 0.19 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.7 pt20 -63.75 97.04 0.14 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.113 . . . . 0.0 110.274 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.717 ' CD1' HG13 ' A' ' 10' ' ' VAL . 32.8 m95 -44.56 122.97 3.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.108 . . . . 0.0 108.045 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 2.1 mp0 -56.43 -70.93 0.1 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.094 . . . . 0.0 110.29 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.416 ' CD ' HD11 ' A' ' 7' ' ' ILE . 0.8 OUTLIER -87.39 144.07 26.94 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.533 1.145 . . . . 0.0 110.344 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 31.2 t-20 -64.12 81.88 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.539 1.149 . . . . 0.0 109.256 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.499 HG22 ' N ' ' A' ' 8' ' ' ARG . 28.1 mm -67.65 166.04 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.278 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.499 ' N ' HG22 ' A' ' 7' ' ' ILE . 0.8 OUTLIER -60.19 82.17 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.459 1.1 . . . . 0.0 110.314 179.961 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 7' ' ' ILE . 9.1 tmtt? 36.41 56.73 1.09 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.564 1.165 . . . . 0.0 109.281 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.717 HG13 ' CD1' ' A' ' 3' ' ' TRP . 7.2 p -70.5 60.73 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.221 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.422 ' N ' ' O ' ' A' ' 9' ' ' LYS . 1.7 tpm_? -70.3 -19.47 63.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.157 . . . . 0.0 110.367 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 29.8 t80 . . . . . 0 N--CA 1.452 -0.361 0 CA-C-O 120.536 0.207 . . . . 0.0 111.051 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -65.13 95.81 0.19 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.397 1.061 . . . . 0.0 110.348 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.757 ' CD1' HG13 ' A' ' 10' ' ' VAL . 31.1 m95 -42.83 119.49 1.5 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 108.025 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . 0.401 ' C ' ' O ' ' A' ' 3' ' ' TRP . 60.5 tt0 -38.76 -79.01 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.56 1.163 . . . . 0.0 110.298 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.473 ' O ' ' N ' ' A' ' 7' ' ' ILE . 4.2 ptp180 -86.05 145.94 26.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.095 . . . . 0.0 110.297 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . 0.41 ' OD1' ' N ' ' A' ' 6' ' ' ASN . 0.7 OUTLIER -55.5 87.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.101 . . . . 0.0 109.275 -179.976 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.491 ' CG2' ' N ' ' A' ' 8' ' ' ARG . 3.0 mm -81.01 165.36 2.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.478 1.111 . . . . 0.0 109.349 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.491 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 37.8 mtt-85 -58.76 -152.23 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 110.326 179.927 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 12.4 mttt -75.06 57.64 0.83 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.315 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.808 HG22 ' H ' ' A' ' 11' ' ' ARG . 3.0 p -89.7 -167.57 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.808 ' H ' HG22 ' A' ' 10' ' ' VAL . 17.1 ttp180 -73.39 56.69 0.5 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.439 1.087 . . . . 0.0 110.353 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 58.2 t80 . . . . . 0 N--CA 1.453 -0.283 0 CA-C-O 120.456 0.169 . . . . 0.0 111.03 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 48.9 mm-40 -66.53 108.59 2.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.13 . . . . 0.0 110.247 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 27.0 m95 -58.84 130.54 47.46 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.956 -1.127 . . . . 0.0 107.956 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -61.5 -29.03 69.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.549 1.156 . . . . 0.0 110.276 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.489 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.0 OUTLIER -121.21 163.9 17.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.297 179.972 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . 0.421 ' OD1' ' N ' ' A' ' 6' ' ' ASN . 5.3 p-10 -64.83 72.71 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 109.309 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.489 ' N ' ' O ' ' A' ' 5' ' ' ARG . 2.4 mt -122.34 160.96 23.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.108 . . . . 0.0 109.281 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.424 ' N ' HG22 ' A' ' 7' ' ' ILE . 0.0 OUTLIER -158.0 55.37 0.47 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.543 1.152 . . . . 0.0 110.329 -179.943 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 4.1 mtpp -116.41 45.88 1.7 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.342 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 69.1 t -146.0 136.75 18.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 109.287 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 23.7 ttp180 -79.9 53.11 1.6 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 110.242 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.551 1.157 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 61.7 t80 . . . . . 0 N--CA 1.452 -0.36 0 CA-C-O 120.52 0.2 . . . . 0.0 111.055 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 15.2 mm-40 -64.16 106.55 1.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 0.0 110.331 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.596 ' HE1' HG23 ' A' ' 10' ' ' VAL . 31.9 m95 -56.88 145.79 28.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 108.052 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -79.77 -26.42 40.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 110.306 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.464 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.0 OUTLIER -129.53 156.33 44.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.304 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 54.8 t-20 -66.28 73.25 0.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.464 ' N ' ' O ' ' A' ' 5' ' ' ARG . 3.5 mt -113.71 159.34 13.71 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.407 0 O-C-N 124.444 1.09 . . . . 0.0 109.272 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 19.4 ttt85 -52.75 169.19 0.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 0.0 110.263 179.874 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.403 ' CG ' ' H ' ' A' ' 10' ' ' VAL . 9.0 tttt -76.45 171.61 14.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 109.245 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.596 HG23 ' HE1' ' A' ' 3' ' ' TRP . 47.4 t -93.14 84.88 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.356 179.905 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.38 -21.28 64.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 110.329 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 60.8 t80 . . . . . 0 N--CA 1.452 -0.33 0 CA-C-O 120.382 0.134 . . . . 0.0 111.033 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.0 mp0 -63.46 106.8 0.98 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.594 1.184 . . . . 0.0 110.288 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 34.3 m95 -58.07 126.92 29.57 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.491 1.119 . . . . 0.0 108.013 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 33.1 tt0 -55.2 -24.85 29.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.443 1.089 . . . . 0.0 110.338 179.961 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.486 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.1 OUTLIER -136.48 156.23 48.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 110.302 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 44.6 t-20 -64.98 73.68 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.455 1.097 . . . . 0.0 109.353 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.486 ' N ' ' O ' ' A' ' 5' ' ' ARG . 3.5 mt -117.35 82.61 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 0.0 109.305 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.442 ' C ' ' O ' ' A' ' 7' ' ' ILE . 0.6 OUTLIER 35.42 -152.3 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.135 . . . . 0.0 110.247 179.989 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.441 ' CG ' ' N ' ' A' ' 10' ' ' VAL . 16.7 tttt -125.37 168.45 13.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 109.298 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.441 ' N ' ' CG ' ' A' ' 9' ' ' LYS . 3.4 p -127.72 91.63 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 23.0 tpp85 -74.12 -25.69 59.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.319 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.439 1.087 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . 0.636 ' CD2' ' O ' ' A' ' 1' ' ' PHE . 20.8 t80 . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.478 0.18 . . . . 0.0 111.042 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.548 ' O ' ' CD2' ' A' ' 3' ' ' TRP . 4.9 mp0 -85.72 74.65 10.2 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.581 1.175 . . . . 0.0 110.323 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.607 ' HB2' ' CE1' ' A' ' 1' ' ' PHE . 57.9 m95 -152.44 128.22 10.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 108.012 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 25.1 mt-30 -86.6 -53.37 5.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 110.223 -179.937 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.477 ' O ' ' N ' ' A' ' 7' ' ' ILE . 9.5 ptp180 -93.04 146.56 23.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.117 . . . . 0.0 110.244 -179.936 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 26.5 t-20 -52.63 90.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 109.283 179.956 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.948 ' O ' HG23 ' A' ' 10' ' ' VAL . 2.0 mm -95.73 110.1 23.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 109.263 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.415 ' C ' ' O ' ' A' ' 7' ' ' ILE . 53.0 mtp85 37.79 36.32 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.282 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 41.18 47.7 2.9 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.457 1.098 . . . . 0.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.948 HG23 ' O ' ' A' ' 7' ' ' ILE . 87.3 t -68.94 108.4 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.092 . . . . 0.0 109.358 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.405 ' O ' ' NE ' ' A' ' 11' ' ' ARG . 4.6 ttp180 -79.17 53.74 1.52 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 110.34 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . 0.632 ' CD2' ' O ' ' A' ' 1' ' ' PHE . 19.4 t80 . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.466 0.174 . . . . 0.0 111.03 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.556 ' O ' ' CD2' ' A' ' 3' ' ' TRP . 1.4 mt-30 -86.01 74.49 10.11 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.135 . . . . 0.0 110.352 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.651 ' CD1' HG21 ' A' ' 10' ' ' VAL . 56.4 m95 -152.23 138.46 18.37 Favored 'General case' 0 C--N 1.326 -0.45 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 -179.922 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 5.4 tt0 -98.79 -35.94 9.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 110.32 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.453 ' O ' ' N ' ' A' ' 7' ' ' ILE . 0.0 OUTLIER -91.94 146.02 24.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 110.277 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . 0.415 ' OD1' ' N ' ' A' ' 6' ' ' ASN . 0.7 OUTLIER -55.44 89.15 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.262 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.48 ' CG2' ' N ' ' A' ' 8' ' ' ARG . 2.8 mm -91.09 165.3 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.544 1.153 . . . . 0.0 109.271 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.48 ' N ' ' CG2' ' A' ' 7' ' ' ILE . 21.2 mtt180 -53.31 -170.1 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.573 1.171 . . . . 0.0 110.303 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 6.4 mttt -77.21 55.51 1.19 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.289 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.651 HG21 ' CD1' ' A' ' 3' ' ' TRP . 27.9 m -70.95 99.24 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.59 1.181 . . . . 0.0 109.285 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.0 tpm_? -79.85 53.01 1.57 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.495 1.122 . . . . 0.0 110.277 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 . . . . . . . . . . 0 0 . 1 stop_ save_